diff --git "a/Liability/REDOX Interference.csv" "b/Liability/REDOX Interference.csv" deleted file mode 100644--- "a/Liability/REDOX Interference.csv" +++ /dev/null @@ -1,4467 +0,0 @@ -REGID_1,REGID_2,newSMILES_1,newSMILES_2,log_AC50_M,Efficacy,CC-v2,Outcome,InChIKey,AC50_uM_1,AC50_uM_2,ID,ROMol -NCGC00385453-01,,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(OC)C6O)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,,-5.7469,19.5,4.0,0,AACVPYUISGWNOU-UHFFFAOYSA-N,1.791164,,, -NCGC00160217-03,,O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34,,,0.0,4.0,0,AAGFPTSOPGCENQ-UHFFFAOYSA-N,,,, -NCGC00378720-01,,COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1,,,0.0,4.0,0,AAHNBILIYONQLX-UHFFFAOYSA-N,,,, -NCGC00385056-01,,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,,-5.7351,11.0,4.0,0,AAHSTEUFCXJGIV-UHFFFAOYSA-N,1.840523,,, -NCGC00381001-01,,CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C,,-5.1007,18.0,4.0,0,AAIIJIOWYALNCC-UHFFFAOYSA-N,7.931265,,, -NCGC00164574-14,,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,,-5.0238,10.716,4.0,0,AAKJLRGGTJKAMG-UHFFFAOYSA-N,9.466235,,, -NCGC00180418-02,,C[C@@]12C[C@@H](c3ccoc3)OC(=O)C1CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O)C(=O)O2,,-4.633,-17.031,4.0,0,AALLCALQGXXWNA-UHFFFAOYSA-N,23.280875,,, -NCGC00386510-01,,CC1(C)CCC(C)(C)c2cc([C@@H](O)C(=O)Nc3ccc(C(=O)O)cc3F)ccc21,,-4.4738,28.179,4.0,0,AANFHDFOMFRLLR-UHFFFAOYSA-N,33.587471,,, -NCGC00385419-01,,COC(=O)CCc1cc2ccoc2c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,AARIHENRSOEJOC-UHFFFAOYSA-N,,,, -NCGC00347946-02,,Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CNc1ccc(C#N)cc1)c1cccc(F)c1,,-4.5738,-11.437,4.0,0,AATMNHPDEZNXEK-UHFFFAOYSA-N,26.679476,,, -NCGC00484064-01,,COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I,,,0.0,4.0,0,AATPYXMXFBBKFO-UHFFFAOYSA-N,,,, -NCGC00386822-01,,O=C(c1ccc(Cl)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,,,0.0,4.0,0,AAYTXOPXLXAKHP-UHFFFAOYSA-N,,,, -NCGC00371047-02,,CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc([S+](N)(=O)[O-])cc2)c1C,,,0.0,4.0,0,ABACVOXFUHDKNZ-UHFFFAOYSA-N,,,, -NCGC00387310-01,,Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl,,,0.0,4.0,0,ABGOSOMRWSYAOB-UHFFFAOYSA-N,,,, -NCGC00379138-01,,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3n(c2=O)CCCC3)CC1,,-4.4238,25.212,2.4,0,ABLOJQGCNLNCFS-UHFFFAOYSA-N,37.685762,,, -NCGC00384979-01,,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H]1O,,-4.9969,21.631,4.0,0,ABORWESIKJVKBN-UHFFFAOYSA-N,10.072457,,, -NCGC00384727-01,,CC1OC(OCC2OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC45C)C3(C)CO)C(O)C(O)C2O)C(O)C(O)C1O,,-5.6469,23.32,2.4,0,ABTNALLHJFCFRZ-UHFFFAOYSA-N,2.254942,,, -NCGC00380170-01,,CC(O)(CC(=O)O)CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,,-4.9351,-19.359,4.0,0,ABVDJKDAAWCYKH-UHFFFAOYSA-N,11.612917,,, -NCGC00380761-01,,COC1C(CO)OC(n2cnc3c(=O)[nH]cnc32)C1O,,,0.0,4.0,0,ABXDBVMGRKZFRC-UHFFFAOYSA-N,,,, -NCGC00485487-01,,CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cncc(C(C)(C)O)c4)cc3c21,,,0.0,4.0,0,ACCFLVVUVBJNGT-UHFFFAOYSA-N,,,, -NCGC00180170-02,,COc1ccc2c3c4n(c2c1)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3OCC=C(C)C,,,0.0,4.0,0,ACGHJVZDNQZJOV-UHFFFAOYSA-N,,,, -NCGC00370740-02,,CC(C)[S+](=O)([O-])NC[C@H](C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1,,,0.0,4.0,0,ACOXQYLJOQAHST-UHFFFAOYSA-N,,,, -NCGC00380942-01,,CC1(C)CCCC2(C)C(C(=O)O)=CCC12,,,0.0,4.0,0,ACQRUPZAAPLQQP-UHFFFAOYSA-N,,,, -NCGC00386279-01,,CO[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O,,-5.7238,24.0,2.4,0,ACTOXUHEUCPTEW-UHFFFAOYSA-N,1.888762,,, -NCGC00345804-10,,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21,,,0.0,4.0,0,ACWZRVQXLIRSDF-UHFFFAOYSA-N,,,, -NCGC00381390-01,,CC1(C=O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3,,,0.0,4.0,0,ACXLVKYMISNUFD-UHFFFAOYSA-N,,,, -NCGC00379172-01,,O=C(Nc1ccc(F)cc1)N1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1,,-4.5738,-9.741,4.0,0,ADCDUDFEGFKKQH-UHFFFAOYSA-N,26.679476,,, -NCGC00347533-02,,COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)C(=O)[C@]1(C)C1CC[C@]3(C)C(CC(=O)O[C@H]3c3ccoc3)[C@]13O[C@@H]32,,-6.6007,16.0,4.0,0,ADDLXGZBTXNVDS-UHFFFAOYSA-N,0.250809,,, -NCGC00386208-01,,Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1,,,0.0,4.0,0,ADFCQWZHKCXPAJ-UHFFFAOYSA-N,,,, -NCGC00169248-02,,CC1=CCC2C(C)(CO)CCCC2(C)C1CC12OC1C(O)C(CO)=CC2O,,-4.683,16.33,4.0,0,ADIALAZTBGIRSN-UHFFFAOYSA-N,20.749102,,, -NCGC00386432-02,,CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1,,-5.2238,11.777,4.0,0,ADZBMFGQQWPHMJ-UHFFFAOYSA-N,5.972791,,, -NCGC00169485-03,,C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,,,0.0,4.0,0,AEBORMNUOJEQOL-UHFFFAOYSA-N,,,, -NCGC00386199-02,,Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1,,-5.1238,22.393,2.4,0,AECDBHGVIIRMOI-UHFFFAOYSA-N,7.519298,,, -NCGC00379228-03,,CCC(C)CNCC(=O)N1CCc2sccc2C1COc1cccc(C)c1,,,0.0,4.0,0,AEENEMOEBJOKGN-UHFFFAOYSA-N,,,, -NCGC00347719-02,,CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C,,-4.9007,12.0,4.0,0,AEGZYCGXUREGSM-UHFFFAOYSA-N,12.570207,,, -NCGC00381315-01,,CC(O)C(=O)/C=C/C=C/C(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12,,,0.0,4.0,0,AEKOKNWQDFKVGO-UHFFFAOYSA-N,,,, -NCGC00384772-01,,C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12,,,0.0,4.0,0,AEYUKLGVHVHAGC-UHFFFAOYSA-N,,,, -NCGC00384971-01,,O=C(OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1,,-4.9351,-18.245,4.0,0,AFHCRQREQZIDSI-UHFFFAOYSA-N,11.612917,,, -NCGC00387879-03,,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl,,,0.0,4.0,0,AFJRDFWMXUECEW-UHFFFAOYSA-N,,,, -NCGC00370728-03,,CCn1c2ccccc2c2cc(Nc3ccnc(NCCCN4CCOCC4)n3)ccc21,,-5.3738,15.762,4.0,0,AFTZZRFCMOAFCR-UHFFFAOYSA-N,4.228412,,, -NCGC00347741-02,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)C(=O)O1,,-5.1007,19.428,4.0,0,AFYIWKNGSIYXCQ-UHFFFAOYSA-N,7.931265,,, -NCGC00350414-04,,Cc1cc(C)c([S+](=O)([O-])n2cc(C)cc2C)c(C)c1,,,0.0,4.0,0,AFZWZVLPIMHLSE-UHFFFAOYSA-N,,,, -NCGC00385841-01,,C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)=O)[C@@H]3C[C@H]12,,,0.0,4.0,0,AGIQIKMGJVLKMA-UHFFFAOYSA-N,,,, -NCGC00350360-01,,COc1cccc(NCCC2(c3ccccc3)CC(C)(C)OC(C)(C)C2)c1,,,0.0,4.0,0,AGLCGCXQQDBYKJ-UHFFFAOYSA-N,,,, -NCGC00380310-01,,C=C(C)C1CC(O)C(C)C12CC(O)C1(C)OC1C2O,,-4.6238,29.982,2.4,0,AGWUSGPKXCAQOS-UHFFFAOYSA-N,23.778108,,, -NCGC00390670-01,,Cc1nnc(C[C@@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)o1,,-5.4738,23.728,1.4,0,AGYIAWHWIUZNSD-UHFFFAOYSA-N,3.358747,,, -NCGC00346706-07,,CCCCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1,,,0.0,4.0,0,AHCYOTLTLQTPSU-UHFFFAOYSA-N,,,, -NCGC00390611-01,,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl,,,0.0,4.0,0,AHDFWNJLFALBJP-UHFFFAOYSA-N,,,, -NCGC00263129-21,,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,,,0.0,4.0,0,AHJRHEGDXFFMBM-UHFFFAOYSA-N,,,, -NCGC00380828-01,,C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O[C@@H]([C@@H]3O)[C@@H]12,,,0.0,4.0,0,AHKUFTRUMQKIPH-UHFFFAOYSA-N,,,, -NCGC00378804-01,,COc1ccc(F)cc1-c1cc(NC(=O)[C@@H]2CCCNC2)ncc1Cl,,-4.4238,14.715,4.0,0,AHMKHNVZGOQLRQ-UHFFFAOYSA-N,37.685762,,, -NCGC00180342-02,,COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2,,-4.533,10.339,4.0,0,AHNUBWYOIHCGFN-UHFFFAOYSA-N,29.308885,,, -NCGC00387461-01,,C#CC(=O)N(c1ccc(OC)cc1OC)C(C(=O)NCC(=O)OCC)c1cccs1,,,0.0,4.0,0,AHOOZADJPNUFOQ-UHFFFAOYSA-N,,,, -NCGC00386555-01,,Fc1ccc(C2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,,,0.0,4.0,0,AHOUBRCZNHFOSL-UHFFFAOYSA-N,,,, -NCGC00169934-02,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\CO)[C@@H]1CC(=O)OCCc1ccc(O)cc1,,-4.7351,26.565,2.4,0,AHTRGGWSBFOEEG-UHFFFAOYSA-N,18.405232,,, -NCGC00345793-08,,CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1,,-5.3238,12.37,4.0,0,AHYMHWXQRWRBKT-UHFFFAOYSA-N,4.744356,,, -NCGC00247624-03,,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12,,-5.9738,65.892,1.2,1,AIGAZQPHXLWMOJ-UHFFFAOYSA-N,1.062129,,, -NCGC00485262-01,,C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C,,,0.0,4.0,0,AIIXYCDTEGICEE-UHFFFAOYSA-N,,,, -NCGC00371046-02,,COc1ccc2c(c1)c(CCN(C)C)cn2[S+](=O)([O-])c1ccccc1,,-4.5738,14.642,4.0,0,AIJIQCBYMBZLJD-UHFFFAOYSA-N,26.679476,,, -NCGC00483924-01,,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,,-5.4238,32.742,1.2,1,AILRADAXUVEEIR-UHFFFAOYSA-N,3.768576,,, -NCGC00263016-01,,CCCCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NCCCc1ccncc1,,-5.3238,9.736,4.0,0,AIUJHENHBJHHMY-UHFFFAOYSA-N,4.744356,,, -NCGC00390594-01,,CN(C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1,,,0.0,4.0,0,AIWJVLQNYNCDSL-UHFFFAOYSA-N,,,, -NCGC00379103-02,,COC(=O)CC1CC(c2ccc(O)cc2)=NO1,,,0.0,4.0,0,AIXMJTYHQHQJLU-UHFFFAOYSA-N,,,, -NCGC00380814-01,,CC(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.6738,-15.794,4.0,0,AJLVEHFNMNRXNI-UHFFFAOYSA-N,21.192261,,, -NCGC00345492-11,,COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1,,,0.0,4.0,0,AJRGHIGYPXNABY-UHFFFAOYSA-N,,,, -NCGC00386932-01,,COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(O)C1,,,0.0,4.0,0,AJYHHWYDOWTOKZ-UHFFFAOYSA-N,,,, -NCGC00381233-01,,O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,,-4.9351,-18.697,4.0,0,AKARZXADDNXORH-UHFFFAOYSA-N,11.612917,,, -NCGC00263215-11,,CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1,,-5.4633,-10.533,4.0,0,AKCRNFFTGXBONI-UHFFFAOYSA-N,3.441128,,, -NCGC00384598-01,,C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)C3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2C2C(C)(C)[C@@]21OC(=O)C(C)CC,,-4.6851,-10.381,4.0,0,AKFIXMYXISUTAF-UHFFFAOYSA-N,20.651011,,, -NCGC00384183-06,,CCOC(=O)c1ccc(-c2ccc(OC(=O)N(C)Cc3cccc(-c4ccncc4)c3)cc2)cc1,,,0.0,4.0,0,AKIIPHDGVCFVCC-UHFFFAOYSA-N,,,, -NCGC00168922-02,,C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CC/C(C)=C/C(=O)OC,,-4.733,12.955,4.0,0,AKIRMBMADXTLAC-UHFFFAOYSA-N,18.492656,,, -NCGC00345851-04,,Cc1c(CN2CCN([S+](C)(=O)[O-])CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,,-5.4238,19.787,4.0,0,AKKCGLXULFRAET-UHFFFAOYSA-N,3.768576,,, -NCGC00180420-03,,COc1cc(C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)ccc1O,,,0.0,4.0,0,AKNILCMFRRDTEY-UHFFFAOYSA-N,,,, -NCGC00390276-01,,CC(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(N)=O,,-4.4238,25.472,2.4,0,AKOOIMKXADOPDA-UHFFFAOYSA-N,37.685762,,, -NCGC00346525-07,,CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1,,,0.0,4.0,0,AKSIZPIFQAYJGF-UHFFFAOYSA-N,,,, -NCGC00384617-01,,CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@H](CO)[C@@H]12,,,0.0,4.0,0,AKTRFOPOAKDICT-UHFFFAOYSA-N,,,, -NCGC00022662-06,,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,,-4.9738,36.048,2.2,1,AKUJBENLRBOFTD-UHFFFAOYSA-N,10.621291,,, -NCGC00169398-02,,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(OC(=O)C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)/C2=C/C)cc1,,-5.3469,35.549,3.0,0,ALDOLERJIYTYDY-UHFFFAOYSA-N,4.499201,,, -NCGC00380804-01,,C[C@H]1/C=C/C=C/C=C/C=C/C=C/[C@@H](O)[C@H](C(=O)O)[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)C[C@H](O)[C@@H](C)C(=O)O[C@@H]1C,,,0.0,4.0,0,ALFUZUYJAXAEKE-UHFFFAOYSA-N,,,, -NCGC00380525-01,NCGC00385372-01,CC(C)(O)c1ccc2c(c1)C(O)CC1C(C)(C(=O)O)CCCC21C,CC(C)(O)c1ccc2c(c1)C(O)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C,,0.0,4.0,0,ALGYTGOYQATWBA-UHFFFAOYSA-N,,,, -NCGC00480828-02,,NC1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1,,,0.0,4.0,0,ALHBJBCQLJZYON-UHFFFAOYSA-N,,,, -NCGC00384580-01,,C=C1C(=O)OC2/C=C(\COC(C)=O)CC/C=C(\C=O)CC(OC(=O)C(C)CC)C12,,-5.7851,11.969,4.0,0,ALJXWCROGAMOBL-UHFFFAOYSA-N,1.640368,,, -NCGC00381182-01,,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(OC3(C)C)C(O)CC4(C)C1C2,,,0.0,4.0,0,ALJZEGCNMPANDZ-UHFFFAOYSA-N,,,, -NCGC00378807-01,,COc1ccccc1Oc1ccc(N(Cc2cccnc2)[S+](=O)([O-])CC(F)(F)F)cc1,,-4.4238,18.843,4.0,0,ALMACYDZFBMGOR-UHFFFAOYSA-N,37.685762,,, -NCGC00381226-01,,COc1ccc(OC2OC(CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C(O)C2O)cc1OC,,-4.8851,15.62,4.0,0,ALPIUWBZQOROIJ-UHFFFAOYSA-N,13.029907,,, -NCGC00381205-01,,C=C1C(OC(=O)/C(C)=C\C)[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)O)C2CC[C@H]1C3OC(C)=O,,-5.6351,15.677,4.0,0,ALSZHZPQTCVXIR-UHFFFAOYSA-N,2.317081,,, -NCGC00390366-01,,COc1cc(Nc2cc(C#N)nc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,,-5.5238,14.653,4.0,0,ALUXPRDJABOEAG-UHFFFAOYSA-N,2.993486,,, -NCGC00485360-01,,CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1)C(C)C,,-5.4738,37.035,1.2,1,ALZSTTDFHZHSCA-UHFFFAOYSA-N,3.358747,,, -NCGC00178124-04,NCGC00168896-02,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1CC(O)C2C,,-10.26,4.0,0,AMBQHHVBBHTQBF-UHFFFAOYSA-N,26.121572,,, -NCGC00385448-01,NCGC00384552-01,C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@@H]5OC(=O)[C@@]3(O[C@@H]3OC(=O)[C@@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O,C[C@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@H]5O)C12O,,-17.9615,4.0,0,AMOGMTLMADGEOQ-UHFFFAOYSA-N,13.029907, 9.224468,, -NCGC00180693-03,,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)C5CC[C@]43C)C2[C@@H]1O,,-4.9351,-16.068,4.0,0,AMUBZPULDIMIKH-UHFFFAOYSA-N,11.612917,,, -NCGC00379114-01,,O=c1cc(OCc2ccc(F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1,,,0.0,4.0,0,ANCFKYJMXNMYNZ-UHFFFAOYSA-N,,,, -NCGC00371146-01,,O=C(c1ccc2nccnc2c1)N1CCCCC1,,,0.0,4.0,0,ANDGGVOPIJEHOF-UHFFFAOYSA-N,,,, -NCGC00182984-01,,Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCC3)c1,,,0.0,4.0,0,ANJNOJFLVNXCHT-UHFFFAOYSA-N,,,, -NCGC00381008-01,,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1,,,0.0,4.0,0,ANPBVQUWPQJORQ-UHFFFAOYSA-N,,,, -NCGC00485453-01,,CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1,,,0.0,4.0,0,ANTKBACNWQHQJE-UHFFFAOYSA-N,,,, -NCGC00385789-01,,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O,,-5.0351,-11.34,4.0,0,ANXMAYKAWZAHMB-UHFFFAOYSA-N,9.224468,,, -NCGC00385790-01,,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O,,,0.0,4.0,0,AONLJCCUYGGOSW-UHFFFAOYSA-N,,,, -NCGC00347624-02,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1,,,0.0,4.0,0,AOPMSFXOYJXDNJ-UHFFFAOYSA-N,,,, -NCGC00386419-01,,CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(N)=O,,,0.0,4.0,0,AOUZPXZGMZUQQS-UHFFFAOYSA-N,,,, -NCGC00346594-02,,CC1(C)C[C@@H](C(=O)O)C2CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,,-8.3238,8.5,4.0,0,AOWMBRPPHGNFDX-UHFFFAOYSA-N,0.004744,,, -NCGC00378613-03,,CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1,,,0.0,4.0,0,AOZPVMOOEJAZGK-UHFFFAOYSA-N,,,, -NCGC00485231-01,,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,,-4.4238,27.0,2.4,0,APGDTXUMTIZLCJ-UHFFFAOYSA-N,37.685762,,, -NCGC00346496-04,,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1,,,0.0,4.0,0,APHGZZPEOCCYNO-UHFFFAOYSA-N,,,, -NCGC00370868-01,,CCCCCOc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1O)C(C)(C)CCC2(C)C,,-5.2238,24.027,2.4,0,APJSHECCIRQQDV-UHFFFAOYSA-N,5.972791,,, -NCGC00169192-02,,CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1ccccc1,,-4.6238,-15.323,4.0,0,APLKWZASYUZSBL-UHFFFAOYSA-N,23.778108,,, -NCGC00386501-01,,CN1CCN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CC1,,,0.0,4.0,0,APOMSSAGEAOUGO-UHFFFAOYSA-N,,,, -NCGC00381184-01,,O=C(O)CCc1cccc(O)c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c1ccc2nc3sc(C(=O)N(C)C4CCCCC4)cn3c2c1,,-4.4238,27.0,2.4,0,AQINBUDFKZIGCN-UHFFFAOYSA-N,37.685762,,, -NCGC00169467-03,,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,,,0.0,4.0,0,AQLCKWUMMOZIEY-UHFFFAOYSA-N,,,, -NCGC00185766-05,,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,,,0.0,4.0,0,AQNDDEOPVVGCPG-UHFFFAOYSA-N,,,, -NCGC00346520-02,,CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(O)CCc2ccccc2)[C@@H](O)C[C@@H]1O,,-5.4238,16.032,4.0,0,AQOKCDNYWBIDND-UHFFFAOYSA-N,3.768576,,, -NCGC00385641-01,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,,-5.9969,26.5,1.4,0,AQOMLMMSAVDODV-UHFFFAOYSA-N,1.007246,,, -NCGC00378690-01,,Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12,,,0.0,4.0,0,AQSSMEORRLJZLU-UHFFFAOYSA-N,,,, -NCGC00387475-02,,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1,,-5.1507,17.915,4.0,0,AQTPWCUIYUOEMG-UHFFFAOYSA-N,7.068747,,, -NCGC00378632-02,,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCO,,,0.0,4.0,0,ARBYGDBJECGMGA-UHFFFAOYSA-N,,,, -NCGC00380957-01,,C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2(C(=O)OC)C(=O)C(C)(O)C(=O)C12C,,-4.8351,23.5,2.4,0,ARHZXCIVYQVVOK-UHFFFAOYSA-N,14.619796,,, -NCGC00346888-03,,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n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c1cc([C@H]2OC[C@]3(OC(C)=O)[C@@H](c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OC[C@H]23)ccc1O,,,0.0,4.0,0,ARPKCZZZMDEOIF-UHFFFAOYSA-N,,,, -NCGC00485481-01,,O=C(c1cccc(N2Cc3cccc(Cl)c3C2=O)c1)N1CCC2(CC1)CCN(c1ccncc1)CC2,,-5.0738,14.565,4.0,0,ARYQHSWJGHCGJS-UHFFFAOYSA-N,8.436791,,, -NCGC00169534-02,,CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,,,0.0,4.0,0,ARYSAKCPIBLSDO-UHFFFAOYSA-N,,,, -NCGC00386217-04,,COc1cc(NC(=O)c2ccccn2)ccc1Cl,,,0.0,4.0,0,ARYUXFNGXHNNDM-UHFFFAOYSA-N,,,, -NCGC00402241-03,,Cc1ccnc(NC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)c1,,,0.0,4.0,0,ASFKKFRSMGBFRO-UHFFFAOYSA-N,,,, -NCGC00381246-01,,CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O,,-4.733,41.659,3.0,0,ASFSFFDVAZBZON-UHFFFAOYSA-N,18.492656,,, -NCGC00246958-03,,CN1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)CC1,,,0.0,4.0,0,ASMKUNVIIBJVPR-UHFFFAOYSA-N,,,, -NCGC00380981-01,,CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)Oc5oc(C)cc(=O)c5C[C@H]4[C@]3(C)CC[C@H]2C1(C)C,,-5.1351,13.0,4.0,0,ASOIHOGDYISNRH-UHFFFAOYSA-N,7.327255,,, -NCGC00017256-11,,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,,,0.0,4.0,0,ASUTZQLVASHGKV-UHFFFAOYSA-N,,,, -NCGC00179611-07,,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O,,,0.0,4.0,0,ASXBYYWOLISCLQ-UHFFFAOYSA-N,,,, -NCGC00386330-01,,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,,,0.0,4.0,0,ASXVEBPEZMSPHB-UHFFFAOYSA-N,,,, -NCGC00385885-01,,C=C1C(=O)OC2CC(C)=C(C(C)CCCO)C(O)C12,,-4.5738,-13.317,4.0,0,ASZIGQFYGXSPCO-UHFFFAOYSA-N,26.679476,,, -NCGC00385480-01,,C/C=C/C=C/C1=C2C(=O)C3(C)C4C(C(=O)CC(O)/C=C/C)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O,,-4.8851,41.441,3.0,0,ATAIRWBABKGUFL-UHFFFAOYSA-N,13.029907,,, -NCGC00389727-01,,CC(OC1OCCN(Cc2nc(=O)[nH][nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,,,0.0,4.0,0,ATALOFNDEOCMKK-UHFFFAOYSA-N,,,, -NCGC00090762-03,,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,,-5.3738,18.038,4.0,0,ATEBXHFBFRCZMA-UHFFFAOYSA-N,4.228412,,, -NCGC00378790-01,,COc1ccc([S+](=O)([O-])Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCNCC1,,-4.9238,18.5,4.0,0,ATKZKAYWARYLBW-UHFFFAOYSA-N,11.917284,,, -NCGC00381125-01,,CC1=CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1C,,-5.6469,25.0,2.4,0,ATNAJMVRCNQHAG-UHFFFAOYSA-N,2.254942,,, -NCGC00380157-01,,COC1C2=C(COC2=O)C2(C)CCCC(C)(CO)C2C1OC(=O)c1ccccc1,,-4.6851,12.372,4.0,0,ATNVDTZRLBHBKA-UHFFFAOYSA-N,20.651011,,, -NCGC00385608-01,,C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2C2C(C)(C)[C@@]21OC(=O)C(C)CC,,-4.8351,26.75,4.0,0,ATUHCRPOJACLPO-UHFFFAOYSA-N,14.619796,,, -NCGC00168985-02,,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.7469,10.556,4.0,0,ATUHGDXZHWBGHX-UHFFFAOYSA-N,1.791164,,, -NCGC00384692-01,,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC3C4C=COC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4C4(CO)OC34)[C@@H]2O)cc1OC,,,0.0,4.0,0,ATVXWIBQUWJBAT-UHFFFAOYSA-N,,,, -NCGC00485916-01,,O=C(Nc1ccn(Cc2c(F)cccc2C(F)(F)F)n1)c1c(F)cccc1F,,,0.0,4.0,0,AUBGZAJDHUHMAE-UHFFFAOYSA-N,,,, -NCGC00381082-01,,C/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1,,-4.7738,38.895,3.0,0,AUFWENFXRHUNPX-UHFFFAOYSA-N,16.833612,,, -NCGC00386666-01,,COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCc4ccc(Cl)cc4)sc3c2=O)nc1OC,,-5.4238,12.262,4.0,0,AUGOOTCGUHUYHF-UHFFFAOYSA-N,3.768576,,, -NCGC00370925-02,,Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1,,-4.4238,17.869,4.0,0,AUMDBEHGJRZSOO-UHFFFAOYSA-N,37.685762,,, -NCGC00485038-01,,CC(=O)C1CCC2C3CCC4C[C@@H](O)CCC4(C)C3CCC12C,,,0.0,4.0,0,AURFZBICLPNKBZ-UHFFFAOYSA-N,,,, -NCGC00168908-03,,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@@H](C)[C@H](O)[C@H]2OC(C)=O)cc1,,-4.9507,34.124,3.0,0,AUVKOEQGZIDTGI-UHFFFAOYSA-N,11.203209,,, -NCGC00485952-01,,Cc1cc(OCCC[S+](C)(=O)[O-])cc(C)c1-c1cccc(COc2ccc(-c3cc(=O)[nH][s+]3[O-])cc2)c1,,-5.6238,14.0,4.0,0,AUYCNSCKGNAXFS-UHFFFAOYSA-N,2.377811,,, -NCGC00021752-04,,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-],,,0.0,4.0,0,AUYYCJSJGJYCDS-UHFFFAOYSA-N,,,, -NCGC00183010-01,,CC(C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1,,,0.0,4.0,0,AUZUGWXLBGZUPP-UHFFFAOYSA-N,,,, -NCGC00402268-01,,C[C@@H](c1ccccc1)N(C(=N)NC#N)c1cccc2ncccc12,,,0.0,4.0,0,AUZZLTMUJVFEQW-UHFFFAOYSA-N,,,, -NCGC00167485-02,,C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN[S+](N)(=O)[O-])C3)[C@@H](C)[C@@H]12,,-4.6738,30.123,2.4,0,AVAACINZEOAHHE-UHFFFAOYSA-N,21.192261,,, -NCGC00169179-04,,CC(O)C(O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12,,,0.0,4.0,0,AVBLSPPEZPLINV-UHFFFAOYSA-N,,,, -NCGC00386184-02,,CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](OC(=O)CN)CC4)c3)c2C1,,-4.6738,18.584,4.0,0,AVDSOVJPJZVBTC-UHFFFAOYSA-N,21.192261,,, -NCGC00168921-03,,C=C1C(=O)OC2CC(C)C(CCC(C)=O)=CCC12,,,0.0,4.0,0,AVFIYMSJDDGDBQ-UHFFFAOYSA-N,,,, -NCGC00380665-01,,CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1,,-4.5238,37.69,3.0,0,AVIRMQMUBGNCKS-UHFFFAOYSA-N,29.934865,,, -NCGC00169641-02,,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O,,-5.2969,11.012,4.0,0,AVJNWIDNAJCPRK-UHFFFAOYSA-N,5.048187,,, -NCGC00379230-01,,O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,,,0.0,4.0,0,AVSCNEOUWSVZEY-UHFFFAOYSA-N,,,, -NCGC00347943-09,,O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n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c1cccc(OC[C@@H](O)CNCCc2ccc(N[S+](=O)([O-])c3ccccc3)cc2)c1,,-4.4238,18.0,4.0,0,AWIONHVPTYTSHZ-UHFFFAOYSA-N,37.685762,,, -NCGC00263555-05,,Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1,,,0.0,4.0,0,AWIVHRPYFSSVOG-UHFFFAOYSA-N,,,, -NCGC00485944-01,,CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)NCCN,,,0.0,4.0,0,AWNBSWDIOCXWJW-UHFFFAOYSA-N,,,, -NCGC00371133-07,,CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1,,,0.0,4.0,0,AWOPBSAJHCUSAS-UHFFFAOYSA-N,,,, -NCGC00384847-01,,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O,,,0.0,4.0,0,AWTYKUNFPBFFHC-UHFFFAOYSA-N,,,, -NCGC00379195-02,,Clc1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1,,,0.0,4.0,0,AWVBWSWHJBTFNM-UHFFFAOYSA-N,,,, -NCGC00386744-01,,Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12,,,0.0,4.0,0,AXDUXMMFIPBLRQ-UHFFFAOYSA-N,,,, -NCGC00386621-02,,CN/C(=N/[S+](=O)([O-])c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1,,,0.0,4.0,0,AXJQVVLKUYCICH-UHFFFAOYSA-N,,,, -NCGC00402255-01,,CN(C)C(=O)Nc1cc(-c2ccccc2)ccc1N(C)C,,-4.3738,12.542,4.0,0,AXNPZPCDSCQASQ-UHFFFAOYSA-N,42.284121,,, -NCGC00168872-03,,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1C,,,0.0,4.0,0,AXNXSFBKZQIMPF-UHFFFAOYSA-N,,,, -NCGC00387870-01,NCGC00390653-01,Cn1ncc(Cl)c1-c1cc(C(=O)NC(CN)Cc2ccc(F)c(F)c2)oc1Cl,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl,,0.0,4.0,0,AXTAPYRUEKNRBA-UHFFFAOYSA-N,,,, -NCGC00386057-01,,CC(C)=CCC/C(C)=C/COCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O,,-4.583,26.06,2.4,0,AXWLJQKHNCEKHK-UHFFFAOYSA-N,26.121572,,, -NCGC00386395-01,,Cc1ccc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,,,0.0,4.0,0,AYAGJQPDCPRMNG-UHFFFAOYSA-N,,,, -NCGC00386250-01,,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],,-4.5238,30.202,2.4,0,AYAPZOUDXCDGIF-UHFFFAOYSA-M,29.934865,,, -NCGC00385714-01,,CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1,,-4.733,32.44,2.4,0,AYCHHMYWQIVWMV-UHFFFAOYSA-N,18.492656,,, -NCGC00179366-04,,C[S+](=O)([O-])c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1,,,0.0,4.0,0,AYIRNRDRBQJXIF-UHFFFAOYSA-N,,,, -NCGC00346568-05,,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc([S+](C)(=O)[O-])cc4)nc3)CC2)n1,,,0.0,4.0,0,AYJRTVVIBJSSKN-UHFFFAOYSA-N,,,, -NCGC00385153-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)C)O[C@@H]2C(=O)O)[C@H](O)[C@H](O)[C@H]1O,,-5.4969,26.58,2.4,0,AYOUXYCHXQUGRS-UHFFFAOYSA-N,3.185191,,, -NCGC00386891-01,,O=[S+]([O-])(N[C@H]1CCCC[C@@H]1N1CCOCC1)c1ccc(Cl)cc1,,-4.4238,15.5,4.0,0,AYQCZQKMGKDZPS-UHFFFAOYSA-N,37.685762,,, -NCGC00015126-08,,COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1,,-4.6238,23.0,4.0,0,AYYCFGDXLUPJAQ-UHFFFAOYSA-N,23.778108,,, -NCGC00389319-01,,O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21,,-5.2238,18.524,4.0,0,AZAANWYREOQRFB-UHFFFAOYSA-N,5.972791,,, -NCGC00346630-05,,Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1,,-4.4238,33.553,2.4,0,AZEXWHKOMMASPA-UHFFFAOYSA-N,37.685762,,, -NCGC00384795-01,,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,,-5.8969,14.5,4.0,0,AZFFBGWLLZUTDW-UHFFFAOYSA-N,1.268047,,, -NCGC00370916-01,,O=C(Nc1c(-c2cccs2)nc2ccccn12)c1ccc(Cl)cc1,,,0.0,4.0,0,AZKMWHRDICVYEI-UHFFFAOYSA-N,,,, -NCGC00380676-01,NCGC00385277-01,C[C@]1(OC(=O)/C=C\c2ccc(O)cc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,C[C@]1(OC(=O)/C=C/c2ccc(O)cc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,,6.309,4.0,0,AZKQDXZMKREFDY-UHFFFAOYSA-N,20.651011,,, -NCGC00186010-03,NCGC00485125-01,COC(=O)C1=CO[C@@H](O)[C@@H]2C(CO)=CC[C@H]12,COC(=O)C1=CO[C@@H](O)C2C(CO)=CCC12,,0.0,4.0,0,AZKVWQKMDGGDSV-UHFFFAOYSA-N,,,, -NCGC00186639-03,,CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,,-6.0238,11.853,4.0,0,AZSNMRSAGSSBNP-UHFFFAOYSA-N,0.946624,,, -NCGC00380325-01,,COC1C=C(C)C(O)(CO)C2(C)CCCC(C)(C)C12,,,0.0,4.0,0,AZUJYVZGKJZCIK-UHFFFAOYSA-N,,,, -NCGC00386889-01,,Cc1cnn(-c2ccccc2)c1NC(=O)COCc1ccccc1,,,0.0,4.0,0,BAKKLMUDLNRUOY-UHFFFAOYSA-N,,,, -NCGC00183850-01,,CC(=O)Nc1ccn(C2COC(COC(=O)c3ccccc3)O2)c(=O)n1,,,0.0,4.0,0,BAODLFFHZLIRKZ-UHFFFAOYSA-N,,,, -NCGC00370812-01,,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1,,,0.0,4.0,0,BAOQJSULMWXFRK-UHFFFAOYSA-N,,,, -NCGC00249110-04,,OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl,,,0.0,4.0,0,BAQAVOSOZGMPRM-UHFFFAOYSA-N,,,, -NCGC00169403-02,,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,,-5.9507,10.425,4.0,0,BARAUATXLYPTGX-UHFFFAOYSA-N,1.120321,,, -NCGC00390240-01,,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)n(P(=O)(O)O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,,,0.0,4.0,0,BARDROPHSZEBKC-UHFFFAOYSA-N,,,, -NCGC00385316-01,,CC1=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O,,-4.933,18.55,4.0,0,BARZJLALPXZLMN-UHFFFAOYSA-N,11.668077,,, -NCGC00356416-07,,c1ccc([C@@H]2C[C@H]2NC2CCNCC2)cc1,,,0.0,4.0,0,BASFYRLYJAZPPL-UHFFFAOYSA-N,,,, -NCGC00378983-01,,O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,,,0.0,4.0,0,BATCTBJIJJEPHM-UHFFFAOYSA-N,,,, -NCGC00347588-02,,Cc1c(-c2ccc3c(c2)OCO3)oc2ccc(C(O)C(C)O)cc12,,-8.433,-25.5,4.0,0,BAUXUWNOTMKKET-UHFFFAOYSA-N,0.00369,,, -NCGC00485629-01,,C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,,,0.0,4.0,0,BBAOHIALRKLBRD-UHFFFAOYSA-N,,,, -NCGC00386324-08,,c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1,,,0.0,4.0,0,BBDGBGOVJPEFBT-UHFFFAOYSA-N,,,, -NCGC00385922-01,,CC1(C)CC23[C@@H]4CC(=O)[C@@H]2COC(=O)[C@@H]3CC[C@H]41,,,0.0,4.0,0,BBIDMUQZCCGABN-UHFFFAOYSA-N,,,, -NCGC00169662-02,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2[C@@H]1O,,,0.0,4.0,0,BBPOLSMDPRNEHZ-UHFFFAOYSA-N,,,, -NCGC00370928-02,,O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1,,-4.9738,38.653,2.2,1,BBQRBOIMSKMFFO-UHFFFAOYSA-N,10.621291,,, -NCGC00347659-02,,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,,-5.1007,-13.576,4.0,0,BBUQNXDJRVCZTI-UHFFFAOYSA-N,7.931265,,, -NCGC00384220-04,,C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1,,,0.0,4.0,0,BBUVDDPUURMFOX-UHFFFAOYSA-N,,,, -NCGC00346696-06,,Cc1cnc(-c2cc(N3CCN(C(=O)CC[S+](C)(=O)[O-])CC3)ncc2Cl)c(C)c1,,-5.0238,25.993,2.4,0,BBVNTTZIOTWDSV-UHFFFAOYSA-N,9.466235,,, -NCGC00381022-01,,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)C(CCC(=O)O)C2(C)O,,,0.0,4.0,0,BCCAHEPMXHPBGZ-UHFFFAOYSA-N,,,, -NCGC00380915-01,,CC1OC(OC2C(C)OC(OC3C(OC(=O)/C=C/c4ccc(O)cc4)C(CO)OC(OC4(COC(=O)/C=C/c5ccc(O)cc5)OC(CO)C(O)C4O)C3OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O,,-5.3469,-14.439,4.0,0,BCDXICZIQKHPLV-UHFFFAOYSA-N,4.499201,,, -NCGC00389311-01,,CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F,,,0.0,4.0,0,BCEHBSKCWLPMDN-UHFFFAOYSA-N,,,, -NCGC00167507-09,,C[S+](=O)([O-])CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,,-4.4238,-9.716,4.0,0,BCFGMOOMADDAQU-UHFFFAOYSA-N,37.685762,,, -NCGC00386610-01,,CN(C)CC#CCCC(=O)C(O)(c1ccccc1)C1CCC1,,,0.0,4.0,0,BCOZTAXOTDBLEA-UHFFFAOYSA-N,,,, -NCGC00347372-02,,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,,,0.0,4.0,0,BCUDKRWNGQAFLF-UHFFFAOYSA-N,,,, -NCGC00381007-01,,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(C(=O)c1ccccc1)[C@@H]2O,,,0.0,4.0,0,BCXXBFMWUYYHIF-UHFFFAOYSA-N,,,, -NCGC00345841-02,,CC(C)Nc1cc(C(F)(F)F)cc2nc(NC(=O)c3cccnc3)nn12,,,0.0,4.0,0,BDAJJFZKNIYDOL-UHFFFAOYSA-N,,,, -NCGC00371147-01,,COc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1,,-5.8238,-9.639,4.0,0,BDCUKYUIVYKXCQ-UHFFFAOYSA-N,1.500297,,, -NCGC00169088-03,,CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1cccc(O)c1,,-4.4238,12.416,4.0,0,BDDNYDPRCCDQQJ-UHFFFAOYSA-N,37.685762,,, -NCGC00381229-01,,CC(C)=CCC/C(C)=C/CC/C(C)=C/COC1OC(COC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(OC2OC(C)C(OC3OC(C)C(OC4OCC(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O,,-6.1975,13.0,4.0,0,BDQVTRRVULQEPY-UHFFFAOYSA-N,0.634671,,, -NCGC00371106-01,,COC(=O)[C@@]1(c2ccc(C)cc2)C[C@H]1CN1CCC(O)(c2ccccc2)CC1,,-4.4738,11.121,4.0,0,BDSYECBSUUOPCT-UHFFFAOYSA-N,33.587471,,, -NCGC00373230-02,,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,,,0.0,4.0,0,BDSYKGHYMJNPAB-UHFFFAOYSA-N,,,, -NCGC00344347-05,NCGC00165848-02,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1,COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1,,13.912,4.0,0,BDUHCSBCVGXTJM-UHFFFAOYSA-N,3.358747, 2.993486,, -NCGC00380397-01,,COC1CCCC/C(C)=C/C2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C1,,,0.0,4.0,0,BECNNJLLIXQSGY-UHFFFAOYSA-N,,,, -NCGC00386755-03,,CCC(=O)N1CCc2cc(OC)c(O)cc2C1,,,0.0,4.0,0,BEDYMEDICHGLSE-UHFFFAOYSA-N,,,, -NCGC00380607-01,,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3/C=C(\C)CCCC1O,,,0.0,4.0,0,BEHHXVQQPLISNN-UHFFFAOYSA-N,,,, -NCGC00490685-01,,O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12,,-4.9851,18.112,4.0,0,BENUHBSJOJMZEE-UHFFFAOYSA-N,10.350023,,, -NCGC00387039-02,,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1,,-5.2238,24.151,1.4,0,BEUQXVWXFDOSAQ-UHFFFAOYSA-N,5.972791,,, -NCGC00378582-01,,CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1,,-5.0738,25.837,2.4,0,BEWLUEOYYPKPQL-UHFFFAOYSA-N,8.436791,,, -NCGC00385877-01,,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,BFCZPWYLRHFBNO-UHFFFAOYSA-N,,,, -NCGC00386236-05,,CNCc1cc(-c2ccccc2F)n([S+](=O)([O-])c2cccnc2)c1,,-4.5238,-15.448,4.0,0,BFDBKMOZYNOTPK-UHFFFAOYSA-N,29.934865,,, -NCGC00385256-01,,CC(CCC1(O)OC2CC3C4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@@]2(O)[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-5.3969,35.5,2.2,1,BFRBGRATLDMPFZ-UHFFFAOYSA-N,4.009917,,, -NCGC00346716-14,,CC(C)(C)c1nc(-c2cccc(N[S+](=O)([O-])c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1,,-5.5238,22.5,1.4,0,BFSMGDJOXZAERB-UHFFFAOYSA-N,2.993486,,, -NCGC00386271-03,,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(CCF)C4)cc3OC)ncc2C(F)(F)F)c1,,-5.0738,12.582,4.0,0,BFSRTTWIPACGMI-UHFFFAOYSA-N,8.436791,,, -NCGC00386497-01,,COc1ccc(C(=O)N(CCC(C)C)Cc2nc(C)c(C)n2Cc2ccccc2C)c(OC)c1,,-4.3738,-6.66,4.0,0,BFYLULHOYZNWPC-UHFFFAOYSA-N,42.284121,,, -NCGC00385494-01,,CC(=O)O[C@H]1C[C@@H]2[C@]3(CC[C@]4(C)[C@@H](C5(C)CCC(C(C)(C)O)O5)[C@@H](O)C[C@@]24C)C[C@@]32CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@H]12,,-5.1507,27.452,2.4,0,BGABBPGRYJSRGX-UHFFFAOYSA-N,7.068747,,, -NCGC00381329-01,,COc1c(C)c(OCC=C(C)C)cc2c1COC2=O,,,0.0,4.0,0,BGCNHXQQGSIHRP-UHFFFAOYSA-N,,,, -NCGC00263553-13,,CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc21,,,0.0,4.0,0,BGFHMYJZJZLMHW-UHFFFAOYSA-N,,,, -NCGC00386616-01,,C=C(F)c1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br,,,0.0,4.0,0,BGJMKHPWCFXMOW-UHFFFAOYSA-N,,,, -NCGC00384799-01,,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O,,-4.733,-18.123,4.0,0,BGKIISXUCXQGJO-UHFFFAOYSA-N,18.492656,,, -NCGC00378882-01,,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1,,,0.0,4.0,0,BGLLICFSSKPUMR-UHFFFAOYSA-N,,,, -NCGC00386415-04,,CC[S+](=O)([O-])N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1,,-4.6238,-24.0,4.0,0,BGLPECHZZQDNCD-UHFFFAOYSA-N,23.778108,,, -NCGC00381452-01,,COC(=O)[C@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=CC1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)C3[C@H](C[C@]12C)OC4=O,,-4.8851,-14.479,4.0,0,BGLRSZBGFHMOKT-UHFFFAOYSA-N,13.029907,,, -NCGC00390007-02,,O=C(Cc1ccc(Cl)cc1)Nc1cnccc1C(=O)O,,,0.0,4.0,0,BGMIWCIVXVXHDU-UHFFFAOYSA-N,,,, -NCGC00024853-09,,CCN1CCC[C@H]1CNC(=O)c1cc([S+](N)(=O)[O-])ccc1OC,,,0.0,4.0,0,BGRJTUBHPOOWDU-UHFFFAOYSA-N,,,, -NCGC00378802-04,,O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1,,,0.0,4.0,0,BHBOSTKQCZEAJM-UHFFFAOYSA-N,,,, -NCGC00386821-01,,Cc1ccc([S+](=O)([O-])n2ccc(-c3c(-c4ccc(Cl)cc4)noc3C)n2)cc1,,,0.0,4.0,0,BHENJTVMMYJPBH-UHFFFAOYSA-N,,,, -NCGC00370789-01,,C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O,,,0.0,4.0,0,BHJIBOFHEFDSAU-UHFFFAOYSA-N,,,, -NCGC00378811-02,,Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12,,-5.3738,17.86,4.0,0,BHJJWVDKNXABFS-UHFFFAOYSA-N,4.228412,,, -NCGC00346491-08,,CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1,,,0.0,4.0,0,BHLXTPHDSZUFHR-UHFFFAOYSA-N,,,, -NCGC00384685-01,,O=C(OCC12OC1C=CC(OC(=O)c1ccccc1)C2O)c1ccccc1,,,0.0,4.0,0,BHNSEWKVMCNSGO-UHFFFAOYSA-N,,,, -NCGC00380390-01,,CC1(CO)CCCC2(C)C1C(OC(=O)c1ccccc1)C=C1C(=O)OCC12O,,-4.733,12.0,4.0,0,BHSDLJXQKBYFNH-UHFFFAOYSA-N,18.492656,,, -NCGC00390660-02,,COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)cc(OC)c1OC,,,0.0,4.0,0,BHUXVRVMMYAXKN-UHFFFAOYSA-N,,,, -NCGC00485016-01,,OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,,,0.0,4.0,0,BHUYWUDMVCLHND-UHFFFAOYSA-N,,,, -NCGC00346840-03,NCGC00387869-01,O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO,O=C(CCCCCCC(=O)Nc1ccc(C2OC(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)CC(c3ccc(CO)cc3)O2)cc1)NO,,4.686,4.0,0,BHUZLJOUHMBZQY-UHFFFAOYSA-N,, 3.768576,, -NCGC00385588-01,,COC(=O)CC1(O)C(=O)Nc2ccccc21,,-4.6738,-10.951,4.0,0,BHWUWPHGCCRYBU-UHFFFAOYSA-N,21.192261,,, -NCGC00370774-02,,CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc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c1ccccc1)N1CCC(Cc2cnc3ccccc3c2)CC1,,,0.0,4.0,0,BIODYGOZWZNCAG-UHFFFAOYSA-N,,,, -NCGC00384607-01,,C=C1CC2OC(=O)C(=C)C2C(OC(=O)/C(C)=C\C)CC2(C)OC1=CC2=O,,-4.533,-9.709,4.0,0,BITFKDUCQOBZDL-UHFFFAOYSA-N,29.308885,,, -NCGC00378614-01,,Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1,,-5.0738,35.0,2.4,0,BJCJYEYYYGBROF-UHFFFAOYSA-N,8.436791,,, -NCGC00346590-02,,C[C@H]1[C@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,,,0.0,4.0,0,BJDCWCLMFKKGEE-UHFFFAOYSA-N,,,, -NCGC00385543-01,,C=C1C2CCC3C(CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(C2)[C@@H]1OC(=O)/C(C)=C\C,,-4.8351,13.5,4.0,0,BJWJSOYJPSJWKC-UHFFFAOYSA-N,14.619796,,, -NCGC00351478-04,,COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1,,-4.5738,78.024,2.2,1,BKCDJTRMYWSXMC-UHFFFAOYSA-N,26.679476,,, -NCGC00380973-01,,CCC1CC2C(C)=CC3CCCCC3C2(C)C2(OC(=O)C(C)(O)OC2=O)O1,,-5.133,13.016,4.0,0,BKISVXZMCJBOKR-UHFFFAOYSA-N,7.362059,,, -NCGC00183656-09,,CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1,,-6.0738,-21.42,-1.4,0,BKJIXTWSNXCKJH-UHFFFAOYSA-N,0.843679,,, -NCGC00488701-01,,Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1,,,0.0,4.0,0,BKLJDIJJOOQUFG-UHFFFAOYSA-N,,,, -NCGC00385305-01,,COC(=O)C1=C2Nc3ccccc3C23CCN2CCCC(C(C)O)(C1)C23,,-4.583,31.083,2.4,0,BKMGDPNQILJWLI-UHFFFAOYSA-N,26.121572,,, -NCGC00351608-10,,CCOc1ccccc1-n1c(C(C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O,,-5.3738,21.0,2.4,0,BKQFRNYHFIQEKN-UHFFFAOYSA-N,4.228412,,, -NCGC00370800-01,,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1,,,0.0,4.0,0,BKUIZWILNWHFHD-UHFFFAOYSA-N,,,, -NCGC00263183-10,,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1,,,0.0,4.0,0,BKWJAKQVGHWELA-UHFFFAOYSA-N,,,, -NCGC00390423-01,,O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1,,-4.5238,-15.024,4.0,0,BLAFVGLBBOPRLP-UHFFFAOYSA-N,29.934865,,, -NCGC00179742-02,,C[C@@H]1CCC2[C@@H](C)C(=O)OC3O[C@@]4(C)CCC1[C@]32OO4,,-4.5238,-13.699,4.0,0,BLUAFEHZUWYNDE-UHFFFAOYSA-N,29.934865,,, -NCGC00380620-01,,CC(=O)O[C@@H]1C2=C(O)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@@]12O[C@@H](C)CC[C@H]2OC(C)=O,,-4.8351,29.513,2.4,0,BLUQBEZYLPEUCP-UHFFFAOYSA-N,14.619796,,, -NCGC00380812-02,,CC1(C)NC2N(C1=O)c1ccccc1C2(O)CC(C(=O)O)n1cnc2ccccc2c1=O,,,0.0,4.0,0,BMFPATPGMGPSGR-UHFFFAOYSA-N,,,, -NCGC00385706-01,,COc1cc2c(cc1OC)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145,,,0.0,4.0,0,BMGVCLCFSJQBFR-UHFFFAOYSA-O,,,, -NCGC00346596-02,,O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34,,,0.0,4.0,0,BMLSBPLXGZVDNY-UHFFFAOYSA-N,,,, -NCGC00346681-11,,COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1,,-5.4238,19.5,1.4,0,BMMXYEBLEBULND-UHFFFAOYSA-N,3.768576,,, -NCGC00167453-03,,CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,,-5.3238,26.22,1.4,0,BMOVQUBVGICXQN-UHFFFAOYSA-N,4.744356,,, -NCGC00384821-01,,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,,-4.583,-19.894,4.0,0,BMRSEYFENKXDIS-UHFFFAOYSA-N,26.121572,,, -NCGC00384853-01,,CC(=O)C1=CCC2C3CCC4CC(O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC4(C)C3CCC12C,,-5.5007,13.956,4.0,0,BMYRBNMVIYYGDC-UHFFFAOYSA-N,3.157493,,, -NCGC00379183-01,,COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1,,-5.4738,14.56,4.0,0,BNALUYKEGYUHQC-UHFFFAOYSA-N,3.358747,,, -NCGC00379002-02,,COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,,,0.0,4.0,0,BNDYIYYKEIXHNK-UHFFFAOYSA-N,,,, -NCGC00390260-01,,Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1,,,0.0,4.0,0,BNFRJXLZYUTIII-UHFFFAOYSA-N,,,, -NCGC00385520-01,,CC(=O)/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@H](OC(C)=O)C2C(C)(C)CCC[C@@]21C,,-4.833,12.0,4.0,0,BNOWPELKBYSHKU-UHFFFAOYSA-N,14.689239,,, -NCGC00370976-03,,CCCc1nn(C)c2c(=O)nc(-c3cc([S+](=O)([O-])N4CCN(C)CC4)ccc3OCC)[nH]c12,,-5.0738,15.5,4.0,0,BNRNXUUZRGQAQC-UHFFFAOYSA-N,8.436791,,, -NCGC00378683-01,,N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O,,-4.4238,12.5,4.0,0,BNYDDAAZMBUFRG-UHFFFAOYSA-N,37.685762,,, -NCGC00385023-01,,C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4C(CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C,,,0.0,4.0,0,BOHOBTRHAFBJOW-UHFFFAOYSA-N,,,, -NCGC00381072-01,,C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C,,,0.0,4.0,0,BOJFXYVLUIJBBV-UHFFFAOYSA-N,,,, -NCGC00386165-01,NCGC00385235-01,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OCC1O,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O,,0.0,4.0,0,BOJKULTULYSRAS-UHFFFAOYSA-N,,,, -NCGC00384995-01,,COc1cc2c(cc1OC)N1C(=O)C[C@]34C=CCN5CC[C@@H]2[C@@H](CC3)[C@]514,,-4.583,14.364,4.0,0,BOPPUHZKIKFBHH-UHFFFAOYSA-N,26.121572,,, -NCGC00485141-01,,Cc1ccccc1C1=CCN(C)CC1,,-4.4238,38.11,3.0,0,BORHNVHYIYTKKC-UHFFFAOYSA-N,37.685762,,, -NCGC00387227-01,,CN(C)CC1CCOC1(c1ccccc1)c1ccccc1,,,0.0,4.0,0,BOTHKNZTGGXFEQ-UHFFFAOYSA-N,,,, -NCGC00381303-01,,CC(=O)O[C@@H]1C[C@]2(C)[C@@]3(CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](OC7OC(CO)C(O)C(O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O[C@@H]7OC[C@](O)(CO)[C@H]7O)[C@H]6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CC[C@]42C)OC[C@@]12CCC(C)(C)CC23,,-5.8975,9.873,4.0,0,BOUVSSBZTIYDJB-UHFFFAOYSA-N,1.266335,,, -NCGC00380154-02,,CC1NC2N(C1=O)c1ccccc1C21CC2C(=O)N(C)C(O1)c1nc3ccccc3c(=O)n12,,,0.0,4.0,0,BOZGEGDMHAOPIQ-UHFFFAOYSA-N,,,, -NCGC00169628-03,,CCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,,-5.0351,34.663,3.0,0,BOZILQFLQYBIIY-UHFFFAOYSA-N,9.224468,,, -NCGC00389704-01,,O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)C3CCCC3C(=O)O)cc2)cc1,,,0.0,4.0,0,BOZRFEQDOFSZBV-UHFFFAOYSA-N,,,, -NCGC00378823-01,,O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1,,-5.5238,22.559,2.4,0,BPBOVHROVFJFAH-UHFFFAOYSA-N,2.993486,,, -NCGC00381231-01,,C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C1=C[C@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O,,,0.0,4.0,0,BPDAGEICGCCTGJ-UHFFFAOYSA-N,,,, -NCGC00402344-02,,Cc1cc(-c2cnc(N)c3c(-c4ccc5scnc5c4)csc23)n(C)n1,,,0.0,4.0,0,BPKSNNJTKPIZKR-UHFFFAOYSA-N,,,, -NCGC00379177-01,,COc1cc(Br)c([S+](=O)([O-])Nc2ccc(C(F)(F)F)c(O[C@@H]3CCN(C)C3)c2)cc1OC,,-7.4738,24.831,4.0,0,BPOWQJYAMDEAFF-UHFFFAOYSA-N,0.033587,,, -NCGC00242497-06,,C[S+](=O)([O-])c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,,-4.6238,13.5,4.0,0,BPQMGSKTAYIVFO-UHFFFAOYSA-N,23.778108,,, -NCGC00263883-02,,CC(C)c1nc(N(C)[S+](C)(=O)[O-])nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-],,,0.0,4.0,0,BPRHUIZQVSMCRT-UHFFFAOYSA-N,,,, -NCGC00390601-01,,Cc1csc2c(N[C@@H](C)CN3CCN([S+](=O)([O-])c4ccc(Cl)c(Cl)c4)CC3)ncnc12,,-5.2238,11.231,4.0,0,BPRNMVDTWIHULJ-UHFFFAOYSA-N,5.972791,,, -NCGC00380365-01,,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,,,0.0,4.0,0,BPSJMBKZSUTYNF-UHFFFAOYSA-N,,,, -NCGC00385195-01,,C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,,-4.9507,12.0,4.0,0,BPYRVOCFRMKMIP-UHFFFAOYSA-N,11.203209,,, -NCGC00025167-03,,COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1,,,0.0,4.0,0,BPZSYCZIITTYBL-UHFFFAOYSA-N,,,, -NCGC00370896-02,,Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C,,,0.0,4.0,0,BQDUNOMMYOKHEP-UHFFFAOYSA-N,,,, -NCGC00385649-01,,CC1=C2CC3C(CCC3(C)O)C(C)(O)CC2OC1=O,,,0.0,4.0,0,BQDXDGDOYPUUOD-UHFFFAOYSA-N,,,, -NCGC00347642-03,,CC12CCC3C1C(c1c(cc(O)c(C(=O)c4ccccc4)c1O)O2)C3(C)C,,,0.0,4.0,0,BQIVXBUAUNSLAJ-UHFFFAOYSA-N,,,, -NCGC00384770-01,,COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)c1OC,,,0.0,4.0,0,BQJJPVDDTHRUBT-UHFFFAOYSA-N,,,, -NCGC00380235-01,,C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C5(C)C4CCC3(C)C1(O)C2C,,-5.9007,11.434,4.0,0,BQMMJUNULXYYFA-UHFFFAOYSA-N,1.257021,,, -NCGC00346543-03,,CNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1cccc(CN(C)C)c1)c1ccccc1,,,0.0,4.0,0,BQNHHYZMVCQLJG-UHFFFAOYSA-N,,,, -NCGC00385211-01,,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,,-6.0469,8.853,4.0,0,BQPYEFAVIPEQIK-UHFFFAOYSA-N,0.897709,,, -NCGC00485941-01,,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,,-4.8238,14.631,4.0,0,BQQYXPHRXIZMDM-UHFFFAOYSA-N,15.002972,,, -NCGC00385326-01,,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)C[C@H]3O)O[C@@H]1C,,-5.4975,15.206,4.0,0,BRAWHUQNAZTSAF-UHFFFAOYSA-N,3.180889,,, -NCGC00370849-01,,O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1F)c1ccc([N+](=O)[O-])cc1,,,0.0,4.0,0,BRAZLURTFMCAHU-UHFFFAOYSA-N,,,, -NCGC00169288-03,,C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2O[C@@H]2C(=O)[C@](C)(O)[C@@H]1OC(C)=O,,,0.0,4.0,0,BRBRVKOYZAMSBL-UHFFFAOYSA-N,,,, -NCGC00485375-01,,CC(C)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl,,-4.9738,11.294,4.0,0,BRGPJZPHCVTNNI-UHFFFAOYSA-N,10.621291,,, -NCGC00169436-02,,COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,,-4.6238,-12.73,4.0,0,BRQQPHKRRCUYLA-UHFFFAOYSA-N,23.778108,,, -NCGC00384679-01,,CC(=O)O[C@@H]1C[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C,,,0.0,4.0,0,BRVXVMOWTHQKHC-UHFFFAOYSA-N,,,, -NCGC00385169-01,,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,BRXADWYLMDAXBU-UHFFFAOYSA-N,,,, -NCGC00380574-01,,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,,-4.9007,19.456,4.0,0,BRXNFHGWRDJMSF-UHFFFAOYSA-N,12.570207,,, -NCGC00387156-01,,CCc1nc(-c2cccc(C)c2)c(-c2cccnc2NC(=O)c2ccccc2)s1,,,0.0,4.0,0,BRYAJHADJWBFQY-UHFFFAOYSA-N,,,, -NCGC00386383-01,,CN[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@H](C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@@]1(C)O,,,0.0,4.0,0,BRZYSWJRSDMWLG-UHFFFAOYSA-N,,,, -NCGC00385198-01,,C=C1C(=O)O[C@@H]2C[C@@H](C)[C@]34C[C@]5(C(=O)O[C@H]6CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)C(C)CC)[C@H]65)[C@@H](C(C)=C3C[C@@H]12)[C@H]4OC(C)=O,,,0.0,4.0,0,BSGBVUOHKNZIES-UHFFFAOYSA-N,,,, -NCGC00167445-03,,CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1,,-4.7738,24.5,2.4,0,BSHWLCACYCVCJE-UHFFFAOYSA-N,16.833612,,, -MLS002608668-02,,CC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,,,0.0,4.0,0,BSHYASCHOGHGHW-UHFFFAOYSA-N,,,, -NCGC00384661-01,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)OC)[C@@H](O)C(O)[C@H]12,,-4.7351,-16.27,4.0,0,BSLDUMMCFUUGHA-UHFFFAOYSA-N,18.405232,,, -NCGC00380940-01,,CC(O)(C(=O)O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCC(O)C(C)(COC4OC(CO)C(O)C(O)C4O)C3CCC21C,,,0.0,4.0,0,BSLRSZZCUIZWND-UHFFFAOYSA-N,,,, -NCGC00346455-03,NCGC00485950-01,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCCN2)C1,,18.802,4.0,0,BSMCAPRUBJMWDF-UHFFFAOYSA-N,37.685762, 33.587471,, -NCGC00485472-01,,Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl,,,0.0,4.0,0,BSMNRYCSBFHEMQ-UHFFFAOYSA-N,,,, -NCGC00385096-01,,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,,-4.8851,-15.889,4.0,0,BSSIFJHEGYUPRJ-UHFFFAOYSA-N,13.029907,,, -NCGC00381025-01,,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,,-5.6507,27.0,2.4,0,BSTJXYXEZBMPBY-UHFFFAOYSA-N,2.235334,,, -NCGC00370834-01,,FC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21,,-5.0238,19.066,4.0,0,BSTYITXHUQTYBA-UHFFFAOYSA-N,9.466235,,, -NCGC00169850-02,,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CC(=O)OCCc1ccc(O)cc1,,,0.0,4.0,0,BSUNYCAAALCBNU-UHFFFAOYSA-N,,,, -NCGC00380597-01,,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,,,0.0,4.0,0,BTGVTHAIJREEMO-UHFFFAOYSA-N,,,, -NCGC00384811-01,,C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)C(O)[C@@]2(C)C4CCC5C(C)(C)[C@@H](O[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)C13,,,0.0,4.0,0,BTPYUWOBZFGKAI-UHFFFAOYSA-N,,,, -NCGC00386033-01,,CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,BTXSAHUETCBEGY-UHFFFAOYSA-N,,,, -NCGC00386435-04,,CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,,,0.0,4.0,0,BTYYWOYVBXILOJ-UHFFFAOYSA-N,,,, -NCGC00384625-01,,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,-4.683,-18.501,4.0,0,BUKBJIBZOCTYLQ-UHFFFAOYSA-N,20.749102,,, -NCGC00381331-01,,CCC(C)CC(=O)OC1C(=O)C(CO)=CC(O)C1C(C)C,,,0.0,4.0,0,BUOADWXGPJXKRM-UHFFFAOYSA-N,,,, -NCGC00385296-01,,COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2CO)ccc1O,,-4.9851,-13.314,4.0,0,BUQQDANPHQFSEK-UHFFFAOYSA-N,10.350023,,, -NCGC00384633-01,,OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)[C@H](O)C3)[C@H](O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,BUZPALUBBJZNNV-UHFFFAOYSA-N,,,, -NCGC00385755-01,,CC1CC(O)C2(OC1=O)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,,-4.9007,12.998,4.0,0,BVALVRBXQYLPOW-UHFFFAOYSA-N,12.570207,,, -NCGC00169062-04,,CC1CCCC2OC2C(=O)c2c(O)cc(O)cc2CC(=O)O1,,-4.6238,47.159,3.0,0,BVDHPBILFRQGEC-UHFFFAOYSA-N,23.778108,,, -NCGC00384876-01,,COC1CC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1O,,-4.9351,27.088,2.4,0,BVEFMGIAGANFEG-UHFFFAOYSA-N,11.612917,,, -NCGC00384975-01,,CC1(C)C2CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1(C)CC2O,,-4.9351,-15.953,4.0,0,BVEVSYQMQABMQM-UHFFFAOYSA-N,11.612917,,, -NCGC00380203-01,,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCC(=O)O)C(=O)O,,-4.8851,33.0,2.4,0,BVIXPBFQDINHQZ-UHFFFAOYSA-N,13.029907,,, -NCGC00263616-04,,CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,,-4.8238,11.726,4.0,0,BVJSXSQRIUSRCO-UHFFFAOYSA-N,15.002972,,, -NCGC00385718-01,,COC1C=C([C@@H]2CC=C3[C@@]4(C)C(CC[C@]32C)[C@@]2(C)C=CC(=O)C(C)(C)C2C[C@H]4OC(C)=O)C(=O)O1,,,0.0,4.0,0,BVJTWZUQDZHHBX-UHFFFAOYSA-N,,,, -NCGC00378805-02,,O=c1cc(N2CCOCC2)nc2c3ccccc3ccn12,,,0.0,4.0,0,BVRDQVRQVGRNHG-UHFFFAOYSA-N,,,, -NCGC00390629-01,,N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CCOCC1,,-4.7238,-12.508,4.0,0,BWABTWGSXHTHCG-UHFFFAOYSA-N,18.887623,,, -NCGC00169479-03,,C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2O[C@@H]2C(=O)[C@](C)(O)[C@@H]1OC(=O)C(=C)C,,-4.6851,-9.483,4.0,0,BWAZUXQZSXFTJK-UHFFFAOYSA-N,20.651011,,, -NCGC00169747-02,,C[C@@H]1C[C@@H](O)[C@@]23CO[C@]2(CO)CCC[C@@H]3[C@@]12C[C@@H](c1ccoc1)OC2=O,,,0.0,4.0,0,BWDPEGUHIBSSSY-UHFFFAOYSA-N,,,, -NCGC00390789-01,,O=C(O)[C@H]1Cc2ccccc2CN1,,,0.0,4.0,0,BWKMGYQJPOAASG-UHFFFAOYSA-N,,,, -NCGC00380650-01,,CC1(C)C(O)CCC2(C)C1C(O)C=C1COC(=O)C12O,,,0.0,4.0,0,BWUOMAQMSRDZPZ-UHFFFAOYSA-N,,,, -NCGC00485111-01,,Cc1ccc(C)c(N[S+](=O)([O-])c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2C)c1,,,0.0,4.0,0,BWWPVIRXNOWQSI-UHFFFAOYSA-N,,,, -NCGC00167767-13,,O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1,,,0.0,4.0,0,BWZJBXAPRCVCKQ-UHFFFAOYSA-N,,,, -NCGC00371126-06,,Cc1c(C(=O)Nc2ccc(N3CCC(N4CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1,,,0.0,4.0,0,BWZNJVZTAWBIFG-UHFFFAOYSA-N,,,, -NCGC00380615-01,,CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2,,,0.0,4.0,0,BXFOFFBJRFZBQZ-UHFFFAOYSA-N,,,, -NCGC00370784-05,,CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,,,0.0,4.0,0,BXNMTOQRYBFHNZ-UHFFFAOYSA-N,,,, -NCGC00249888-04,,C/C1=C2/N=C(C(CC(N)=O)C2(C)CCC(=O)NCC(C)OP(=O)([O-])OC2C(CO)OC(n3c[n+]([Co+])c4cc(C)c(C)cc43)C2O)C2(C)N=C(/C(C)=C3/N=C(/C=C4\N=C1C(CCC(N)=O)C4(C)C)C(CCC(N)=O)C3(C)CC(N)=O)C(CCC(N)=O)C2(C)CC(N)=O.[C-]#N,,-4.9351,63.095,2.2,1,BXQNOOSTILENCC-UHFFFAOYSA-N,11.612917,,, -NCGC00385969-01,,CC1(C)CC2C(C1)C1(C)CCC13OC3(CO)C2O,,,0.0,4.0,0,BXVQBLHKIXDSID-UHFFFAOYSA-N,,,, -NCGC00390773-01,,OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1,,,0.0,4.0,0,BXZVVICBKDXVGW-UHFFFAOYSA-N,,,, -NCGC00381099-01,,C/C=C/C(O)C1OC(=O)CC1Nc1ccc(C(=O)O)cc1,,-4.5738,55.503,3.0,0,BYCOQXVBFQHWPL-UHFFFAOYSA-N,26.679476,,, -NCGC00015801-17,,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,,,0.0,4.0,0,BYPFEZZEUUWMEJ-UHFFFAOYSA-N,,,, -NCGC00385282-01,,CO[C@H]1/C=C/[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC/C=C/1C,,,0.0,4.0,0,BYWWNDLILWPPJP-UHFFFAOYSA-N,,,, -NCGC00384495-01,,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,,-4.8851,18.0,4.0,0,BYWZDPHXZQSASO-UHFFFAOYSA-N,13.029907,,, -NCGC00389617-01,,Cc1cc(OCCC[S+](C)(=O)[O-])cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1,,-5.4738,17.827,4.0,0,BZCALJIHZVNMGJ-UHFFFAOYSA-N,3.358747,,, -NCGC00381000-01,,C/C=C(\C)C(=O)O[C@H]1[C@@H](O[C@]2(COC(=O)CC(C)C)O[C@H](COC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H]2O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O,,-5.0507,30.581,2.4,0,BZNOZGOVIXEHMX-UHFFFAOYSA-N,8.899025,,, -NCGC00179804-02,,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,,-5.1007,14.016,4.0,0,BZXXSUZFEIFGEX-UHFFFAOYSA-N,7.931265,,, -NCGC00380955-01,,C=C(C)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](OC(C)=O)[C@@H]1C,,,0.0,4.0,0,CAABNZJDJAYFFQ-UHFFFAOYSA-N,,,, -NCGC00169032-03,NCGC00385118-01,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,,-19.2835,4.0,0,CAFTUQNGDROXEZ-UHFFFAOYSA-N,13.029907, 9.224468,, -NCGC00169804-02,NCGC00380862-01,C/C1=C/CCC2=CC(OC2=O)C(C)(C)/C=C\C1=O,C/C1=C\CCC2=CC(OC2=O)C(C)(C)/C=C\C1=O,,0.0,4.0,0,CAHQQYHQUHYOGU-UHFFFAOYSA-N,,,, -NCGC00385655-01,,C=C1C(=O)OC2CC3(C)C(CC12)C(C)=CC(O)C3OC(C)=O,,,0.0,4.0,0,CAIBDZZCPDXCOD-UHFFFAOYSA-N,,,, -NCGC00380930-01,,CC1CCC2C(C)(C)CC(C)(CO)C2(O)C1C(=O)O,,-4.6238,-20.436,4.0,0,CAKZQSFFOAEEET-UHFFFAOYSA-N,23.778108,,, -NCGC00384718-01,,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.783,-18.969,4.0,0,CAMYXILYLXYDFE-UHFFFAOYSA-N,16.481597,,, -NCGC00344391-03,,CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)[S+](=O)([O-])c1ccc(F)cc1,,-4.6738,21.075,4.0,0,CANCTKXGRVNXFP-UHFFFAOYSA-N,21.192261,,, -NCGC00344625-13,,O=C(O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O,,,0.0,4.0,0,CAOSCCRYLYQBES-UHFFFAOYSA-N,,,, -NCGC00169078-03,,C/C=C(/C)C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(=O)/C(C)=C/CO)[C@H]1C(C)C,,-5.533,9.958,4.0,0,CARMWCSYOJNGRD-UHFFFAOYSA-N,2.930889,,, -NCGC00180709-02,,CC1(C)C2CC[C@@]34CC(CC[C@H]3[C@]2(C)CC[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(O)C4,,,0.0,4.0,0,CBBMPSOESPMWIC-UHFFFAOYSA-N,,,, -NCGC00380511-01,,CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O,,,0.0,4.0,0,CBGLETFGTARBGG-UHFFFAOYSA-N,,,, -NCGC00347812-02,,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2,,-5.0351,-13.489,4.0,0,CBHWSKLIWKFSRU-UHFFFAOYSA-N,9.224468,,, -NCGC00351598-08,,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC,,,0.0,4.0,0,CBIAKDAYHRWZCU-UHFFFAOYSA-N,,,, -NCGC00346880-03,,CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1,,,0.0,4.0,0,CBIAWPMZSFFRGN-UHFFFAOYSA-N,,,, -NCGC00384624-01,,CC(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,,-5.7969,12.782,4.0,0,CBIMCRGYNDQVSY-UHFFFAOYSA-N,1.596377,,, -NCGC00345823-02,,CC(C)(N)c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1,,-4.4238,17.12,4.0,0,CBJJSCYIXJYEAW-UHFFFAOYSA-N,37.685762,,, -NCGC00385076-01,NCGC00385572-01,CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC(=O)/C=C/c2ccc(O)cc2)C1,CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC(=O)/C=C\c2ccc(O)cc2)C1,,-1.9865000000000004,4.0,0,CBJNLOVRAFQEQH-UHFFFAOYSA-N,11.612917, 18.405232,, -NCGC00385717-01,,C/C(=C\CCC(C)CCO)C(=O)O[C@@H]1[C@@H](O)[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@H]1O,,,0.0,4.0,0,CBJQFIAJZLMMPW-UHFFFAOYSA-N,,,, -NCGC00385481-01,,C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1C/C=C(/C(=O)O)C(O)CO,,,0.0,4.0,0,CBJRVSWMDLZAQD-UHFFFAOYSA-N,,,, -NCGC00485083-01,,CCOc1ccc(Cc2nc(-c3c(C)nc4ccccn34)cs2)cc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c1ccccc1)C(=O)O,,,0.0,4.0,0,CBQJSKKFNMDLON-UHFFFAOYSA-N,,,, -NCGC00384900-01,,O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,,-4.733,-13.769,4.0,0,CBTFERBMQQAROP-UHFFFAOYSA-N,18.492656,,, -NCGC00159460-01,,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,,-5.4738,19.317,4.0,0,CBVCZFGXHXORBI-UHFFFAOYSA-N,3.358747,,, -NCGC00347935-08,,O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc([S+](=O)([O-])NC2CC2)ccc1-c1ccsc1,,,0.0,4.0,0,CCAWRGNYALGPQH-UHFFFAOYSA-N,,,, -NCGC00380985-01,,CC(C)CC(=O)n1cc(C(N)=O)c(=O)cc1C(O)c1ccccc1,,-4.633,39.956,3.0,0,CCDXRMSTRMQFCG-UHFFFAOYSA-N,23.280875,,, -NCGC00384906-01,,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(c2=O)C=CC=CO1,,,0.0,4.0,0,CCHUDPANZXHQCS-UHFFFAOYSA-N,,,, -NCGC00384934-01,,O=C(c1ccccc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.683,55.405,3.0,0,CCXXIROIENJKKR-UHFFFAOYSA-N,20.749102,,, -NCGC00386098-01,,COc1c(/C=C/C(C)(C)O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2,,-4.583,30.0,3.0,0,CDCIKAPGWWMGGE-UHFFFAOYSA-N,26.121572,,, -NCGC00378636-03,,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1,,-4.6738,-7.559,4.0,0,CDJNNOJINJAXPV-UHFFFAOYSA-N,21.192261,,, -NCGC00384946-01,,CC(O)C(O)/C=C/C=C/C(=O)O[C@@H]1C=C(C(=O)O)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12,,,0.0,4.0,0,CDLCYGMBGYOXDH-UHFFFAOYSA-N,,,, -NCGC00390563-01,,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3C(=O)N(C)CCN3C)cc2)n1,,-5.4738,12.0,4.0,0,CDOOFZZILLRUQH-UHFFFAOYSA-N,3.358747,,, -NCGC00385222-01,,O=C(OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1,,-4.9851,-11.232,4.0,0,CDTIMEVVBBGLIF-UHFFFAOYSA-N,10.350023,,, -NCGC00387447-01,,O=C(Nc1nc2ccccc2n1CCc1ccccc1)c1ccccc1,,,0.0,4.0,0,CDUDZZGLFOFINU-UHFFFAOYSA-N,,,, -NCGC00381144-01,,CC1=CC(=O)C2C(C)(C)CCC[C@]2(C)[C@H]1CO,,,0.0,4.0,0,CDVMOSRXPDTXBF-UHFFFAOYSA-N,,,, -NCGC00385958-01,,CCC(C)(O)C1(C(=O)O)COC(=O)C1,,,0.0,4.0,0,CDZOCZBUJPNTLZ-UHFFFAOYSA-N,,,, -NCGC00386388-01,,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@@H]([C@@H](C)NC)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O,,,0.0,4.0,0,CEAZRRDELHUEMR-UHFFFAOYSA-N,,,, -NCGC00182990-01,,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,,,0.0,4.0,0,CEIJFEGBUDEYSX-UHFFFAOYSA-N,,,, -NCGC00168879-02,,CCC(C)C1NC(=O)C(C(C)=O)=C1O,,,0.0,4.0,0,CEIZFXOZIQNICU-UHFFFAOYSA-N,,,, -NCGC00167446-03,,CN1C(CCl)Nc2cc(Cl)c([S+](N)(=O)[O-])cc2[S+]1(=O)[O-],,,0.0,4.0,0,CESYKOGBSMNBPD-UHFFFAOYSA-N,,,, -NCGC00380617-01,,CO[C@@H]1[C@H](O)CCC2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,,,0.0,4.0,0,CEVCTNCUIVEQOY-UHFFFAOYSA-N,,,, -NCGC00347421-02,,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,,-4.9007,-14.786,4.0,0,CFAJIMXUZRPYDP-UHFFFAOYSA-N,12.570207,,, -NCGC00485415-01,,COc1ccc([C@]2(C#N)CC[C@H](C(=O)O)CC2)cc1OC1CCCC1,,,0.0,4.0,0,CFBUZOUXXHZCFB-UHFFFAOYSA-N,,,, -NCGC00347404-02,,CC(=O)c1c(C)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,,-4.783,-20.297,4.0,0,CFJLERBDXYGARW-UHFFFAOYSA-N,16.481597,,, -NCGC00384750-01,,COc1cc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O,,-4.9851,-16.073,4.0,0,CFTZBGSPPBNRNF-UHFFFAOYSA-N,10.350023,,, -NCGC00250408-05,,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1N[S+](=O)([O-])c1ccc(F)cc1F,,-5.6238,11.5,4.0,0,CGBJSGAELGCMKE-UHFFFAOYSA-N,2.377811,,, -NCGC00378827-01,,O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,,,0.0,4.0,0,CGDZXLJGHVKVIE-UHFFFAOYSA-N,,,, -NCGC00379184-02,,C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1,,,0.0,4.0,0,CGJVMKJGKFEHTL-UHFFFAOYSA-N,,,, -NCGC00386491-01,,Cc1cc(C)c(-n2cc(C)c3c(Cl)nc(C)nc32)c(C)c1,,,0.0,4.0,0,CGLDYVRQHDEHPG-UHFFFAOYSA-N,,,, -NCGC00390271-01,,O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1,,,0.0,4.0,0,CGMJQQJSWIRRRL-UHFFFAOYSA-N,,,, -NCGC00380966-01,,CC1=CC2=C(C)C(=O)C(C)(O)C(O)C2CO1,,-4.5238,30.0,2.4,0,CGRHRRPYPFDVGZ-UHFFFAOYSA-N,29.934865,,, -NCGC00386351-01,,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](n3cnnn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C,,-5.4351,36.0,3.0,0,CGTADGCBEXYWNE-UHFFFAOYSA-N,3.672327,,, -NCGC00483117-01,,CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1,,-5.4238,45.23,3.0,0,CGWBJJZOKGZCSJ-UHFFFAOYSA-N,3.768576,,, -NCGC00384762-01,,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,,-4.9851,-21.816,4.0,0,CGZNTHDUAFIKOH-UHFFFAOYSA-N,10.350023,,, -NCGC00386732-01,,COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cccnc2)cc1,,-4.5738,17.748,4.0,0,CHDSRMIDIQABTP-UHFFFAOYSA-N,26.679476,,, -NCGC00165811-06,,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O,,-4.5238,-11.587,4.0,0,CHILCFMQWMQVAL-UHFFFAOYSA-N,29.934865,,, -NCGC00347654-02,,CC(=O)O[C@H]1C[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc(O)cc3)CC(C)=CC[C@@]12C,,,0.0,4.0,0,CHQMIQBQLGDCJJ-UHFFFAOYSA-N,,,, -NCGC00381128-01,,CC(C)(O)C(O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,,-4.9351,-20.875,4.0,0,CHRIGVPNNGMWMG-UHFFFAOYSA-N,11.612917,,, -NCGC00389591-02,,Cc1nc(Nc2cnn(C3CCNCC3)c2)nc2c1N(C)C(=O)c1cc3ccccc3cc1N2C,,-5.2738,21.924,2.4,0,CHSDJDLAKKAWCI-UHFFFAOYSA-N,5.323255,,, -NCGC00384998-01,,CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]3O[C@H]3[C@@](O)(CO)[C@@H]12,,-5.0351,-20.597,4.0,0,CHSDMOZSQFIUGK-UHFFFAOYSA-N,9.224468,,, -NCGC00169914-02,,C=C(C)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@H]2O)CC[C@@H](O)[C@@H]1C,,,0.0,4.0,0,CHWPMFMUQATVNK-UHFFFAOYSA-N,,,, -NCGC00179265-05,NCGC00179265-08,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O,,,0.0,4.0,0,CIDUJQMULVCIBT-UHFFFAOYSA-N,,,, -NCGC00179780-02,,C[C@]12C=C[C@@]3(CCC4[C@](C)(CO)CCC[C@@]4(C)C3CC1)C2,,-4.6738,-10.782,4.0,0,CIGQQQTZOIDQQR-UHFFFAOYSA-N,21.192261,,, -NCGC00390658-01,,O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1,,-4.6738,46.255,2.2,1,CITWIBXKKHFDFM-UHFFFAOYSA-N,21.192261,,, -NCGC00159443-01,,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,,-5.5238,14.0,4.0,0,CIWBQSYVNNPZIQ-UHFFFAOYSA-N,2.993486,,, -NCGC00168773-02,,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@H]2OCC[C@H]21)[S+](=O)([O-])c1ccc(N)cc1,,,0.0,4.0,0,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,,,, -NCGC00384493-01,,CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](OC(C)=O)[C@@H]2O,,-6.0469,9.426,4.0,0,CJFSVYYGNWQUMQ-UHFFFAOYSA-N,0.897709,,, -NCGC00378975-01,,CC(C)(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1,,,0.0,4.0,0,CJHXBFSJXDUJHP-UHFFFAOYSA-N,,,, -NCGC00180591-02,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1,,-5.1507,29.713,3.0,0,CJHYKSSBQRABTM-UHFFFAOYSA-N,7.068747,,, -NCGC00379244-09,,COc1cc(-c2cc(-c3cccc(O)c3)cnc2N)cc(OC)c1OC,,-4.7738,-11.671,4.0,0,CJLMANFTWLNAKC-UHFFFAOYSA-N,16.833612,,, -NCGC00385890-01,,CC1(C)CC2C(O)c3cocc3CC(C)(O)C2C1,,-4.4238,-7.043,4.0,0,CJMRDWKLOVHYSM-UHFFFAOYSA-N,37.685762,,, -NCGC00378820-01,,CCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1,,,0.0,4.0,0,CJRNHKSLHHWUAB-UHFFFAOYSA-N,,,, -NCGC00387221-01,,Cc1c(C2=CCN(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1F,,,0.0,4.0,0,CJTLKLBSIFQKNT-UHFFFAOYSA-N,,,, -NCGC00015243-11,,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,,-4.7351,11.14,4.0,0,CJXAEXPPLWQRFR-UHFFFAOYSA-N,18.405232,,, -NCGC00386772-02,,CCCC(=O)C1CCN(c2ncnc3c2CN(C(=O)c2ccc(-c4ccccc4)cc2)CC3)CC1,,-5.5238,10.877,4.0,0,CJZGRIRZVHNUSM-UHFFFAOYSA-N,2.993486,,, -NCGC00180650-02,,CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO,,-4.4738,33.258,2.4,0,CKASNEFFHUIZEG-UHFFFAOYSA-N,33.587471,,, -NCGC00346946-02,,Cc1ccc(Nc2cc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)ncn2)cc1N[S+](C)(=O)[O-],,-5.4238,12.956,4.0,0,CKUFOBCNTCLXJP-UHFFFAOYSA-N,3.768576,,, -NCGC00387786-01,,CN1CCN(C(=O)c2ccc(Nc3nccc(-c4cccs4)n3)cc2Cl)CC1,,-5.4738,18.5,4.0,0,CLDIUVXCUVQLGD-UHFFFAOYSA-N,3.358747,,, -NCGC00380997-01,,CC1=C2C(=O)C3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,,,0.0,4.0,0,CLEXYFLHGFJONT-UHFFFAOYSA-N,,,, -NCGC00379153-02,,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N[S+](C)(=O)[O-])n1,,-5.4238,29.219,2.4,0,CLGWUCNXOBLWFM-UHFFFAOYSA-N,3.768576,,, -NCGC00348110-02,,COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc21,,,0.0,4.0,0,CLLDBMRRUZYRLR-UHFFFAOYSA-N,,,, -NCGC00485288-01,,Nc1ncnc2c1nc(Cl)n2C1OC2COP(=O)(O)OC2C1O,,,0.0,4.0,0,CLLFEJLEDNXZNR-UHFFFAOYSA-N,,,, -NCGC00384880-02,,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,,,0.0,4.0,0,CLNPDDMTKIPNGZ-UHFFFAOYSA-N,,,, -NCGC00390223-01,,N#Cc1ccc(C2CCCc3cncn32)cc1,,,0.0,4.0,0,CLPFFLWZZBQMAO-UHFFFAOYSA-N,,,, -NCGC00378706-01,,Clc1ccc2c(c1)C1=NCCN1c1c(-c3noc(C4CC4)n3)ncn1-2,,-5.3738,12.041,4.0,0,CLPSAAPUJUVQPP-UHFFFAOYSA-N,4.228412,,, -NCGC00385193-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.1969,34.0,2.4,0,CLQAMCIMWDLXGK-UHFFFAOYSA-N,6.355291,,, -NCGC00384677-01,,CC(C)CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](C)[C@@H](N[C@H]3C=C(CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,,,0.0,4.0,0,CLQVYHFCGNGQEU-UHFFFAOYSA-N,,,, -NCGC00390552-01,,COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2,,-5.4238,7.893,4.0,0,CLRSLRWKONPSRQ-UHFFFAOYSA-N,3.768576,,, -NCGC00385376-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,,-5.4475,44.803,2.2,1,CLZUMLIVUFEQRJ-UHFFFAOYSA-N,3.569016,,, -NCGC00485411-01,,COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2,,-4.6238,29.5,2.4,0,CMEGANPVAXDBPL-UHFFFAOYSA-N,23.778108,,, -NCGC00351474-02,,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1,,,0.0,4.0,0,CMEQHOXCIGFZNJ-UHFFFAOYSA-N,,,, -NCGC00016667-05,,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,,,0.0,4.0,0,CMHHMUWAYWTMGS-UHFFFAOYSA-N,,,, -NCGC00384523-01,,C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC1CC[C@@H]1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,,,0.0,4.0,0,CMHWMOGWFZWDMR-UHFFFAOYSA-N,,,, -NCGC00347841-02,,CC1(CO)CCCC2(C)C1C(OC(=O)c1ccccc1)CC1C(=O)OCC12O,,-4.783,-17.574,4.0,0,CMIGVNMYXBHBKY-UHFFFAOYSA-N,16.481597,,, -NCGC00378599-03,,COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(N[S+](C)(=O)[O-])c2F)n1,,-5.7738,57.423,1.2,1,CMJCXYNUCSMDBY-UHFFFAOYSA-N,1.683361,,, -NCGC00346802-02,,Cc1cncc2cccc([S+](=O)([O-])N3CCCN(C(=O)CN)C[C@@H]3C)c12,,,0.0,4.0,0,CMKMGFAUKPAOMG-UHFFFAOYSA-N,,,, -NCGC00389701-02,,CCOC(=O)N1c2ccc(C(F)(F)F)cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1CC,,,0.0,4.0,0,CMSGWTNRGKRWGS-UHFFFAOYSA-N,,,, -NCGC00384760-01,,C=C(CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,,-4.4738,14.613,4.0,0,CMSNWOFIEFOALE-UHFFFAOYSA-N,33.587471,,, -NCGC00180686-03,,CO[C@@H]1[C@H](O)[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4C(CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)[C@H](O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.9007,23.882,2.4,0,CMUOOPXNBJLJQK-UHFFFAOYSA-N,12.570207,,, -NCGC00351595-02,,Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1,,,0.0,4.0,0,CMWRPDHVGMHLSZ-UHFFFAOYSA-N,,,, -NCGC00023414-05,,COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1,,,0.0,4.0,0,CMWTZPSULFXXJA-UHFFFAOYSA-N,,,, -NCGC00179844-02,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@@H]1O,,,0.0,4.0,0,CMZFNIMQBCBHEX-UHFFFAOYSA-N,,,, -NCGC00016397-07,,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,,,0.0,4.0,0,CNBGNNVCVSKAQZ-UHFFFAOYSA-N,,,, -NCGC00384807-01,,CC1(C)CCCC2(C)C1CC(=O)C13CC(CCC12)C(O)(CO)C3,,,0.0,4.0,0,CNEAFYADRZPYEP-UHFFFAOYSA-N,,,, -NCGC00180820-03,,COC(=O)CCC(=O)OC[C@]1(C)CCC[C@@]2(C)C3CC[C@]4(C)C=CC3(CCC12)C4,,-4.9351,-19.282,4.0,0,CNEWEMXPRRKCTL-UHFFFAOYSA-N,11.612917,,, -NCGC00387268-04,,CCCCc1ccc(N[S+](=O)([O-])c2ccc(F)cc2)cc1,,,0.0,4.0,0,CNGHPXKWPGIDSK-UHFFFAOYSA-N,,,, -NCGC00347625-02,,CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CCC[C@]21CO1,,,0.0,4.0,0,CNIWQELMLPUFOS-UHFFFAOYSA-N,,,, -NCGC00385488-01,,OC[C@H]1O[C@@H](OC/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,CNNXMGXBAZQZDE-UHFFFAOYSA-N,,,, -NCGC00390340-01,,COCC(c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1C,,-5.3238,27.0,1.4,0,CNPVJJQCETWNEU-UHFFFAOYSA-N,4.744356,,, -NCGC00390351-01,,CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OC(n2c(Br)cc3c(N)ncnc32)C(O)C1O,,,0.0,4.0,0,CNTIACSNJOOHEX-UHFFFAOYSA-N,,,, -NCGC00386600-02,,CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1,,-4.6238,13.012,4.0,0,CNTMOLDWXSVYKD-UHFFFAOYSA-N,23.778108,,, -NCGC00381131-01,,CC1=CC2/C=C(\C)CCC(O)C3OC(C)(C)OC3CC(=O)OC23C(=O)NC(CC(C)C)C3C1C,,-5.6851,16.514,4.0,0,CNYIRYYCTKRCHF-UHFFFAOYSA-N,2.065101,,, -NCGC00381004-01,,CC(C)=C1CC2[C@](C)(CC[C@@H](OC(=O)C3(C)OC3C)[C@@]2(C)O)CC1=O,,-4.783,-18.851,4.0,0,COBSHSDADSYWJI-UHFFFAOYSA-N,16.481597,,, -NCGC00385986-01,,COc1cc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2ccc(O)c(OC)c2)ccc1O,,,0.0,4.0,0,COCNEZCGILVYSK-UHFFFAOYSA-N,,,, -NCGC00386384-04,,Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2,,,0.0,4.0,0,CODBZFJPKJDNDT-UHFFFAOYSA-N,,,, -NCGC00370876-01,,COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1ccncc1)C(C)(C)C)CC2,,-4.6238,18.96,4.0,0,COFVZFLCAOUMJT-UHFFFAOYSA-N,23.778108,,, -NCGC00263584-02,NCGC00389295-01,CCCC[S+](=O)([O-])N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,CCCC[S+](=O)([O-])NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,,0.0,4.0,0,COKMIXFXJJXBQG-UHFFFAOYSA-N,,,, -NCGC00385693-01,,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12,,-5.6851,12.0,4.0,0,COUZJTKJINDPEN-UHFFFAOYSA-N,2.065101,,, -NCGC00169210-02,,C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@@H]1OC(C)=O,,,0.0,4.0,0,COWWBPRRBQOULA-UHFFFAOYSA-N,,,, -NCGC00168887-02,,C=C(COC(=O)C(C)C)C1Oc2cc(C(C)=O)ccc2C1OC(=O)C(C)C,,-5.583,11.93,4.0,0,CPDCJXCECPCPNL-UHFFFAOYSA-N,2.612157,,, -NCGC00386681-01,,O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(-c4ccc(Cl)cc4)cc3o2)CC1,,-5.2738,16.818,4.0,0,CPDNPVKDQXLYHO-UHFFFAOYSA-N,5.323255,,, -NCGC00168931-02,,C=C1C(=O)O[C@H]2C3=C(C)CCC[C@]3(C)C(=O)C[C@@H]12,,,0.0,4.0,0,CPHPAWJXZHHPEN-UHFFFAOYSA-N,,,, -NCGC00380924-01,,CC1OC(OC2C(C)OC(OC3C(O)C(CO)OC(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7[C@@H](C)[C@H](C)CC[C@]7(C(=O)O)CC[C@]56C(=O)O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O,,-5.3469,-18.922,4.0,0,CPLXLUNIGVIJMQ-UHFFFAOYSA-N,4.499201,,, -NCGC00408837-01,,Cc1ccccc1CN1CCn2c1nc1c(c2=O)CN(Cc2ccccc2)CC1,,-4.3238,-7.462,4.0,0,CPNBPKFMVTVDRX-UHFFFAOYSA-N,47.443564,,, -NCGC00346495-12,,Cc1cc(C(C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1,,-4.5738,15.819,4.0,0,CPRAGQJXBLMUEL-UHFFFAOYSA-N,26.679476,,, -NCGC00370702-02,,O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1,,-5.0238,13.568,4.0,0,CPTSTFKVXWZGEV-UHFFFAOYSA-N,9.466235,,, -NCGC00381186-01,NCGC00169307-02,COc1ccc([C@@]2(O)c3c(ccc4c3OC(C)(CCC=C(C)C)C=C4)NC(=O)[C@@H]2OC)cc1,COc1ccc(C2(O)c3c(ccc4c3OC(C)(CCC=C(C)C)C=C4)NC(=O)C2OC)cc1,,12.4795,4.0,0,CPWPNTRWIIAFEG-UHFFFAOYSA-N,8.221315, 10.350023,, -NCGC00402346-02,,O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F,,,0.0,4.0,0,CPYTVBALBFSXSH-UHFFFAOYSA-N,,,, -NCGC00169025-02,,CC(C)=CCc1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)O)c1O,,-5.033,21.5,2.4,0,CQCKOPHUTBMXHC-UHFFFAOYSA-N,9.268283,,, -NCGC00347957-09,,O=C(c1cncc(Br)c1)N1CCC(N2CCCC2)CC1,,,0.0,4.0,0,CQERVFFAOOUFEQ-UHFFFAOYSA-N,,,, -NCGC00387459-01,,COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1,,-4.7238,-11.074,4.0,0,CQKBSRPVZZLCJE-UHFFFAOYSA-N,18.887623,,, -NCGC00485027-01,,COc1cc2c(cc1O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12,,,0.0,4.0,0,CQOQDQWUFQDJMK-UHFFFAOYSA-N,,,, -NCGC00385323-01,,CC1OC(OC2C(O)COC(O[C@@H]3[C@@H](O)[C@@H](O)[C@H](OC4C(OC(=O)[C@]56CCC(C)(C)CC5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](OC9OC(CO)C(O)C(O)C9O)[C@@](C)(CO)C8[C@H](O)C[C@@]7(C)[C@]5(C)CC6)OCC(O)C4O)O[C@H]3C)C2O)C(O)C(O)C1O,,,0.0,4.0,0,CQUSHZSCDGSFBF-UHFFFAOYSA-N,,,, -NCGC00381020-01,,CC1OC(O[C@H]2[C@@H](O)C[C@@]3(C)C([C@H](O)C[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(O)C(O)C5OC5OCC(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(OC6OCC(O)(CO)C6O)C5O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1O,,,0.0,4.0,0,CQWIBPNPRFMAOF-UHFFFAOYSA-N,,,, -NCGC00163356-04,,O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O,,,0.0,4.0,0,CRDNMYFJWFXOCH-UHFFFAOYSA-N,,,, -NCGC00385557-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC(=O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.7969,22.5,1.4,0,CROUPKILZUPLQA-UHFFFAOYSA-N,1.596377,,, -NCGC00183007-01,,CCCCCOc1ccc(C2SC(=O)NC2=O)cc1OCC,,-4.4738,12.848,4.0,0,CRPGRUONUFDYBG-UHFFFAOYSA-N,33.587471,,, -NCGC00385548-01,,CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1,,-4.583,8.922,4.0,0,CRVMDMUWJDBHRG-UHFFFAOYSA-N,26.121572,,, -NCGC00384667-01,,OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,,,0.0,4.0,0,CRVXJSNSTGEXDX-UHFFFAOYSA-N,,,, -NCGC00169732-02,,C=C1[C@H]2CC[C@]3(O)[C@@](CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]43C)(C2)[C@H]1OC(=O)/C(C)=C\C,,,0.0,4.0,0,CSECYHNWAWCJBQ-UHFFFAOYSA-N,,,, -NCGC00351779-01,,Nc1c([S+](=O)([O-])c2ccccc2)c2nc3ccccc3nc2n1-c1ccc(F)cc1,,,0.0,4.0,0,CSFVFDHRYKBBPD-UHFFFAOYSA-N,,,, -NCGC00378630-01,,COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1,,-5.3238,45.03,2.4,0,CSGQVNMSRKWUSH-UHFFFAOYSA-N,4.744356,,, -NCGC00380506-01,,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OC2CCCCC2O)[C@H](O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,CSGSKMJWQQEEQK-UHFFFAOYSA-N,,,, -NCGC00485527-01,,CC(=O)O[C@H]1CC[C@@]2(CI)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,,-4.9238,15.0,2.4,0,CSKDQVBRIWZGLL-UHFFFAOYSA-N,11.917284,,, -NCGC00384550-01,,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC=O,,-4.833,-14.876,4.0,0,CSKKDSFETGLMSB-UHFFFAOYSA-N,14.689239,,, -NCGC00385325-01,,COC1CC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O,,-4.9507,29.394,2.4,0,CSVNMGCNZRUZHN-UHFFFAOYSA-N,11.203209,,, -NCGC00385322-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O,,-6.0975,17.0,1.4,0,CSVOJBHLRRLOJX-UHFFFAOYSA-N,0.799003,,, -NCGC00380400-01,,CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@@H](O)C[C@]3(CO)[C@]1(C)[C@]21CO1,,-4.783,-14.626,4.0,0,CSYVMZMEBKUDRQ-UHFFFAOYSA-N,16.481597,,, -NCGC00180053-03,,COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)C2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C,,-4.7351,19.607,4.0,0,CTBHKOAPXBDFPX-UHFFFAOYSA-N,18.405232,,, -NCGC00485302-01,,COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl,,-5.0738,50.706,3.0,0,CTEGQKDJTBWFHW-UHFFFAOYSA-N,8.436791,,, -NCGC00385143-01,,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@H]6C[C@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C,,-5.0975,-12.788,4.0,0,CTEPYEUIZNZLPO-UHFFFAOYSA-N,7.990031,,, -NCGC00385751-01,,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(OC(=O)C(O)CC(=O)O)C2C,,,0.0,4.0,0,CTHCZGUSHSEEMA-UHFFFAOYSA-N,,,, -NCGC00380939-01,,COc1cc(C(N)=O)nc(-c2ccccn2)c1O,,-4.6738,39.208,3.0,0,CTNBJOXYBJWTBJ-UHFFFAOYSA-N,21.192261,,, -NCGC00390650-01,,CCOC(=O)c1sc(NC(=O)[C@H](C(C)C)n2c(=O)[nH]c3ccccc3c2=O)nc1C,,,0.0,4.0,0,CTQQKICGMSZCJL-UHFFFAOYSA-N,,,, -NCGC00384350-01,,CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1=O,,-5.0851,20.5,2.4,0,CTTFKYNTEXGSOY-UHFFFAOYSA-N,8.221315,,, -NCGC00384659-01,,O=C1N[C@@H](Cc2ccccc2)CN2CCCC[C@@H]12,,,0.0,4.0,0,CUANCTHYEDWUMU-UHFFFAOYSA-N,,,, -NCGC00384966-01,,CC1(CO)CC2C(O)C(=O)C3(CO)CC3(C)C2C1,,-4.5738,-14.723,4.0,0,CUAPOUHDJKWLOB-UHFFFAOYSA-N,26.679476,,, -NCGC00378878-02,,CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12,,-5.3738,42.888,1.2,1,CUDVHEFYRIWYQD-UHFFFAOYSA-N,4.228412,,, -NCGC00188865-10,,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1[S+](N)(=O)[O-],,-4.3738,-9.467,4.0,0,CUIHSIWYWATEQL-UHFFFAOYSA-N,42.284121,,, -NCGC00385541-01,,CC(=O)OCC1=CCC2C(C)(C)CCCC2(C)C12CCC(C)(CC(=O)O)O2,,,0.0,4.0,0,CUIYYSCXUREZKH-UHFFFAOYSA-N,,,, -NCGC00345801-04,,CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O,,-5.4238,17.036,4.0,0,CUNNBJJEJUDKNN-UHFFFAOYSA-N,3.768576,,, -NCGC00169922-02,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@@H]1O,,,0.0,4.0,0,CUOZRGBQTOSWAY-UHFFFAOYSA-N,,,, -NCGC00390412-01,,CC(=O)NC(C)c1cnc(-c2cnc(Oc3ccc(OC(C)C)cc3)s2)s1,,,0.0,4.0,0,CVAJIWQTUPPAIF-UHFFFAOYSA-N,,,, -NCGC00385803-01,NCGC00385517-01,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,,0.0,4.0,0,CVISOHZWXIVDFN-UHFFFAOYSA-N,,,, -NCGC00385915-01,,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C)coc2C1,,,0.0,4.0,0,CVIVANCKIBYAOP-UHFFFAOYSA-N,,,, -NCGC00485185-01,,Nc1ncnc2c1ncn2CCNCCCCCO,,,0.0,4.0,0,CVPTTZZCRDVGSU-UHFFFAOYSA-N,,,, -NCGC00242493-07,,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,,,0.0,4.0,0,CVWXJKQAOSCOAB-UHFFFAOYSA-N,,,, -NCGC00381407-02,,CC1=C2CC3OC3(C)CCC3OC3(C)CC2OC1=O,,-4.5738,-13.456,4.0,0,CWAJEURPJYKGRL-UHFFFAOYSA-N,26.679476,,, -NCGC00346603-02,,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-4.9738,76.709,2.2,1,CWBZAESOUBENAP-UHFFFAOYSA-N,10.621291,,, -NCGC00385231-01,,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)C(O)[C@H](O)C3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO,,-5.2969,12.382,4.0,0,CWDBCXIAEGDANA-UHFFFAOYSA-N,5.048187,,, -NCGC00262604-08,,Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,,-4.4238,14.479,4.0,0,CWHUFRVAEUJCEF-UHFFFAOYSA-N,37.685762,,, -NCGC00385600-01,,CC1=CC(=O)CC(C)(C)C1(O)CCC(C)O,,,0.0,4.0,0,CWOFGGNDZOPNFG-UHFFFAOYSA-N,,,, -NCGC00390669-01,,Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1,,,0.0,4.0,0,CWPKTBMRVATCBL-UHFFFAOYSA-N,,,, -NCGC00485518-01,,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](Br)C[C@@H]12,,,0.0,4.0,0,CWVMWSZEMZOUPC-UHFFFAOYSA-N,,,, -NCGC00386414-01,,CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N,,-5.5133,-10.477,4.0,0,CXNPLSGKWMLZPZ-UHFFFAOYSA-N,3.066909,,, -NCGC00380307-01,,COc1ccc([C@H]2OC[C@H]3O[C@@H](O[C@H]4[C@@H]2NC[C@@H]4O)[C@H](O)[C@H]3O)cc1,,,0.0,4.0,0,CXOWUUUBWJFSRU-UHFFFAOYSA-N,,,, -NCGC00263104-10,,COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1,,,0.0,4.0,0,CXQHYVUVSFXTMY-UHFFFAOYSA-N,,,, -NCGC00386074-01,,COc1ccccc1CC(C(=O)O)N(C)C(=O)c1ccccc1,,,0.0,4.0,0,CXTFOCGXZKYKEM-UHFFFAOYSA-N,,,, -NCGC00370721-04,,Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C,,,0.0,4.0,0,CYCGGKILBWERDJ-UHFFFAOYSA-N,,,, -NCGC00169009-02,,C=C1C[C@]2(O)[C@@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C,,-4.7351,36.372,3.0,0,CYHGEJACRPDZDP-UHFFFAOYSA-N,18.405232,,, -NCGC00387261-01,,CCOc1ccc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1C,,-4.5738,49.692,2.2,1,CYNZBLNMIJNBSF-UHFFFAOYSA-N,26.679476,,, -NCGC00189073-07,,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,,-4.5238,30.031,3.0,0,CYOHGALHFOKKQC-UHFFFAOYSA-N,29.934865,,, -NCGC00347827-02,,CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3ccc(O)cc3O[C@@H]21,,,0.0,4.0,0,CYXCYFYWIZXENQ-UHFFFAOYSA-N,,,, -NCGC00250398-01,,CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)CC1,,,0.0,4.0,0,CYXYNDAHNRFPMP-UHFFFAOYSA-N,,,, -NCGC00346896-02,,CC1(N2CCC(n3c([C@@H]4CCCNC4)nc4ccccc43)CC2)CCCCCCC1,,-4.4238,14.413,4.0,0,CYYNMPPFEJPBJD-UHFFFAOYSA-N,37.685762,,, -NCGC00380452-01,,O=C1CCC=CC1(O)C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,CZDNLUMNELLDDD-UHFFFAOYSA-N,,,, -NCGC00385144-01,,CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,,-5.988,12.0,4.0,0,CZERVEZDFDLOPJ-UHFFFAOYSA-N,1.028093,,, -NCGC00274066-05,,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,,,0.0,4.0,0,CZFFBEXEKNGXKS-UHFFFAOYSA-N,,,, -NCGC00347814-02,,CC(=O)N1CCc2ccc(O)c(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)c2C1Cc1ccc(O)cc1,,,0.0,4.0,0,CZSDLEOHLKBTSI-UHFFFAOYSA-N,,,, -NCGC00387235-01,,Cc1ccc(C)c(-n2cnc3cc(C(=O)NCc4ccccc4Cl)ccc32)c1,,,0.0,4.0,0,CZSLEMCYYGEGKP-UHFFFAOYSA-N,,,, -NCGC00485021-01,,c1ccc(Cc2ncc3c(n2)CCNCC3)cc1,,,0.0,4.0,0,CZWQBSKNHUVZLI-UHFFFAOYSA-N,,,, -NCGC00385777-01,,CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.733,-14.863,4.0,0,CZYPGTRKJFYXLT-UHFFFAOYSA-N,18.492656,,, -NCGC00379132-01,,C[C@H](Nc1cc2c(-c3ccc4c(c3)OCO4)noc2cn1)c1ccccc1,,,0.0,4.0,0,DAAGOCSHXCDWDY-UHFFFAOYSA-N,,,, -NCGC00385696-01,,CC(O)/C=C/C1(O)C(C)C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,,,0.0,4.0,0,DADZWQMIHPKXIG-UHFFFAOYSA-N,,,, -NCGC00370915-01,,Cc1ccc([S+](=O)([O-])N2CCC[C@H]2c2ccc(F)cc2)cc1,,,0.0,4.0,0,DAEHFYNGSSBGSS-UHFFFAOYSA-N,,,, -NCGC00386037-01,,C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1,,-4.7351,-12.009,4.0,0,DAELTTGCCPRYTP-UHFFFAOYSA-N,18.405232,,, -NCGC00378922-01,,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O,,-5.5738,36.573,1.2,1,DAYKLWSKQJBGCS-UHFFFAOYSA-N,2.667948,,, -NCGC00385738-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(C(=O)O)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,,-5.3975,26.503,2.4,0,DBBUWABNIAWDBM-UHFFFAOYSA-N,4.004502,,, -NCGC00384816-01,,CC1(CO)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3,,-4.6238,-20.505,4.0,0,DBKIEMOKQWYZOA-UHFFFAOYSA-N,23.778108,,, -NCGC00169194-02,,CC(C)C1NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(Cc4ccccc4)NC32)NC1=O,,-4.7351,12.5,4.0,0,DBNSETUPZTZJFY-UHFFFAOYSA-N,18.405232,,, -NCGC00180796-02,,CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1,,,0.0,4.0,0,DBRXOUCRJQVYJQ-UHFFFAOYSA-N,,,, -NCGC00347847-02,,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)c(O)c1,,,0.0,4.0,0,DBUOUVZMYWYRRI-UHFFFAOYSA-N,,,, -NCGC00346540-02,,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1,,,0.0,4.0,0,DCCSDBARQIPTGU-UHFFFAOYSA-N,,,, -NCGC00381403-01,,CC1CCC2C(C(=O)O)=CC3CC(C)(C)CC132,,-4.5238,33.341,2.4,0,DCFDRCCHOOORSB-UHFFFAOYSA-N,29.934865,,, -NCGC00180818-02,,C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)C[C@H]12,,,0.0,4.0,0,DCKYPAZZUYXYTC-UHFFFAOYSA-N,,,, -NCGC00381385-01,,C=C1C(O)CCC2(C)CC3(OC)OC(=O)C(C)=C3CC12,,,0.0,4.0,0,DCLHFFDLHGUMDU-UHFFFAOYSA-N,,,, -NCGC00386827-01,,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1,,,0.0,4.0,0,DCLHRRNJOZJGKD-UHFFFAOYSA-N,,,, -NCGC00370771-01,,Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@H](O)[C@@H]1O,,,0.0,4.0,0,DDFLFKTXUWPNMV-UHFFFAOYSA-N,,,, -NCGC00390646-01,,C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,,,0.0,4.0,0,DDFOUSQFMYRUQK-UHFFFAOYSA-N,,,, -NCGC00347785-02,,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12,,,0.0,4.0,0,DDHXERAMOVJOAJ-UHFFFAOYSA-N,,,, -NCGC00347217-01,,CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1,,-4.5738,33.5,2.4,0,DDLPXZXBWGJRGK-UHFFFAOYSA-N,26.679476,,, -NCGC00247521-02,,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)cc1O)CO2,,,0.0,4.0,0,DDMAUIOCNQXFHL-UHFFFAOYSA-N,,,, -NCGC00380657-01,,COC1=CC(=O)C[C@@H](C)[C@@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,,,0.0,4.0,0,DDUHZTYCFQRHIY-UHFFFAOYSA-N,,,, -NCGC00346718-05,,COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1,,-4.4238,26.943,2.4,0,DEEOXSOLTLIWMG-UHFFFAOYSA-N,37.685762,,, -NCGC00385013-01,,COc1ccc([C@H]2Cc3cccc(O)c3C(=O)O2)cc1,,-4.6738,-16.171,4.0,0,DEFIJGJJJKEYGS-UHFFFAOYSA-N,21.192261,,, -NCGC00480894-01,,O=C(/C=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1,,,0.0,4.0,0,DEVSOMFAQLZNKR-UHFFFAOYSA-N,,,, -NCGC00163411-07,,CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O,,,0.0,4.0,0,DFBIRQPKNDILPW-UHFFFAOYSA-N,,,, -NCGC00381237-01,,C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)C(C)CC,,-5.533,15.223,4.0,0,DFGOIVFBKDWNBI-UHFFFAOYSA-N,2.930889,,, -NCGC00381056-01,NCGC00180730-03,CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3(O)C12C)C(C)C,CC(=O)NC(C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OCC3(O)[C@@]12C)C(C)C,,7.0,4.0,0,DFGYGTWTXGTQIC-UHFFFAOYSA-N,, 11.668077,, -NCGC00386907-01,,COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(C(C)C)cc3)c2=O)cc1,,,0.0,4.0,0,DFHVQORUCUBCMJ-UHFFFAOYSA-N,,,, -NCGC00346573-05,,CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1,,-5.3738,23.5,2.4,0,DFJSJLGUIXFDJP-UHFFFAOYSA-N,4.228412,,, -NCGC00371123-06,,CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1,,,0.0,4.0,0,DFOVLSMXPWPCFH-UHFFFAOYSA-N,,,, -NCGC00485966-01,NCGC00484071-01,CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1,CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)[O-])c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1,,6.25,4.0,0,DFQGDHBGRSTTHX-UHFFFAOYSA-N,, 4.744356,, -NCGC00384836-01,,CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1,,,0.0,4.0,0,DFQMKYUSAALDDY-UHFFFAOYSA-N,,,, -NCGC00380173-01,,C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12,,-4.9851,-17.808,4.0,0,DFXWNJDFYDFQCW-UHFFFAOYSA-N,10.350023,,, -NCGC00386169-01,,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,,-5.1738,22.925,2.4,0,DGABKXLVXPYZII-UHFFFAOYSA-N,6.701581,,, -NCGC00381408-02,,COC1OC(=O)C2=C1C1(C)CCCC(C)(C)C1CC2O,,,0.0,4.0,0,DGADHBAZBHETGH-UHFFFAOYSA-N,,,, -NCGC00386584-02,,CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc([S+](C)(=O)[O-])cc4F)c3[N+](=O)[O-])CC2)n1,,,0.0,4.0,0,DGBKNTVAKIFYNU-UHFFFAOYSA-N,,,, -NCGC00180458-02,,CC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,,-4.9351,-17.248,4.0,0,DGDWCRWJRNMRKX-UHFFFAOYSA-N,11.612917,,, -NCGC00167811-13,,O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1,,-4.5738,46.417,2.2,1,DGENZVKCTGIDRZ-UHFFFAOYSA-N,26.679476,,, -NCGC00169016-02,,CC1=CCC(O)C2(C)CCC3C(C)C(=O)OC3C12,,,0.0,4.0,0,DGIMMEWTLSCNGO-UHFFFAOYSA-N,,,, -NCGC00379077-01,,CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)C)co1,,,0.0,4.0,0,DGKQQEVYYPCMNE-UHFFFAOYSA-N,,,, -NCGC00183863-01,,COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1,,-4.5738,39.0,3.0,0,DGMZLCLHHVYDIS-UHFFFAOYSA-N,26.679476,,, -NCGC00386867-04,,CCOc1ccc(CCNC(=O)c2cc3sc(Cl)cc3n2C)cc1OCC,,,0.0,4.0,0,DGNXYXASQJMULD-UHFFFAOYSA-N,,,, -NCGC00371119-04,,Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1,,-4.7238,23.043,2.4,0,DGPGXHRHNRYVDH-UHFFFAOYSA-N,18.887623,,, -NCGC00345082-02,,CC(C)CNc1ccnc(NCc2csc(-c3ccccc3)n2)n1,,,0.0,4.0,0,DGRJOOOHPBSAHD-UHFFFAOYSA-N,,,, -NCGC00402290-03,,O=C(Nc1ccccc1Cl)c1cnc2ccc(C3CCNCC3)cn12,,,0.0,4.0,0,DGSMEFWSLXFLQA-UHFFFAOYSA-N,,,, -NCGC00381304-01,,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,,-4.7351,18.046,4.0,0,DHCJHCCWOGTAHR-UHFFFAOYSA-N,18.405232,,, -NCGC00387181-02,,CCOC(=O)C1=C(N)Oc2ccc(Cl)cc2C1C(C#N)C(=O)OCC,,,0.0,4.0,0,DHGKLHWZNUOBMS-UHFFFAOYSA-N,,,, -NCGC00385037-01,,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC3OC=C(C(=O)O)C4C(O)CC(C)(O)C34)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,,,0.0,4.0,0,DHHMFNAGLVIOCZ-UHFFFAOYSA-N,,,, -NCGC00485963-01,,CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](O)([C@H]([C@H](OC)[C@H]23)[C@@H]14)[C@@H](O)[C@@H]6OC,,,0.0,4.0,0,DHJXZSFKLJCHLH-UHFFFAOYSA-N,,,, -NCGC00379255-06,,CCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21,,-4.6238,-9.968,4.0,0,DHKFOIHIUYFSOF-UHFFFAOYSA-N,23.778108,,, -NCGC00389702-01,,NC(=O)N1CCC(CC(=O)N2CCC(C3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1,,-5.3238,20.157,4.0,0,DHMTURDWPRKSOA-UHFFFAOYSA-N,4.744356,,, -NCGC00385823-01,,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,,-4.783,76.375,3.0,0,DHNUPRDARUHAJK-UHFFFAOYSA-N,16.481597,,, -NCGC00380520-01,,CC1CC2OCC3(O)CCC(O)C(C14CC(c1ccoc1)OC4=O)C23CO,,,0.0,4.0,0,DHPGIJYSTONUPM-UHFFFAOYSA-N,,,, -NCGC00389582-02,,CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21,,-4.6738,-11.706,4.0,0,DHUJCQOUWQMVCG-UHFFFAOYSA-N,21.192261,,, -NCGC00385887-01,,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1,,,0.0,4.0,0,DHWJNXKXOUNCER-UHFFFAOYSA-N,,,, -NCGC00485084-01,,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[S+](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@]12C,,-4.9238,19.105,4.0,0,DIJBBUIOWGGQOP-UHFFFAOYSA-N,11.917284,,, -NCGC00485838-01,,COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C,,-5.7633,18.5,4.0,0,DINAVFJXFRFCRE-UHFFFAOYSA-N,1.72465,,, -NCGC00380684-01,,CC(C)C1=CCC(C)(O)C(OC2OC(CO)C(O)C(O)C2O)C1,,-4.583,14.353,4.0,0,DIPALNDKWHCLEA-UHFFFAOYSA-N,26.121572,,, -NCGC00485046-01,,Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1,,-4.7738,23.131,2.4,0,DIXMBHMNEHPFCX-UHFFFAOYSA-N,16.833612,,, -NCGC00385221-01,,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,,,0.0,4.0,0,DJBWDHVUJCXYBH-UHFFFAOYSA-N,,,, -NCGC00380875-01,,CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO[C@@H]2OC(CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,-4.8351,-18.379,4.0,0,DJDISCKFJXDADJ-UHFFFAOYSA-N,14.619796,,, -NCGC00370852-01,,Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1,,-5.1238,9.324,4.0,0,DJKJVWJQAVGLHJ-UHFFFAOYSA-N,7.519298,,, -NCGC00386371-04,,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,,-5.2738,17.628,4.0,0,DJNZZLZKAXGMMC-UHFFFAOYSA-N,5.323255,,, -NCGC00371263-02,,CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1,,-5.333,36.145,2.4,0,DJOVLOYCGXNVPI-UHFFFAOYSA-N,4.645145,,, -NCGC00381206-01,,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OCC1OC(=O)/C(=C/CO)C(O)C[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C,,-5.0007,-15.277,4.0,0,DJSLHAARKMNBDB-UHFFFAOYSA-N,9.984871,,, -NCGC00381220-02,,CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,,,0.0,4.0,0,DJYDCIUMNXZSBH-UHFFFAOYSA-N,,,, -NCGC00378588-02,,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1,,-5.283,22.077,4.0,0,DJZBZZRLUQDRII-UHFFFAOYSA-N,5.211939,,, -NCGC00378603-03,,CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1,,-5.4738,12.687,4.0,0,DKMACHNQISHMDN-UHFFFAOYSA-N,3.358747,,, -NCGC00386234-03,,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC,,-4.5238,-15.517,4.0,0,DKNUPRMJNUQNHR-UHFFFAOYSA-N,29.934865,,, -NCGC00379057-01,,Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1,,-5.5738,27.664,1.4,0,DKORMNNYNRPTBJ-UHFFFAOYSA-N,2.667948,,, -NCGC00378592-01,,N[S+](=O)([O-])Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,,,0.0,4.0,0,DKULOVKANLVDEA-UHFFFAOYSA-N,,,, -NCGC00385808-01,,COc1cc2oc(-c3ccc(O)cc3O)cc2c(OC)c1CC=C(C)C,,,0.0,4.0,0,DKVBYQAVNNRVNN-UHFFFAOYSA-N,,,, -NCGC00385673-01,,CO[C@@H]1[C@H](O)[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4C(CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)[C@H](O)C2)O[C@H](C)[C@@H]1O,,-4.6851,26.173,2.4,0,DKYDBQQIQAPGMH-UHFFFAOYSA-N,20.651011,,, -NCGC00386398-03,,CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1,,,0.0,4.0,0,DKZYXHCYPUVGAF-UHFFFAOYSA-N,,,, -NCGC00351609-09,,Cc1ccc([S+](=O)([O-])Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1,,,0.0,4.0,0,DLFCEZOMHBPDGI-UHFFFAOYSA-N,,,, -NCGC00347378-02,,CC1=CC(=O)CC2C1(O)CCC(C)C21CC(c2ccoc2)OC1=O,,,0.0,4.0,0,DLHZVTVUHATYAU-UHFFFAOYSA-N,,,, -NCGC00387789-02,,COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CO)cc5)cc4)nc32)CC1,,-5.5738,14.5,2.4,0,DLIGFKRUAOAIBA-UHFFFAOYSA-N,2.667948,,, -NCGC00384897-01,,O=C(OCC(O)CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,,-4.583,-15.009,4.0,0,DLZMKPZOEYKXHQ-UHFFFAOYSA-N,26.121572,,, -NCGC00025207-16,NCGC00025207-15,CCOC(=O)C1=C(N)Oc2ccc(Br)cc2C1C(C#N)C(=O)OCC,,,0.0,4.0,0,DMETXMZYCSYQHI-UHFFFAOYSA-N,,,, -NCGC00384204-04,,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1,,,0.0,4.0,0,DMIDPTCQPIJYFE-UHFFFAOYSA-N,,,, -NCGC00346518-02,,CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N(C)C)C3)C(C)C12,,-4.7738,27.259,2.4,0,DMJNNHOOLUXYBV-UHFFFAOYSA-N,16.833612,,, -NCGC00390659-01,,COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1,,,0.0,4.0,0,DMNOVGJWPASQDL-UHFFFAOYSA-N,,,, -NCGC00386092-01,,CC(=O)N(O)CCCCCN1C(=O)CCC1=O,,-4.6238,-12.562,4.0,0,DMQLFAQJZUWLKV-UHFFFAOYSA-N,23.778108,,, -NCGC00370851-01,,COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC,,,0.0,4.0,0,DMWVGXGXHPOEPT-UHFFFAOYSA-N,,,, -NCGC00385029-01,,CC(=O)c1c(C)cc2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-5.733,36.559,1.2,1,DNABNTQMDXKPON-UHFFFAOYSA-N,1.849266,,, -NCGC00385771-01,,CC(C)(O)c1ccc2c(c1)C(=O)CC1[C@](C)(CO)CCC[C@]21C,,,0.0,4.0,0,DNAMQWAMMWRLBC-UHFFFAOYSA-N,,,, -NCGC00384861-01,,COC(=O)c1cc(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1,,-4.583,-16.934,4.0,0,DNTCXDVSHGJREC-UHFFFAOYSA-N,26.121572,,, -NCGC00389741-01,,COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1,,,0.0,4.0,0,DNTVJEMGHBIUMW-UHFFFAOYSA-N,,,, -NCGC00378818-01,,C=CC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCN(CC)CC)nc32)c1,,-5.4738,13.053,4.0,0,DNVFTXQYIYFQBW-UHFFFAOYSA-N,3.358747,,, -NCGC00168889-02,,CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,,,0.0,4.0,0,DNVPQKQSNYMLRS-UHFFFAOYSA-N,,,, -NCGC00386992-01,,COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)[S+](C)(=O)[O-])c(=O)c2)c(F)c1,,,0.0,4.0,0,DNVUWHWBCMGQLU-UHFFFAOYSA-N,,,, -NCGC00390390-01,,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2,,-5.1238,11.872,4.0,0,DNVXATUJJDPFDM-UHFFFAOYSA-N,7.519298,,, -NCGC00379239-01,,N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1,,,0.0,4.0,0,DNVZYSMOLXCOLY-UHFFFAOYSA-N,,,, -NCGC00187983-10,,O=C(NCc1ccccc1)c1csc(Nc2ccncn2)n1,,,0.0,4.0,0,DOBKQCZBPPCLEG-UHFFFAOYSA-N,,,, -NCGC00385407-01,,CC(NC(=O)CC(=O)O)c1nc2ccccc2c(=O)[nH]1,,,0.0,4.0,0,DOCCRJVKOCRZSY-UHFFFAOYSA-N,,,, -NCGC00169346-02,,COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C1,,-4.7351,-10.719,4.0,0,DOFMBNVUGRDDTK-UHFFFAOYSA-N,18.405232,,, -NCGC00485955-01,,CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O,,-5.1738,20.505,2.4,0,DOGIDQKFVLKMLQ-UHFFFAOYSA-N,6.701581,,, -NCGC00390359-01,,OCC(Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1,,,0.0,4.0,0,DOKZLKDGUQWMSX-UHFFFAOYSA-N,,,, -NCGC00380338-01,,C[C@@H]1CC[C@]2(C)C(C[C@@H](O)[C@H](O)[C@]23CO3)[C@@]1(C)CCc1ccoc1,,,0.0,4.0,0,DORFFLQTHPKFDY-UHFFFAOYSA-N,,,, -NCGC00347832-02,,COc1cc(C)c(C(=O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)c(OC)c1,,-4.7851,-17.622,4.0,0,DOVSRUBRIYLZCI-UHFFFAOYSA-N,16.403681,,, -NCGC00385346-01,,C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CC/C(C)=C\CO,,,0.0,4.0,0,DOYKMKZYLAAOGH-UHFFFAOYSA-N,,,, -NCGC00380624-01,,CC1=C2C=C(CO)C(CO)CCC2(C)CCC1=O,,-4.6238,36.043,3.0,0,DPBOXKYWJVXMAW-UHFFFAOYSA-N,23.778108,,, -NCGC00168848-03,,CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2C=C3C(OC(C)=O)CC4(O)C(CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)CC2)[C@@H]1O,,-5.6507,16.0,4.0,0,DPFSNFFFCPHBOW-UHFFFAOYSA-N,2.235334,,, -NCGC00351477-09,,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C,,-5.4738,20.401,4.0,0,DPJNKUOXBZSZAI-UHFFFAOYSA-N,3.358747,,, -NCGC00386292-05,,CC(C)(C#N)c1ccc(N2C(=O)OCc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1,,,0.0,4.0,0,DPLMXAYKJZOTKO-UHFFFAOYSA-N,,,, -NCGC00387186-01,,Cc1csc(N(C(=O)CSc2ccc(-c3ccccc3)nn2)C2CC2)n1,,,0.0,4.0,0,DPONSKCACOZTGN-UHFFFAOYSA-N,,,, -NCGC00169507-03,,C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12,,,0.0,4.0,0,DPTZOOXIEWHODB-UHFFFAOYSA-N,,,, -NCGC00347623-02,,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](O)C3)C(O)C2O)C1O,,,0.0,4.0,0,DQIYJLQYJNLYLJ-UHFFFAOYSA-N,,,, -NCGC00169049-03,,CCC/C=C1\OC(=O)C2=C1CCC(O)C2O,,-6.6238,-15.0,4.0,0,DQNGMIQSXNGHOA-UHFFFAOYSA-N,0.237781,,, -NCGC00380614-01,,C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21,,,0.0,4.0,0,DQQCCKFZJNINST-UHFFFAOYSA-N,,,, -NCGC00384573-01,,O=C(/C=C/c1ccc(O)cc1)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,,,0.0,4.0,0,DQTBTFHCLVMGBP-UHFFFAOYSA-N,,,, -NCGC00346521-01,,O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O,,,0.0,4.0,0,DRFDPXKCEWYIAW-UHFFFAOYSA-M,,,, -NCGC00346740-02,,CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c([S+](N)(=O)[O-])c1,,-4.4738,12.448,4.0,0,DRHKJLXJIQTDTD-UHFFFAOYSA-N,33.587471,,, -NCGC00370881-01,,C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1,,-5.3738,13.687,4.0,0,DRIMIUYGTDAQOX-UHFFFAOYSA-N,4.228412,,, -NCGC00371145-02,,Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2,,-6.8238,94.371,1.1,1,DRJZVELVRDSGAT-UHFFFAOYSA-N,0.15003,,, -NCGC00387801-04,,CC(C)[C@@H](C[S+](=O)([O-])C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,,-5.5238,18.0,1.4,0,DRLCSJFKKILATL-UHFFFAOYSA-N,2.993486,,, -NCGC00390619-01,,COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1,,-4.7238,30.104,2.4,0,DRSJLVGDSNWQBI-UHFFFAOYSA-N,18.887623,,, -NCGC00384191-01,,CNc1nc(NCc2ccc(N[S+](C)(=O)[O-])cc2Cl)cc(-c2ccccn2)n1,,,0.0,4.0,0,DRSZMILOMUPIBJ-UHFFFAOYSA-N,,,, -NCGC00017312-04,NCGC00263514-03,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,,-8.885,4.0,0,DRTQHJPVMGBUCF-UHFFFAOYSA-N,, 26.679476,, -NCGC00381417-01,,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,,,0.0,4.0,0,DRWAFTJWJQAXRC-UHFFFAOYSA-N,,,, -NCGC00380479-01,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5[C@H](O)C[C@]43C)[C@@H]2[C@@H]1O,,,0.0,4.0,0,DRZYJIXQEOTQDA-UHFFFAOYSA-N,,,, -NCGC00371015-01,,CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)C3CCN(CCC4CCCC4)CC3)cc21,,,0.0,4.0,0,DSEJCLDJIFTPPH-UHFFFAOYSA-N,,,, -NCGC00386303-01,,O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1,,-5.3738,22.69,2.4,0,DSFNLJXHXBIKDS-UHFFFAOYSA-N,4.228412,,, -NCGC00351540-01,,O=C(O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1,,,0.0,4.0,0,DSGOLESVOJUGOK-UHFFFAOYSA-N,,,, -NCGC00380840-01,,COc1c(C)c(OCC=C(C)C)cc2c1CNC2=O,,-5.4238,13.23,4.0,0,DSOITGJEUKHAJN-UHFFFAOYSA-N,3.768576,,, -NCGC00356072-01,NCGC00356072-05,N[C@H]1C[C@H]1c1ccc(-c2cccc(O)c2)cc1,,,-7.725,4.0,0,DSOJSZXQRJGBCW-UHFFFAOYSA-N,18.887623,,, -NCGC00169586-03,,CC1CCC2C(C(=O)O)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,,,0.0,4.0,0,DSXFHNSGLYXPNG-UHFFFAOYSA-N,,,, -NCGC00385307-01,,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7,,,0.0,4.0,0,DTBOGXTYLFTPCH-UHFFFAOYSA-N,,,, -NCGC00250391-07,,CN(C)C(=O)c1ccc([S+](=O)([O-])c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1,,,0.0,4.0,0,DTDZLJHKVNTQGZ-UHFFFAOYSA-N,,,, -NCGC00485990-01,,CN[C@@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)C(C)(C)C,,,0.0,4.0,0,DTEZAQJVYNZXAT-UHFFFAOYSA-N,,,, -NCGC00389816-01,,CC(=O)Oc1cc2c(s1)CCN([C@H](C(=O)C1CC1)c1ccccc1F)C2,,,0.0,4.0,0,DTGLZDAWLRGWQN-UHFFFAOYSA-N,,,, -NCGC00381388-01,,C=C/C=C/[C@@H]1OC[C@H](/C=C/C=C/C)[C@H]1O,,-4.75,28.038,2.4,0,DTLKTHCXEMHTIQ-UHFFFAOYSA-N,17.782794,,, -NCGC00370844-01,,COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1,,,0.0,4.0,0,DTQNEFOKTXXQKV-UHFFFAOYSA-N,,,, -NCGC00378857-02,,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,,,0.0,4.0,0,DTYWJKSSUANMHD-UHFFFAOYSA-N,,,, -NCGC00402354-01,,CC(C)(C)c1ccc(CNC(=S)NCc2ccc(N[S+](C)(=O)[O-])c(F)c2)cc1,,-4.4738,56.036,3.0,0,DUHBVFMCIJLUJX-UHFFFAOYSA-N,33.587471,,, -NCGC00346444-07,,C[S+](=O)([O-])c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1,,-4.6238,-12.674,4.0,0,DUIHHZKTCSNTGM-UHFFFAOYSA-N,23.778108,,, -NCGC00385813-01,,COc1cc(/C=C/C(=O)OC2CC(C)=C(C(=O)O)/C2=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,,-4.6851,10.663,4.0,0,DUNFAZHEVVYXGG-UHFFFAOYSA-N,20.651011,,, -NCGC00381283-01,,CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OCC(OC2OCC(O)C(O)C2O)C(O)C1O,,-5.1975,18.206,4.0,0,DUPDAJGZMLLYNK-UHFFFAOYSA-N,6.346707,,, -NCGC00390586-01,,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1,,,0.0,4.0,0,DUPWHXBITIZIKZ-UHFFFAOYSA-N,,,, -NCGC00380850-01,,C=C1C(=O)O[C@@H]2/C=C(\C)C(=O)/C=C/[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12,,,0.0,4.0,0,DUQSSEQKLJQACA-UHFFFAOYSA-N,,,, -NCGC00379222-02,,O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1,,,0.0,4.0,0,DUXWIYXHHGNUJU-UHFFFAOYSA-N,,,, -NCGC00378622-10,,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,,-5.0738,60.197,3.0,0,DUYJMQONPNNFPI-UHFFFAOYSA-N,8.436791,,, -NCGC00484066-01,,C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1,,,0.0,4.0,0,DVBPRWJMHURKHP-UHFFFAOYSA-N,,,, -NCGC00485938-01,,CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl,,-4.4738,13.487,4.0,0,DVBUIBGJRQBEDP-UHFFFAOYSA-N,33.587471,,, -NCGC00181911-01,,CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O,,,0.0,4.0,0,DVEQCIBLXRSYPH-UHFFFAOYSA-N,,,, -NCGC00169803-03,,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,-5.7969,12.137,4.0,0,DVFXEUYOOYUTOA-UHFFFAOYSA-N,1.596377,,, -NCGC00485421-01,,Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,,,0.0,4.0,0,DVGWFQILDUEEGX-UHFFFAOYSA-N,,,, -NCGC00169154-02,,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O,,,0.0,4.0,0,DVNQRYDJAAFJBQ-UHFFFAOYSA-N,,,, -NCGC00263206-05,,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,,-5.2738,15.0,4.0,0,DVRSTRMZTAPMKO-UHFFFAOYSA-N,5.323255,,, -NCGC00380507-01,,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](OC2CCCCC2O)O[C@H](CO)[C@H]1O,,,0.0,4.0,0,DVSPQPSLJGJCEC-UHFFFAOYSA-N,,,, -NCGC00384838-01,,COc1cc(C2Oc3c(OC)cc(CCCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C2CO)ccc1O,,,0.0,4.0,0,DVWKMCPPEMUHBE-UHFFFAOYSA-N,,,, -NCGC00387773-01,,COc1ccc2c(c1)C(C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1)CCC2,,,0.0,4.0,0,DVYASSBBADJRAS-UHFFFAOYSA-N,,,, -NCGC00370995-10,,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccncc1,,,0.0,4.0,0,DWFGGOFPIISJIT-UHFFFAOYSA-N,,,, -NCGC00483923-01,,COCCOc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1,,-4.5738,36.701,2.4,0,DWHXUGDWKAIASB-UHFFFAOYSA-N,26.679476,,, -NCGC00385606-01,,CC1(O)CCC2C(C3C1CCC3(C)O)C2(C)C,,,0.0,4.0,0,DWNPMJOWAWGIMM-UHFFFAOYSA-N,,,, -NCGC00169503-02,,COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccccc2)C1,,-4.8351,-15.135,4.0,0,DWQNDLRNUNNJHX-UHFFFAOYSA-N,14.619796,,, -NCGC00179741-03,,C=C1C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)OC)C2CC[C@@H]1C3,,-4.583,20.0,4.0,0,DWTRNJFPDXIFSY-UHFFFAOYSA-N,26.121572,,, -NCGC00379155-01,,CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1,,,0.0,4.0,0,DWVJASHDNJMDNH-UHFFFAOYSA-N,,,, -NCGC00370777-04,,CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1,,-6.1238,13.0,4.0,0,DWZAEMINVBZMHQ-UHFFFAOYSA-N,0.75193,,, -NCGC00371053-01,,O=[S+]([O-])(Cc1ccccc1)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1,,,0.0,4.0,0,DXBJGDVBQPEMOB-UHFFFAOYSA-N,,,, -NCGC00385422-01,,CN1c2ccccc2C(=O)N2CCC3c4ccccc4NC3C21,,,0.0,4.0,0,DXBPINCMCBARIM-UHFFFAOYSA-N,,,, -NCGC00385830-01,,CC1=CC(=O)CC(C)(CO)C1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.9851,-10.168,4.0,0,DXIYOCNHJLPWQM-UHFFFAOYSA-N,10.350023,,, -NCGC00169206-02,,C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(C(=O)O)CCCC34C)OC2C1O,,-4.633,48.706,3.0,0,DXQHDILKRYSUPK-UHFFFAOYSA-N,23.280875,,, -NCGC00390604-01,,Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1,,-5.4238,11.404,4.0,0,DXYIOARJXVTYJW-UHFFFAOYSA-N,3.768576,,, -NCGC00385909-01,,C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC(=O)[C@H](O)[C@@]3(C)C[C@H]12,,-4.5238,-10.569,4.0,0,DYBGVZNCIXACSP-UHFFFAOYSA-N,29.934865,,, -NCGC00390187-01,,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,,,0.0,4.0,0,DYDCPNMLZGFQTM-UHFFFAOYSA-N,,,, -NCGC00381031-01,,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(CO)C5CC[C@]43C)C2C1,,,0.0,4.0,0,DYFUVQSGLMQLRX-UHFFFAOYSA-N,,,, -NCGC00390606-01,,COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1,,-4.6738,15.762,4.0,0,DYGBNAYFDZEYBA-UHFFFAOYSA-N,21.192261,,, -NCGC00371143-05,,Cc1cc2sc(NC(=O)Cc3ccccc3)nc2cc1Cl,,,0.0,4.0,0,DYHAMRNAHTWYKY-UHFFFAOYSA-N,,,, -NCGC00479249-03,,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1,,,0.0,4.0,0,DYLUUSLLRIQKOE-UHFFFAOYSA-N,,,, -NCGC00169454-03,,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1,,-4.833,-13.358,4.0,0,DYMYDSWEIIXYNX-UHFFFAOYSA-N,14.689239,,, -NCGC00346658-09,,CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,,-4.5238,52.964,3.0,0,DYNHJHQFHQTFTP-UHFFFAOYSA-N,29.934865,,, -NCGC00386056-01,,CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1O,,,0.0,4.0,0,DYNISIGUMYFVJW-UHFFFAOYSA-N,,,, -NCGC00345844-02,,CC(C)(C)NC(=O)Nc1cccc(Nc2ncc(F)c(NC(C)(C)CO)n2)c1,,,0.0,4.0,0,DYNMZYFOSRSMAC-UHFFFAOYSA-N,,,, -NCGC00385361-01,,CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@@]1(C)[C@@H](O)C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]1C3,,,0.0,4.0,0,DYQKBALSPZQWQD-UHFFFAOYSA-N,,,, -NCGC00386060-01,,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,,-5.0351,13.847,4.0,0,DYQZJCUKWTVTLH-UHFFFAOYSA-N,9.224468,,, -NCGC00371142-05,,CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1,,-5.1238,14.572,4.0,0,DYTOQURYRYYNOR-UHFFFAOYSA-N,7.519298,,, -NCGC00347280-04,,N#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2OCC2CC2)nc1N,,-4.6238,-14.481,4.0,0,DYVFBWXIOCLHPP-UHFFFAOYSA-N,23.778108,,, -NCGC00015468-06,,CN(C)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1,,-4.6738,42.95,2.2,1,DYYZXRCFCVDSKD-UHFFFAOYSA-N,21.192261,,, -NCGC00485933-01,,Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1,,,0.0,4.0,0,DZFZXPPHBWCXPQ-UHFFFAOYSA-N,,,, -NCGC00169079-02,,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H]1O,,,0.0,4.0,0,DZJHQAIWIGSEOY-UHFFFAOYSA-N,,,, -NCGC00408924-01,,CC(C)[C@@H](c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(C(=O)O)CC1,,-5.3238,12.5,4.0,0,DZNFADLAFQEDJQ-UHFFFAOYSA-N,4.744356,,, -NCGC00263110-02,,CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1,,-5.4738,10.982,4.0,0,DZOJBGLFWINFBF-UHFFFAOYSA-N,3.358747,,, -NCGC00385068-02,,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,DZRVGBRAMLSZDQ-UHFFFAOYSA-N,,,, -NCGC00356068-01,,Cc1cc(/N=N/c2ccc([S+](=O)([O-])Nc3ccccn3)cc2)c(N)cc1O,,-4.6738,11.514,4.0,0,DZTGIRNXWSZBIM-UHFFFAOYSA-N,21.192261,,, -NCGC00180568-03,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2C1,,-5.5007,19.425,4.0,0,DZVIFFMYEULLBY-UHFFFAOYSA-N,3.157493,,, -NCGC00408892-01,,Cc1cccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1,,,0.0,4.0,0,FABLAHMQSQFDHR-UHFFFAOYSA-N,,,, -NCGC00389526-01,,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,,,0.0,4.0,0,FABPRXSRWADJSP-UHFFFAOYSA-N,,,, -NCGC00386697-01,,COc1cccc(-c2cc(NCc3ccc4c(c3)OCO4)nc(N)n2)c1,,,0.0,4.0,0,FABQUVYDAXWUQP-UHFFFAOYSA-N,,,, -NCGC00385036-01,,C/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C,,-4.7851,28.074,2.4,0,FADHJFXHKLXQOJ-UHFFFAOYSA-N,16.403681,,, -NCGC00389315-01,,CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,,-5.4738,16.105,4.0,0,FAEKWTJYAYMJKF-UHFFFAOYSA-N,3.358747,,, -NCGC00370847-01,,CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12,,,0.0,4.0,0,FAIMGWSOSCFGRU-UHFFFAOYSA-N,,,, -NCGC00180855-02,,C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C/C(=O)OC)COC(C)=O,,,0.0,4.0,0,FALZOOWSJAQSFX-UHFFFAOYSA-N,,,, -NCGC00387188-01,,O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl,,,0.0,4.0,0,FAOMZVDZARKPFJ-UHFFFAOYSA-N,,,, -NCGC00386286-04,,Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O,,,0.0,4.0,0,FATGTHLOZSXOBC-UHFFFAOYSA-N,,,, -NCGC00387845-01,,CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2C(Nc2ccc(Cl)cc2)CC1C,,-4.6238,33.508,2.4,0,FAWSUKOIROHXAP-UHFFFAOYSA-N,23.778108,,, -NCGC00402358-01,,N[S+](=O)([O-])NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1,,,0.0,4.0,0,FBKMWOJEPMPVTQ-UHFFFAOYSA-N,,,, -NCGC00385304-01,,C=C1CCC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12,,,0.0,4.0,0,FBMORZZOJSDNRQ-UHFFFAOYSA-N,,,, -NCGC00389505-01,,O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1,,-4.4738,19.295,4.0,0,FBOUYBDGKBSUES-UHFFFAOYSA-N,33.587471,,, -NCGC00180744-03,,CC(=O)O[C@H]1CC[C@H](C)[C@@]2(C)[C@H](OC(C)=O)c3c(C)coc3C(=O)[C@H]12,,,0.0,4.0,0,FBUJYYRONHLNQF-UHFFFAOYSA-N,,,, -NCGC00169111-03,,CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(C)CCCC(C)(C)C12,,,0.0,4.0,0,FBWWXAGANVJTLU-UHFFFAOYSA-N,,,, -NCGC00386630-01,,COc1cc(-c2nc(N[C@H](CO)Cc3ccccc3)ccc2C(=O)NCCOc2ccccc2)cc(OC)c1OC,,-5.4238,14.894,4.0,0,FCBOUJYKAGWYQM-UHFFFAOYSA-N,3.768576,,, -NCGC00385729-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O,,-5.9969,18.0,4.0,0,FCEXYTCUWAIJHN-UHFFFAOYSA-N,1.007246,,, -NCGC00169691-02,,OCC1=CC[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,,-4.833,-16.578,4.0,0,FCHJZJFIDNMNBS-UHFFFAOYSA-N,14.689239,,, -NCGC00183854-01,,CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1O,,,0.0,4.0,0,FCKLFGKATYPJPG-UHFFFAOYSA-N,,,, -NCGC00390644-02,,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,,,0.0,4.0,0,FCLOIQHNUARDSR-UHFFFAOYSA-N,,,, -NCGC00380760-01,,CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2,,-4.883,-14.633,4.0,0,FCLYQYOJLQDQNA-UHFFFAOYSA-N,13.091798,,, -NCGC00381428-01,,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)=C(C)C(OO)C3/C=C(\C)CCC(O)C1O,,-4.7351,21.094,4.0,0,FCNYTFYALYEECS-UHFFFAOYSA-N,18.405232,,, -NCGC00384707-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@]65C)[C@]3(C)CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.3469,26.522,2.4,0,FCWFCYFJTWKGBL-UHFFFAOYSA-N,4.499201,,, -NCGC00381113-01,,C=C(C)C(=O)OC1CC2(C)OC(=CC2=O)C(=C)CC2OC(=O)C(=C)C12,,,0.0,4.0,0,FDLLEBFMOIHMNM-UHFFFAOYSA-N,,,, -NCGC00238451-09,,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1,,,0.0,4.0,0,FDLYAMZZIXQODN-UHFFFAOYSA-N,,,, -NCGC00388427-01,,O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O,,,0.0,4.0,0,FDTZUTSGGSRHQF-UHFFFAOYSA-N,,,, -NCGC00370980-02,,CN1CCN([C@H]2CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1,,-5.4238,19.655,4.0,0,FDVSOQRNTAPCHB-UHFFFAOYSA-N,3.768576,,, -NCGC00385999-01,,C[C@]12CC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@]1(O)CCC1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,,,0.0,4.0,0,FECZMYDDHKVQIA-UHFFFAOYSA-N,,,, -NCGC00381210-01,,C/C(=C\CO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O,,-4.7351,-17.291,4.0,0,FEGXTMHRTZJSIG-UHFFFAOYSA-N,18.405232,,, -NCGC00179341-07,,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,,,0.0,4.0,0,FELGMEQIXOGIFQ-UHFFFAOYSA-N,,,, -NCGC00387213-01,,Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccccc2)c1,,,0.0,4.0,0,FEQUIPXIENTMJN-UHFFFAOYSA-N,,,, -NCGC00408812-01,,FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1,,,0.0,4.0,0,FEVBKJITJDHASC-UHFFFAOYSA-N,,,, -NCGC00387210-01,,CC(C)[S+](=O)([O-])N[C@H]1CCOC[C@@H]1c1ccc(-c2ccc(C#N)s2)cc1,,-4.4738,29.0,2.4,0,FFAGHPLLBXWCSF-UHFFFAOYSA-N,33.587471,,, -NCGC00384569-01,,CC1(C)CCCC2(C)C3=C(C(=O)OC3O)C(O)CC12,,,0.0,4.0,0,FFDNVMGPKVVVOG-UHFFFAOYSA-N,,,, -NCGC00384964-01,,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,,,0.0,4.0,0,FFEDQMUTKXNOJV-UHFFFAOYSA-N,,,, -NCGC00485002-01,,C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O,,,0.0,4.0,0,FFHPXOJTVQDVMO-UHFFFAOYSA-N,,,, -NCGC00386575-01,,CCCCCn1cc(C(=O)Cc2ccccc2OC)c2ccccc21,,,0.0,4.0,0,FFLSJIQJQKDDCM-UHFFFAOYSA-N,,,, -NCGC00381061-01,,CCC(C)C1NC(=O)C2C(C)CCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,,-4.9007,21.292,4.0,0,FFVWTCUZUPVJAB-UHFFFAOYSA-N,12.570207,,, -NCGC00379152-02,,CN1CCN(c2nc3ccccc3nc2Cl)CC1,,,0.0,4.0,0,FFXVTQDGTKEXHF-UHFFFAOYSA-N,,,, -NCGC00347662-02,,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,,,0.0,4.0,0,FFXYBQSGDXRLHS-UHFFFAOYSA-N,,,, -NCGC00385774-01,,CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,,,0.0,4.0,0,FFYPJOJFUJFYAT-UHFFFAOYSA-N,,,, -NCGC00402317-01,,COc1cc2ncnc(Nc3cccc(I)c3)c2cc1OC,,,0.0,4.0,0,FGCLAQLIXMAIHT-UHFFFAOYSA-N,,,, -NCGC00386652-01,,CC1=C(c2ccc(NC(=O)c3c(F)cccc3F)cc2)CN(c2nccs2)CC1,,,0.0,4.0,0,FGGBQDLVIIWCEN-UHFFFAOYSA-N,,,, -NCGC00263159-10,,O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12,,,0.0,4.0,0,FGTCROZDHDSNIO-UHFFFAOYSA-N,,,, -NCGC00386288-05,,CN1CCN([S+](=O)([O-])c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1,,-4.8351,-13.275,4.0,0,FHCSBLWRGCOVPT-UHFFFAOYSA-N,14.619796,,, -NCGC00384630-01,,COC1CC(O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)OC(C)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-5.0007,-13.324,4.0,0,FHIREUBIEIPPMC-UHFFFAOYSA-N,9.984871,,, -NCGC00387769-02,,CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,,,0.0,4.0,0,FHJATBIERQTCTN-UHFFFAOYSA-N,,,, -NCGC00485878-01,,[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,FHPJZSIIXUQGQE-UHFFFAOYSA-N,,,, -NCGC00385344-01,,C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC1=CCOC1=O,,,0.0,4.0,0,FHQSDRHZGCMBKG-UHFFFAOYSA-N,,,, -NCGC00378725-02,,CCCCN(CC)c1nc(C)nc2c1c(C)cn2-c1c(C)cc(C)cc1C,,-4.5238,19.536,4.0,0,FHQYJZCJRZHINA-UHFFFAOYSA-N,29.934865,,, -NCGC00179701-03,,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)C5C(O)C[C@]43C)C12,,-5.1351,16.17,4.0,0,FIADIPXEFYWJQV-UHFFFAOYSA-N,7.327255,,, -NCGC00381243-01,,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1,,-5.1969,27.5,2.4,0,FIDNWEXBAPOGEH-UHFFFAOYSA-N,6.355291,,, -NCGC00386888-01,,O=C(c1ccccn1)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1,,,0.0,4.0,0,FIFDVZFCMSONTO-UHFFFAOYSA-N,,,, -NCGC00381395-01,,CC(=O)C1CCC(=O)N1Cc1ccccc1,,,0.0,4.0,0,FIFRJJLOOYYYOZ-UHFFFAOYSA-N,,,, -NCGC00164600-03,,C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,,,0.0,4.0,0,FIHJKUPKCHIPAT-UHFFFAOYSA-N,,,, -NCGC00183013-01,,O=[N+]([O-])c1nccn1CO[C@@H](CO)[C@H](O)CO,,,0.0,4.0,0,FIITXXIVUIXYMI-UHFFFAOYSA-N,,,, -NCGC00384623-01,,CC(=O)OC[C@]12[C@@H](OC(=O)c3ccoc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(=O)c1ccoc1)[C@@H]2OC(=O)c1ccoc1,,,0.0,4.0,0,FILAAKXJIYRSAW-UHFFFAOYSA-N,,,, -NCGC00381427-01,,COC(=O)CC1CC2(C(=O)c3c(O)cccc3C2(O)C(=O)OC)C(C)O1,,,0.0,4.0,0,FIOXBLMFCQXRMK-UHFFFAOYSA-N,,,, -NCGC00384613-01,,CC(C)CC(=O)OC[C@@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3,,-5.7851,13.0,4.0,0,FIOZUJXSEZUYCS-UHFFFAOYSA-N,1.640368,,, -NCGC00389412-01,,CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O,,-5.2738,26.5,1.4,0,FIQOFIRCTOWDOW-UHFFFAOYSA-N,5.323255,,, -NCGC00385923-01,,CC/C=C/C=C/C1(C)OC(CC(CO)OC)=CC1=O,,-4.5238,20.137,4.0,0,FIVNBWKMIJROKK-UHFFFAOYSA-N,29.934865,,, -NCGC00371088-01,,CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1,,-4.9738,18.211,4.0,0,FIVYCSWOCXEWSE-UHFFFAOYSA-N,10.621291,,, -NCGC00485332-01,,C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CCC2=O,,,0.0,4.0,0,FJAZVHYPASAQKM-UHFFFAOYSA-N,,,, -NCGC00167831-05,,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,,,0.0,4.0,0,FJHBVJOVLFPMQE-UHFFFAOYSA-N,,,, -NCGC00242479-03,,COc1nc(C)cnc1N[S+](=O)([O-])c1cccnc1-c1ccc(-c2nnco2)cc1,,,0.0,4.0,0,FJHHZXWJVIEFGJ-UHFFFAOYSA-N,,,, -NCGC00380436-01,,CC1=CC(=O)[C@]2(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,,,0.0,4.0,0,FJMAAWBVQJUJKZ-UHFFFAOYSA-N,,,, -NCGC00370822-01,,CC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O,,,0.0,4.0,0,FJMQJSUOOGOWBD-UHFFFAOYSA-N,,,, -NCGC00387192-01,,CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C)Cc1ccc(Br)cc1,,,0.0,4.0,0,FJNJHZQMQRVZEE-UHFFFAOYSA-N,,,, -NCGC00242505-01,,CC1=C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2C[C@@H](C)[C@]3(O)C(=O)CO)[C@@]2(C)Cc3cnn(-c4ccccc4)c3C=C12,,-5.0738,26.0,2.4,0,FKAINCOIINXAOK-UHFFFAOYSA-N,8.436791,,, -NCGC00385273-01,NCGC00385837-01,C=C1CC[C@@H](O)[C@]2(C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12,C=C1C(=O)OC2C1CCC1(C)C(O)CCC(=C)C21,,12.287,4.0,0,FKBUODICGDOIGB-UHFFFAOYSA-N,, 42.284121,, -NCGC00345822-02,,CN(C)CC(C)(C)CNc1nn2c(-c3ccccc3)nnc2cc1C1CCC1,,,0.0,4.0,0,FKCXKEHHZXEWGP-UHFFFAOYSA-N,,,, -NCGC00386229-01,,CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2[S+]1(=O)[O-],,,0.0,4.0,0,FKENQMMABCRJMK-UHFFFAOYSA-N,,,, -NCGC00380992-01,,CC1=CC2C(CC1OC1OC(CO)C(O)C(O)C1O)C(C)CC(=O)C2C(C)C,,-4.633,35.66,3.0,0,FKHKXGQDMKLQLK-UHFFFAOYSA-N,23.280875,,, -NCGC00381262-01,,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(=C(C)CCC2(C)C)C23CCC(C)(C2)C(=O)CC13,,,0.0,4.0,0,FKMMWCMRFJRLIO-UHFFFAOYSA-N,,,, -NCGC00387839-02,,CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21,,,0.0,4.0,0,FKSFKBQGSFSOSM-UHFFFAOYSA-N,,,, -NCGC00481575-01,,CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1,,-5.0351,17.0,2.4,0,FLBNLJLONKAPLR-UHFFFAOYSA-N,9.224468,,, -NCGC00385609-01,,CC1(C(=O)O)CCCC2(C)C3CC4C5CC3(CCC12)CC45C,,-4.9238,18.646,4.0,0,FLGAFUAMEXILLB-UHFFFAOYSA-N,11.917284,,, -NCGC00371069-01,,COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1,,-4.7738,9.457,4.0,0,FLNYLINBEZROPL-UHFFFAOYSA-N,16.833612,,, -NCGC00386602-01,,O=C(NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)OCc1ccccc1,,-5.0738,14.912,4.0,0,FLOLVFLAXFXKBU-UHFFFAOYSA-N,8.436791,,, -NCGC00385097-01,,O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1,,,0.0,4.0,0,FLROYCKIIJCTDY-UHFFFAOYSA-N,,,, -NCGC00179940-02,,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1,,-5.6507,16.0,4.0,0,FLSPBPZSXFDRFE-UHFFFAOYSA-N,2.235334,,, -NCGC00481510-01,,CC(C)OC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3ccccc3Cl)sc12,,-4.8738,23.508,2.4,0,FLTREYGYQMPWII-UHFFFAOYSA-N,13.371413,,, -NCGC00385840-01,,C=CC(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.583,28.922,2.4,0,FLXYFXDZJHWWGW-UHFFFAOYSA-N,26.121572,,, -NCGC00380482-01,,C=C(C(=O)OC)C1C(O)CC2(C)C(O)CCC(=O)C2C1O,,-4.6738,-11.709,4.0,0,FLZGWKBABNBFOA-UHFFFAOYSA-N,21.192261,,, -NCGC00381426-01,,NC(=O)c1ccc(OCC2NC(=O)C3CCCN3C2=O)cc1,,,0.0,4.0,0,FMEUYRUWJWEFLP-UHFFFAOYSA-N,,,, -NCGC00093802-09,,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,,,0.0,4.0,0,FMGSKLZLMKYGDP-UHFFFAOYSA-N,,,, -NCGC00371091-01,,Cc1cc(C)c(NC(=O)N(Cc2ccc3c(c2)Cc2ccccc2-3)C2CCCCCC2)c(C)c1,,,0.0,4.0,0,FMLJREWZCZHGGW-UHFFFAOYSA-N,,,, -NCGC00485918-01,,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,,,0.0,4.0,0,FMTLOAVOGWSPEF-UHFFFAOYSA-N,,,, -NCGC00402332-02,,COc1cc(NC(=O)c2cc(C3CC3)on2)c(OC)cc1Cl,,,0.0,4.0,0,FMWABCRYNLCXOJ-UHFFFAOYSA-N,,,, -NCGC00169769-02,,C=C(C(=O)O)[C@@H]1CC=C2CCC[C@H](C)[C@@]2(C)C1,,-4.3738,-15.191,4.0,0,FMWJHXDPCQWVEJ-UHFFFAOYSA-N,42.284121,,, -NCGC00402238-03,,Cc1cc(C(=O)Cn2cc(C#N)ccc2=O)c(C)n1Cc1ccccc1,,,0.0,4.0,0,FMYGNANMYYHBSU-UHFFFAOYSA-N,,,, -NCGC00247751-02,,O=C(O)c1ccc(O)c2ncc(N3CCCN(CCc4cccc5ccccc45)CC3)cc12,,-5.4238,58.086,1.2,1,FNBWHWMNQCOYDE-UHFFFAOYSA-N,3.768576,,, -NCGC00348189-02,,CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1,,,0.0,4.0,0,FNDDDNOJWPQCBZ-UHFFFAOYSA-N,,,, -NCGC00263138-13,,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1,,,0.0,4.0,0,FNHKPVJBJVTLMP-UHFFFAOYSA-N,,,, -NCGC00385114-01,,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,,-5.7507,13.418,4.0,0,FNIRVWPHRMMRQI-UHFFFAOYSA-N,1.775589,,, -NCGC00485328-01,,C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1,,,0.0,4.0,0,FNKQXYHWGSIFBK-UHFFFAOYSA-N,,,, -NCGC00386884-01,,c1ccc2c(Nc3nnc(-c4ccncc4)s3)cccc2c1,,-6.2738,-11.0,4.0,0,FNNACNWDEVQPDH-UHFFFAOYSA-N,0.532326,,, -NCGC00385934-01,,Cc1coc2c1CC1OC1(C)CCC1OC1(C)C2,,,0.0,4.0,0,FNQFNSGVMLMZNV-UHFFFAOYSA-N,,,, -NCGC00387474-01,,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,,,0.0,4.0,0,FNSCFQXZZNCDAI-UHFFFAOYSA-N,,,, -NCGC00380752-01,,CCC(C)C(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,FNVXTGOURNXUCQ-UHFFFAOYSA-N,,,, -NCGC00347934-09,,Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1,,,0.0,4.0,0,FNYGWXSATBUBER-UHFFFAOYSA-N,,,, -NCGC00387783-01,,c1ccc(-c2cnc(Nc3ccc(OCCN4CCCC4)cc3)s2)cc1,,,0.0,4.0,0,FNZTULJDGIXMJJ-UHFFFAOYSA-N,,,, -NCGC00344089-02,,Cc1ccccc1C#Cc1ccc(CCC(=O)O)cc1,,-4.3738,11.433,4.0,0,FODHWOBAQBTTFS-UHFFFAOYSA-N,42.284121,,, -NCGC00386829-01,,CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(Cl)cc1,,-4.4238,14.85,4.0,0,FODIKOLBYKPALO-UHFFFAOYSA-N,37.685762,,, -NCGC00263158-07,,S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1,,-5.1238,13.504,4.0,0,FOFDIMHVKGYHRU-UHFFFAOYSA-N,7.519298,,, -NCGC00378912-01,,Cc1cc(OCc2nc(-c3ccccc3Cl)cs2)ccc1OCC(=O)O,,-5.4738,24.918,1.4,0,FONSSTYHKIFEBM-UHFFFAOYSA-N,3.358747,,, -NCGC00385950-01,,CC1=CC(=O)CC(C)(C)C1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,FOONTNRMWNJWCL-UHFFFAOYSA-N,,,, -NCGC00092291-03,,Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(Cc2ccccc2)CC1,,-4.9238,10.68,4.0,0,FOORCIAZMIWALX-UHFFFAOYSA-N,11.917284,,, -NCGC00378668-01,,CCCN1CCC=C(c2cc(-c3ccc(C)cc3)no2)C1,,-4.5238,22.032,4.0,0,FOQRKFCLRMMKAT-UHFFFAOYSA-N,29.934865,,, -NCGC00485335-01,,Cc1cc(=O)oc2cc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)ccc12,,-5.4738,15.75,4.0,0,FOYHOBVZPWIGJM-UHFFFAOYSA-N,3.358747,,, -NCGC00021146-12,,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,,,0.0,4.0,0,FPCCSQOGAWCVBH-UHFFFAOYSA-N,,,, -NCGC00385586-01,,CCC(O)C(C)C1CCC(C(C)C(=O)O)O1,,-4.6238,46.143,3.0,0,FPFVHQZOSARFLC-UHFFFAOYSA-N,23.778108,,, -NCGC00384904-01,,C[C@@H]1C[C@@H](O)[C@@]23CO[C@@H](O)[C@@H]2CCC[C@@H]3[C@@]12C[C@@H](c1ccoc1)OC2=O,,-4.783,-14.291,4.0,0,FPNYZEUDIBOJQA-UHFFFAOYSA-N,16.481597,,, -NCGC00384542-01,NCGC00485224-01,CC1CCCC(O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1,C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1,,0.0,4.0,0,FPQFYIAXQDXNOR-UHFFFAOYSA-N,,,, -NCGC00378784-01,,Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(Cl)cc3)sc2n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n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O,,,0.0,4.0,0,FPVKHBSQESCIEP-UHFFFAOYSA-N,,,, -NCGC00380380-01,,CC(O)/C=C/C1C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)CC1(C)C,,-4.683,-17.47,4.0,0,FPWYMVMNRFRHQC-UHFFFAOYSA-N,20.749102,,, -NCGC00371089-01,,Cc1cn2c(n1)Cc1ccc(Cl)cc1C(c1ccc(N)cc1)=N2,,,0.0,4.0,0,FPXVCCSOTAQPIV-UHFFFAOYSA-N,,,, -NCGC00387477-01,,CC(C)c1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1cccc2nonc12,,-5.0238,10.646,4.0,0,FQGLDGKVKDPVLO-UHFFFAOYSA-N,9.466235,,, -NCGC00381217-01,,CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(OC9OC(COC%10OC(CO)C(O)C(O)C%10O)C(O)C(O)C9O)C8O)C7O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O,,-5.1975,11.89,4.0,0,FQIQTIUZOUXZTP-UHFFFAOYSA-N,6.346707,,, -NCGC00347905-02,,O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCNCCO)ccc12,,-4.4738,31.605,2.4,0,FQMZXMVHHKXGTM-UHFFFAOYSA-N,33.587471,,, -NCGC00485118-01,,CNC12CC3C[C@@](C)(C1)C[C@](C)(C3)C2,,,0.0,4.0,0,FQPYRWAIWQNTFQ-UHFFFAOYSA-N,,,, -NCGC00387253-02,,COc1ccc([S+](=O)([O-])Nc2c(C)cc(C)cc2C)cc1,,-7.1238,-5.12,4.0,0,FQUAFMNPXPXOJE-UHFFFAOYSA-N,0.075193,,, -NCGC00384792-01,,COc1ccc(/C=C\C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,,-4.783,-18.228,4.0,0,FQWZGEBZILOCET-UHFFFAOYSA-N,16.481597,,, -NCGC00380254-01,,CC(C)CC1NC(=O)C2CC3(O)c4ccccc4NC3N2C1=O,,-4.633,38.206,3.0,0,FQWZUBQXMVKRSM-UHFFFAOYSA-N,23.280875,,, -NCGC00378859-02,,C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO,,-4.5738,26.856,2.4,0,FQYBTYFKOHPWQT-UHFFFAOYSA-N,26.679476,,, -NCGC00485285-01,NCGC00485340-01,CC12CCC3c4ccc(O)cc4CCC3C1CC(OC1OC(C(=O)O)C(O)C(O)C1O)C2O,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O,,0.0,4.0,0,FQYGGFDZJFIDPU-UHFFFAOYSA-N,,,, -NCGC00181912-01,,CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2,,,0.0,4.0,0,FRIZVHMAECRUBR-UHFFFAOYSA-N,,,, -NCGC00380567-01,,CC1=C2C[C@@]3(C)C(CCC[C@@H]3C)C(O)C2OC1=O,,-4.5238,-15.123,4.0,0,FRKSUZNYGQQZCP-UHFFFAOYSA-N,29.934865,,, -NCGC00370967-01,,Cc1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1,,-4.5738,34.526,3.0,0,FRKXOBMDEXCHHD-UHFFFAOYSA-N,26.679476,,, -NCGC00386929-02,,CC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1,,,0.0,4.0,0,FROGGFONBYACJB-UHFFFAOYSA-N,,,, -NCGC00178060-04,,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc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c1ccc(-n2nc3c4ccccc4[nH]cc-3c2=O)cc1,,,0.0,4.0,0,FTHGIXILGYJOBQ-UHFFFAOYSA-N,,,, -NCGC00385793-01,,C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-5.0351,-10.841,4.0,0,FTIDKIAZUNXNCJ-UHFFFAOYSA-N,9.224468,,, -NCGC00384169-08,,CN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1,,-5.4238,14.0,4.0,0,FTODTDQFHDJWIQ-UHFFFAOYSA-N,3.768576,,, -NCGC00483116-01,,COc1ccc(CCc2nc3c(C)c(-c4c(C)noc4C)c(C)cc3n2CCN2CCOCC2)cc1,,-6.1238,27.65,1.2,1,FTOHXUPHICJSCR-UHFFFAOYSA-N,0.75193,,, -NCGC00384994-01,,C=C(C(=O)OC)C1CCC2(C)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(=O)C(C)C2C1O,,,0.0,4.0,0,FTOITBUDZWGLAG-UHFFFAOYSA-N,,,, -NCGC00384522-02,,C=C1C(=O)O[C@@H]2/C=C(\C)CC3C=C(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)C(=O)O3,,,0.0,4.0,0,FTPHYXGWMIZVMP-UHFFFAOYSA-N,,,, -NCGC00378862-01,,CN[S+](=O)([O-])c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Br,,-5.0738,18.435,4.0,0,FTSDLONCFCQDGA-UHFFFAOYSA-N,8.436791,,, -NCGC00385854-01,,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,,-4.5738,-15.188,4.0,0,FTYZUGZNDHQHFV-UHFFFAOYSA-N,26.679476,,, -NCGC00386410-02,,CC(C)c1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1,,,0.0,4.0,0,FUGQNAUKABUDQI-UHFFFAOYSA-N,,,, -NCGC00485470-01,,O=C(O)c1ccnc2cc(-c3nc4ccccc4n3CCN3CCCCC3)sc12,,-5.4738,23.5,4.0,0,FUHPYFIFOFNOHS-UHFFFAOYSA-N,3.358747,,, -NCGC00378678-01,,CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1,,-4.3738,-10.5,4.0,0,FUIYMYNYUHVDPT-UHFFFAOYSA-N,42.284121,,, -NCGC00389572-02,,CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc([S+](C)(=O)[O-])cc1,,,0.0,4.0,0,FULAPETWGIGNMT-UHFFFAOYSA-N,,,, -NCGC00370972-01,,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21,,,0.0,4.0,0,FURUXTVZLHCCNA-UHFFFAOYSA-N,,,, -NCGC00381108-01,,CC(=O)OC1C(c2ccccc2)CCC(c2ccccc2)C1OC(C)=O,,,0.0,4.0,0,FUSHLLXGTXLRMJ-UHFFFAOYSA-N,,,, -NCGC00380753-01,,CC(C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,,-4.9351,-15.66,4.0,0,FUUXIPLOLSVADM-UHFFFAOYSA-N,11.612917,,, -NCGC00381166-01,,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,,,0.0,4.0,0,FUVVLIGUEPFKDK-UHFFFAOYSA-N,,,, -NCGC00408857-02,,Clc1ccc(OCC2=NCCN2)cc1Cl,,,0.0,4.0,0,FVHAONUKSUFJKN-UHFFFAOYSA-N,,,, -NCGC00381323-01,,C/C=C1\[C@H](OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)cc1,,-4.9007,29.402,2.4,0,FVQYDVAAZIXQID-UHFFFAOYSA-N,12.570207,,, -MLS003389320-02,,NC(=O)c1csc(C2OC(CO)C(O)C2O)n1,,,0.0,4.0,0,FVRDYQYEVDDKCR-UHFFFAOYSA-N,,,, -NCGC00379236-08,,COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1,,,0.0,4.0,0,FVRYPYDPKSZGNS-UHFFFAOYSA-N,,,, -NCGC00168803-04,,C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,,-4.9351,-11.099,4.0,0,FVWJYYTZTCVBKE-UHFFFAOYSA-N,11.612917,,, -NCGC00380395-01,,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCCNC(=N)N)C(=O)O)C3=O,,-5.1851,12.382,4.0,0,FVWRHZWMISXFKU-UHFFFAOYSA-N,6.530423,,, -NCGC00485026-01,,COC(=O)CC[C@@H](C)C1CCC2C3CCC4C[C@H](OC(C)=O)CCC4(C)C3C[C@H](O)C21C,,,0.0,4.0,0,FVYCOKNQUSFTBH-UHFFFAOYSA-N,,,, -NCGC00380353-01,,CC1=CC23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CO)[C@@H]1C,,,0.0,4.0,0,FWDDYLWFBHUEKH-UHFFFAOYSA-N,,,, -NCGC00402370-02,NCGC00387856-01,CC(C)(F)C[C@@H](N[C@@H](c1ccc(-c2ccc([S+](C)(=O)[O-])cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,CC(C)(F)CC(NC(c1ccc(-c2ccc([S+](C)(=O)[O-])cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,,5.3745,4.0,0,FWIVDMJALNEADT-UHFFFAOYSA-N,, 3.768576,, -NCGC00485653-01,,CCCCCCc1cccc(NC(=O)[C@H](N)CCP(=O)(O)O)c1,,,0.0,4.0,0,FWJRVGZWNDOOFH-UHFFFAOYSA-N,,,, -NCGC00370856-01,,CN(C)c1nc(N[C@H]2CC[C@@H](NCCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12,,-5.0738,20.823,4.0,0,FWKVXHBRMCTKHZ-UHFFFAOYSA-N,8.436791,,, -NCGC00386425-06,,CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)[S+](C)(=O)[O-])n2)cc1,,,0.0,4.0,0,FWLMVFUGMHIOAA-UHFFFAOYSA-N,,,, -NCGC00485333-01,,O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2ccccc2c1=O,,,0.0,4.0,0,FWVHWDSCPKXMDB-UHFFFAOYSA-N,,,, -NCGC00378936-01,,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1,,-5.5238,11.997,4.0,0,FWYSMLBETOMXAG-UHFFFAOYSA-N,2.993486,,, -NCGC00385487-01,,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O,,-4.4738,19.0,4.0,0,FWZSWYCCQVYQJG-UHFFFAOYSA-N,33.587471,,, -NCGC00163696-04,,CN(C)CC1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)C1,,-5.4738,20.515,1.4,0,FXGHOAZJQNLNFD-UHFFFAOYSA-N,3.358747,,, -NCGC00169889-02,NCGC00179704-04,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1,C=C(C(=O)O)C1CCC2(C)CCCC(C)(O)C2C1,,-8.584,4.0,0,FXKCXGBBUBCRPU-UHFFFAOYSA-N,26.679476,,, -NCGC00179768-02,,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O,,-4.883,-9.274,4.0,0,FXOBIDROVMXPBW-UHFFFAOYSA-N,13.091798,,, -NCGC00381147-01,,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,,-5.6851,14.029,4.0,0,FXPWZCUQBSEHTH-UHFFFAOYSA-N,2.065101,,, -NCGC00380772-01,,CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,,-6.1975,8.869,4.0,0,FXTXPMZATQSMSG-UHFFFAOYSA-N,0.634671,,, -NCGC00344053-09,,c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1,,,0.0,4.0,0,FYBHCRQFSFYWPY-UHFFFAOYSA-N,,,, -NCGC00380902-01,,CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(CO)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,,-5.5975,10.963,4.0,0,FYJIAYYWHNHDEL-UHFFFAOYSA-N,2.52667,,, -NCGC00249684-14,,NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F,,-4.5238,-14.615,4.0,0,FYSRKRZDBHOFAY-UHFFFAOYSA-N,29.934865,,, -NCGC00384952-01,,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O,,-5.8507,22.991,1.4,0,FYTGEKJFCXSGKK-UHFFFAOYSA-N,1.4104,,, -NCGC00168804-02,,COc1cc(C2Oc3c(OC)cc(CCCO)cc3C2CO)ccc1O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O,,,0.0,4.0,0,FYWCDZKQBWSMDD-UHFFFAOYSA-N,,,, -NCGC00347524-02,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,,,0.0,4.0,0,FYZYXYLPBWLLGI-UHFFFAOYSA-N,,,, -NCGC00168813-03,,C=C[C@@]12COC(=O)C(=C)C1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](OC(=O)C(=C)CO)C2,,,0.0,4.0,0,FZALQGCQQJLGKE-UHFFFAOYSA-N,,,, -NCGC00381293-01,,COC1CC(O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)C3[C@H](O)[C@@H](O)[C@]3(C)[C@@H]([C@H](C)O)CC[C@@]34O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,,-5.6469,24.424,2.4,0,FZAVQTYIBVEBHF-UHFFFAOYSA-N,2.254942,,, -NCGC00347608-02,,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4ccoc4)[C@]1(C)CCC32,,-5.4007,12.5,4.0,0,FZBGZDZLYSLJFE-UHFFFAOYSA-N,3.975049,,, -NCGC00263551-06,,OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21,,,0.0,4.0,0,FZHHRERIIVOATI-UHFFFAOYSA-N,,,, -NCGC00380906-01,,CCC(C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2,,,0.0,4.0,0,FZLSSDKLGAXMGB-UHFFFAOYSA-N,,,, -NCGC00370858-01,,CCC(COC)n1nnc2c(Nc3ccc(OC)cc3C)nc(C)cc21,,-4.4238,20.388,4.0,0,FZMBHAQCHCEGNN-UHFFFAOYSA-N,37.685762,,, -NCGC00386159-01,,C[C@H]1[C@H](C)C[C@@H](C(=O)O)C2CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]21,,,0.0,4.0,0,FZRIRHAXJWMMFP-UHFFFAOYSA-N,,,, -NCGC00179964-02,,C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)C[C@H](C)C3=C[C@H]12,,,0.0,4.0,0,FZSKLHDEGWSLTB-UHFFFAOYSA-N,,,, -NCGC00485043-01,,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,,,0.0,4.0,0,FZYUKBLYECHAGN-UHFFFAOYSA-N,,,, -NCGC00386596-01,,CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1,,-5.3738,29.573,2.4,0,GAAHSFKFIMENOG-UHFFFAOYSA-N,4.228412,,, -NCGC00384778-01,,C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O,,-5.5851,13.5,4.0,0,GACFDZLPFMYBKT-UHFFFAOYSA-N,2.599808,,, -NCGC00387037-01,,Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)[C@H](C)O)CC2)c(=O)n4C)cn1,,-5.4238,17.5,4.0,0,GACQNUHFDBEIQH-UHFFFAOYSA-N,3.768576,,, -NCGC00384797-01,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,,-5.4969,29.604,2.4,0,GAEHQHKGPCGEPQ-UHFFFAOYSA-N,3.185191,,, -NCGC00389614-01,,CCCCCOC(=O)Nc1nc(=O)n(C2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,,,0.0,4.0,0,GAGWJHPBXLXJQN-UHFFFAOYSA-N,,,, -NCGC00169052-03,,CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1,,-4.783,19.283,4.0,0,GAIVGINVGXHEIA-UHFFFAOYSA-N,16.481597,,, -NCGC00385298-01,,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,,-5.3507,14.5,4.0,0,GARAEILXWIXANX-UHFFFAOYSA-N,4.460078,,, -NCGC00379215-03,,Cc1ccc([S+](=O)([O-])c2ccc([N+](=O)[O-])o2)cc1,,,0.0,4.0,0,GAUHIPWCDXOLCZ-UHFFFAOYSA-N,,,, -NCGC00169991-02,,C=C1CC[C@@H](O)[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3CC12,,,0.0,4.0,0,GAUPAOVCTWBVKC-UHFFFAOYSA-N,,,, -NCGC00386012-01,,C[C@@H]1C[C@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC(C)(C)[C@H]1/C=C/[C@@H](C)O,,,0.0,4.0,0,GAXDEJOVNFLJRV-UHFFFAOYSA-N,,,, -NCGC00408826-01,,COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12,,-4.4738,37.93,3.0,0,GAYSOZKZPOVDSB-UHFFFAOYSA-N,33.587471,,, -NCGC00485480-01,NCGC00485477-01,Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1,Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1CCOCC1,,0.0,4.0,0,GAZGHCHCYRSPIV-UHFFFAOYSA-N,,,, -NCGC00387147-01,,O=c1nc(-c2ccccn2)sc2ccccc12,,,0.0,4.0,0,GBAKVEWPYUIGHN-UHFFFAOYSA-N,,,, -NCGC00381336-01,,C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](COC(=O)C(=C)CCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O,,-5.1507,-16.734,4.0,0,GBGKVNUYCBHABP-UHFFFAOYSA-N,7.068747,,, -NCGC00385440-01,,C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)CO)[C@@H]12,,-5.2351,12.064,4.0,0,GBKBPIXSSQJOPJ-UHFFFAOYSA-N,5.820246,,, -NCGC00379046-01,,O=C(NCc1cccs1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1,,,0.0,4.0,0,GBNREAYNZPJROB-UHFFFAOYSA-N,,,, -NCGC00182986-01,,CCC(C(=O)NC(=O)NC(C)=O)c1ccccc1,,,0.0,4.0,0,GBPZSCQLDXUGNO-UHFFFAOYSA-N,,,, -NCGC00485987-01,,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O,,-5.8351,21.261,1.4,0,GBWAAJJGXQJTTA-UHFFFAOYSA-N,1.46198,,, -NCGC00347242-02,,CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccc(C(C)(C)C)cc1,,,0.0,4.0,0,GCDHMGROXQUFNR-UHFFFAOYSA-N,,,, -NCGC00380732-01,,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)C23C(=O)NC(CC(C)C)C3C1C,,,0.0,4.0,0,GCIKKGSNXSCKCP-UHFFFAOYSA-N,,,, -NCGC00385389-01,,CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](OC2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)CC3OC4(C[C@@H](C)C3[C@@]12C)OCC1(C)OC14,,,0.0,4.0,0,GCMGJWLOGKSUGX-UHFFFAOYSA-N,,,, -NCGC00346947-02,,O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O,,-5.2738,19.118,4.0,0,GCWCGSPBENFEPE-UHFFFAOYSA-N,5.323255,,, -NCGC00483135-01,,Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O,,,0.0,4.0,0,GCWIQUVXWZWCLE-UHFFFAOYSA-N,,,, -NCGC00485610-01,,O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc([S+](=O)([O-])Nc2ccccn2)cc1,,,0.0,4.0,0,GCYXEGSPUDSZJY-UHFFFAOYSA-N,,,, -NCGC00385627-01,,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2,,,0.0,4.0,0,GDAAEAXMNLVRCZ-UHFFFAOYSA-N,,,, -NCGC00347878-02,,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,,-4.9351,-14.077,4.0,0,GDCHGVOUTCXBSI-UHFFFAOYSA-N,11.612917,,, -NCGC00386920-03,,Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3,,-4.9238,11.092,4.0,0,GDPDARVUXXOYAJ-UHFFFAOYSA-N,11.917284,,, -NCGC00371153-09,,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1,,,0.0,4.0,0,GDVRVPIXWXOKQO-UHFFFAOYSA-N,,,, -NCGC00386683-01,,N=C(N)NC(=O)c1cnn(-c2cccc3ncccc23)c1C1CC1,,-4.5738,-15.085,4.0,0,GDXBRVCQGGKXJY-UHFFFAOYSA-N,26.679476,,, -NCGC00485396-01,,CC(C)[S+](=O)([O-])NC[C@@H]1CC(c2ccc(N3CCCC3)c(F)c2)=NO1,,-4.4238,16.865,4.0,0,GEDXXRQLHWIBAD-UHFFFAOYSA-N,37.685762,,, -NCGC00379115-01,,N#Cc1cc(F)cc(-c2nc(-c3ccccn3)no2)c1,,,0.0,4.0,0,GELAFISMURFRCA-UHFFFAOYSA-N,,,, -NCGC00380557-01,,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.8469,12.935,4.0,0,GERYLLMWVVIZJZ-UHFFFAOYSA-N,1.422772,,, -NCGC00485104-01,,OCC(CO)(CO)NCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21,,-5.1238,22.493,2.4,0,GETQKLUOZMYHGE-UHFFFAOYSA-N,7.519298,,, -NCGC00389511-01,,Nc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CCO2,,,0.0,4.0,0,GEVVQZHMFVFGLN-UHFFFAOYSA-N,,,, -NCGC00385737-01,,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,,-5.2969,26.0,2.4,0,GEXPREATDMYGJF-UHFFFAOYSA-N,5.048187,,, -NCGC00485239-01,,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4CC1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O,,-4.8738,19.646,4.0,0,GEZHEQNLKAOMCA-UHFFFAOYSA-N,13.371413,,, -NCGC00402338-02,,COc1ccc(OC)c(-c2ccc(NC(=O)c3ccncc3F)cc2)c1,,,0.0,4.0,0,GFEIWXNLDKUWIK-UHFFFAOYSA-N,,,, -NCGC00347400-02,,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,GFFOBQNFESRPJR-UHFFFAOYSA-N,,,, -NCGC00385241-01,,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.6475,11.394,4.0,0,GFGWLAXJMCZYEJ-UHFFFAOYSA-N,2.251897,,, -NCGC00189074-05,,O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,,,0.0,4.0,0,GFMMXOIFOQCCGU-UHFFFAOYSA-N,,,, -NCGC00016017-20,,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC,,-4.4238,27.058,2.4,0,GFNNBHLJANVSQV-UHFFFAOYSA-N,37.685762,,, -NCGC00387761-01,,O=C(O)c1cc(-c2c(-c3ccccc3)nn3ccccc23)nnc1O,,,0.0,4.0,0,GFWIZQQSPHOZTH-UHFFFAOYSA-N,,,, -NCGC00385974-01,,C/C(=C/CO)CC[C@@H]1[C@@]2(C)CCC[C@](C)(C(=O)O)C2CC[C@@]1(C)O,,,0.0,4.0,0,GFYNKSLVMQVEBT-UHFFFAOYSA-N,,,, -NCGC00169423-02,,C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCC1=CC(=O)OC1O,,-4.583,33.03,2.4,0,GGIXZFAMVYMLGS-UHFFFAOYSA-N,26.121572,,, -NCGC00385509-01,,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,,-4.9007,37.328,3.0,0,GGNFGJZLCXTJLH-UHFFFAOYSA-N,12.570207,,, -NCGC00387770-01,,O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1,,,0.0,4.0,0,GGPZCOONYBPZEW-UHFFFAOYSA-N,,,, -NCGC00386340-02,,COc1ccccc1-c1cc(Nc2cccc(C[S+](N)(=O)[O-])c2)ncn1,,,0.0,4.0,0,GGQCIOOSELPMBB-UHFFFAOYSA-N,,,, -NCGC00380433-01,,CC1CCCC(O)CCC/C=C/c2cc(O[S+](=O)([O-])O)cc(O)c2C(=O)O1,,-4.633,13.857,4.0,0,GGQQQXLRDPSYCR-UHFFFAOYSA-N,23.280875,,, -NCGC00402353-02,,CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)C(c2ccco2)C2=C(CCCC2=O)N1,,-5.7738,7.955,4.0,0,GGTYQECCGLBHGS-UHFFFAOYSA-N,1.683361,,, -NCGC00385973-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C=O)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.5469,10.368,4.0,0,GGYFTLUVQMVCMN-UHFFFAOYSA-N,2.838804,,, -NCGC00485182-01,,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3)cc2)NC(=O)N1CCCCCC(=O)O,,-5.5238,20.001,4.0,0,GHFQWLNXJMUCGC-UHFFFAOYSA-N,2.993486,,, -NCGC00485276-01,,CCOP(=O)(OCC)Oc1ccc2c(C)cc(=O)oc2c1,,,0.0,4.0,0,GHGRYKAFUNNHBG-UHFFFAOYSA-N,,,, -NCGC00167959-05,,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,,-4.883,-10.493,4.0,0,GHKISGDRQRSCII-UHFFFAOYSA-N,13.091798,,, -NCGC00387265-01,,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1C(F)(F)F,,,0.0,4.0,0,GHMKQBWHPQMXSH-UHFFFAOYSA-N,,,, -NCGC00385396-01,,CC1=C2C(=O)C=C(CO)C2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1,,,0.0,4.0,0,GHPJEYNTJRXELC-UHFFFAOYSA-N,,,, -NCGC00384878-01,,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCO,,-4.733,-23.455,4.0,0,GHRNLKSWTKHISE-UHFFFAOYSA-N,18.492656,,, -NCGC00016246-13,,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1,,,0.0,4.0,0,GHXZTYHSJHQHIJ-UHFFFAOYSA-N,,,, -NCGC00485669-01,,C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O,,-5.1633,17.875,4.0,0,GIBQQARAXHVEGD-UHFFFAOYSA-N,6.865953,,, -NCGC00378786-01,,O=[S+]([O-])(c1ccc(Cl)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,,-4.4238,-10.628,4.0,0,GIEHIZKCIZLXLF-UHFFFAOYSA-N,37.685762,,, -NCGC00379157-02,,COc1ccc(CNCc2cccc3ccccc23)cc1,,,0.0,4.0,0,GIFYKGIODMXYNT-UHFFFAOYSA-N,,,, -NCGC00373219-02,,CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2,,,0.0,4.0,0,GIJXKZJWITVLHI-UHFFFAOYSA-N,,,, -NCGC00387771-01,,CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C#N)C1,,,0.0,4.0,0,GINRSMLGSRKRLT-UHFFFAOYSA-N,,,, -NCGC00345856-02,,NC(=O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1,,,0.0,4.0,0,GIRZDHCBMNHMEH-UHFFFAOYSA-N,,,, -NCGC00484076-01,,O=C(Cc1c(F)cccc1F)Nc1cc(OCc2ccc(Cl)cc2)ccn1,,,0.0,4.0,0,GISJHCLTIVIGLX-UHFFFAOYSA-N,,,, -NCGC00380891-01,,C=C(C=O)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C=C/[C@H](C)CC)[C@@H]2C,,-5.0351,12.0,4.0,0,GIUVFWDLNFDKHT-UHFFFAOYSA-N,9.224468,,, -NCGC00380222-01,,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CC(=O)C3=C(CCC3C3=CC(O)OC3=O)C12C,,-5.5851,17.0,4.0,0,GIWVTDVJMOZJHX-UHFFFAOYSA-N,2.599808,,, -NCGC00371031-01,,N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1,,-4.4738,11.5,4.0,0,GIZYIOOBBUHOBS-UHFFFAOYSA-N,33.587471,,, -NCGC00386243-05,,Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1,,-5.0738,36.684,2.4,0,GJFCSAPFHAXMSF-UHFFFAOYSA-N,8.436791,,, -NCGC00408879-01,,Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1,,-4.5738,15.643,4.0,0,GJNBAISSZRNGTM-UHFFFAOYSA-N,26.679476,,, -NCGC00016371-06,,N[S+](=O)([O-])c1cc(Cl)c(Cl)c([S+](N)(=O)[O-])c1,,,0.0,4.0,0,GJQPMPFPNINLKP-UHFFFAOYSA-N,,,, -NCGC00485018-01,,O=[S+]([O-])(NCc1ccccn1)c1ccc(Br)c2ccccc12,,,0.0,4.0,0,GJSDYQXOSHKOGX-UHFFFAOYSA-N,,,, -NCGC00380210-01,,CC/C=C\CC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O)C1O,,-4.833,-12.294,4.0,0,GJZJZRWFRZFTEE-UHFFFAOYSA-N,14.689239,,, -NCGC00381257-01,,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O,,,0.0,4.0,0,GKBWOXATOXYNRG-UHFFFAOYSA-N,,,, -NCGC00386373-01,,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)([O-])[O-])C(=O)C(C)(C)O4)n2)cc(OC)c1OC,,,0.0,4.0,0,GKDRMWXFWHEQQT-UHFFFAOYSA-N,,,, -NCGC00386549-01,,O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1,,,0.0,4.0,0,GKGRZLGAQZPEHO-UHFFFAOYSA-N,,,, -NCGC00169955-02,,OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,GKHCBYYBLTXYEV-UHFFFAOYSA-N,,,, -NCGC00164385-06,,CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1,,,0.0,4.0,0,GKIRPKYJQBWNGO-UHFFFAOYSA-N,,,, -NCGC00385219-01,,C=C1C(=O)OC2C1CCC(=C)C1CC(OC(C)=O)C(=C)C12,,-5.3238,21.346,1.4,0,GKMFOEIZCLMZDE-UHFFFAOYSA-N,4.744356,,, -NCGC00380816-01,,C=CC(C)(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.7238,-14.816,4.0,0,GKMKEUWZFLWKKU-UHFFFAOYSA-N,18.887623,,, -NCGC00485399-01,,O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1,,-4.5238,14.0,4.0,0,GKMLFBRLRVQVJO-UHFFFAOYSA-N,29.934865,,, -NCGC00380175-01,,Cc1ccc(C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,,-4.733,-20.625,4.0,0,GKQGIQVSMCHAFX-UHFFFAOYSA-N,18.492656,,, -NCGC00385335-01,,CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2[C@H](O)C=C2[C@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O,,,0.0,4.0,0,GKZSILIAFXNPRA-UHFFFAOYSA-N,,,, -NCGC00168851-03,,O=C(OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccc(O)cc1,,-4.6851,-11.031,4.0,0,GLACGTLACKLUJX-UHFFFAOYSA-N,20.651011,,, -NCGC00346670-05,,COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1,,-4.9738,28.825,2.4,0,GLBZSOQDAOLMGC-UHFFFAOYSA-N,10.621291,,, -NCGC00380706-01,,C[C@@H]1C[C@@H](O)[C@@]2(CO)C(CO)=CCC[C@@H]2[C@@]12C[C@@H](c1ccoc1)OC2=O,,-4.583,-16.245,4.0,0,GLNIOASGXMEGTM-UHFFFAOYSA-N,26.121572,,, -NCGC00402234-02,,CN(C)CCN(Cc1ccccc1)C(=O)c1cc(-c2ccc(F)cc2)n2nc(C(C)(C)C)cc2n1,,,0.0,4.0,0,GMFHHCFJJZWFBW-UHFFFAOYSA-N,,,, -NCGC00386188-03,NCGC00387868-02,Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1,Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)cn1,,0.0,4.0,0,GMIZZEXBPRLVIV-UHFFFAOYSA-N,,,, -NCGC00346606-02,,CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](NC)CC[C@@]45C[C@@]35CC[C@]12C,,,0.0,4.0,0,GMNAPBAUIVITMI-UHFFFAOYSA-N,,,, -NCGC00485648-01,,COc1ccc(CN2CCN(CCCSc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)c(OC)c1OC,,,0.0,4.0,0,GMNFEHDZQAODON-UHFFFAOYSA-N,,,, -NCGC00347909-06,,Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl,,-4.4738,14.637,4.0,0,GMVNBKZQJFRFAR-UHFFFAOYSA-N,33.587471,,, -NCGC00385343-01,,C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]23C(CC1(C)C)[C@]1(CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]1(C)C[C@H]2O)O[C@H]3O,,-5.9475,13.766,4.0,0,GMWFLRBBLJCJDG-UHFFFAOYSA-N,1.128622,,, -NCGC00169957-03,,CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,,-5.3507,26.445,2.4,0,GNBHVMBELHWUIF-UHFFFAOYSA-N,4.460078,,, -NCGC00485140-01,NCGC00485557-01,C[C@]12CCC(=O)C=C1[C@@H](O)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,CC12CCC(=O)C=C1C(O)CC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CO,,0.0,4.0,0,GNFTWPCIRXSCQF-UHFFFAOYSA-N,,,, -NCGC00386828-02,,Cn1c(CO)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21,,,0.0,4.0,0,GNJUKVGDCUKDLF-UHFFFAOYSA-N,,,, -NCGC00385312-01,,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,,-5.8475,31.244,2.2,1,GNJUNLNJRMFETA-UHFFFAOYSA-N,1.420851,,, -NCGC00381073-01,,CCC/C=C\C=C/CCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1C(=O)OC,,-4.8851,18.5,2.4,0,GNMYZMZOACOUID-UHFFFAOYSA-N,13.029907,,, -NCGC00168114-09,,Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O,,,0.0,4.0,0,GNWHRHGTIBRNSM-UHFFFAOYSA-N,,,, -NCGC00485097-01,,CC(=O)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,,-4.5238,15.0,4.0,0,GNYIJZMBLZXJEJ-UHFFFAOYSA-N,29.934865,,, -NCGC00386659-01,,CC(C)(C)Nc1nc2cc(Cl)c(Cl)cc2nc1[S+](C)(=O)[O-],,,0.0,4.0,0,GNZCSGYHILBXLL-UHFFFAOYSA-N,,,, -NCGC00385310-01,,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](OC(=O)CCc1ccc(O)cc1)C[C@]2(C)O,,,0.0,4.0,0,GODSXGJMZIRXOG-UHFFFAOYSA-N,,,, -NCGC00347660-02,,C=C1CCC2C(C(C)(C)O)CCC2(C)CC(O)C(=C)CCC1O,,-4.783,-13.924,4.0,0,GOGZROZDRLVTLW-UHFFFAOYSA-N,16.481597,,, -NCGC00386156-06,,Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1,,,0.0,4.0,0,GOHCTCOGYKAJLZ-UHFFFAOYSA-N,,,, -NCGC00385339-01,,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccccc1,,,0.0,4.0,0,GOHHRVCULPSXEU-UHFFFAOYSA-N,,,, -NCGC00379122-01,,Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1,,,0.0,4.0,0,GOIFCXRIFSYPFG-UHFFFAOYSA-N,,,, -NCGC00169695-02,,COc1ccc(C2Oc3c(OC)cc(CCCO)cc3C2COC2OC(CO)C(O)C(O)C2O)cc1OC,,,0.0,4.0,0,GOLVEYNUJMICCU-UHFFFAOYSA-N,,,, -NCGC00347591-02,,COc1cc(C)c(C(=O)OC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3/C(C)=C/CC/C(C)=C/C5(C)C=C(C(=O)O)C(C)CC56OC(=O)C(=C6O)C(=O)C34C)C(O)C2O)c(OC)c1,,-5.7969,30.129,2.4,0,GOMGANBHXVPZLC-UHFFFAOYSA-N,1.596377,,, -NCGC00380773-01,,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2(O)C(OC)O1,,-4.7351,13.5,4.0,0,GOQQRZOTZSUDEC-UHFFFAOYSA-N,18.405232,,, -NCGC00385463-01,,C=C1C(=O)OC2/C=C(\C)CC/C=C(\C=O)C(OC)C(OC(=O)C(C)CC)C12,,-5.133,17.773,4.0,0,GOSBVXYBYVZYTR-UHFFFAOYSA-N,7.362059,,, -NCGC00385165-01,,COc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,,-4.7851,16.5,4.0,0,GOTAZLUFLPHQJU-UHFFFAOYSA-N,16.403681,,, -NCGC00263606-15,,CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1,,-4.4238,23.769,4.0,0,GOVYBPLHWIEHEJ-UHFFFAOYSA-N,37.685762,,, -NCGC00182992-01,,O=C1CC[C@H](C(=O)N2CCCCC2)N1,,,0.0,4.0,0,GOWRRBABHQUJMX-UHFFFAOYSA-N,,,, -NCGC00385061-01,,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,,-5.1007,19.0,4.0,0,GOWXUGYRPHOTEQ-UHFFFAOYSA-N,7.931265,,, -NCGC00384635-01,,C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](C(O)C(=O)OC)[C@]12C,,-4.7351,13.169,4.0,0,GOYZKWCPWBKPIG-UHFFFAOYSA-N,18.405232,,, -NCGC00381211-01,,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,,-5.8475,11.767,4.0,0,GOZAGCBVCYGQHP-UHFFFAOYSA-N,1.420851,,, -NCGC00247461-02,,CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,,,0.0,4.0,0,GOZCEKPKECLKNO-UHFFFAOYSA-N,,,, -NCGC00380719-01,NCGC00385373-01,CC(C)c1ccc2c(c1)C(O)CC1C(C)(C(=O)O)CCCC21C,CC(C)c1ccc2c(c1)[C@H](O)CC1[C@@](C)(C(=O)O)CCC[C@]21C,,9.879,4.0,0,GPFVBJYXFRIOFB-UHFFFAOYSA-N,, 23.280875,, -NCGC00015874-08,,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,,,0.0,4.0,0,GPKJTRJOBQGKQK-UHFFFAOYSA-N,,,, -NCGC00378594-02,,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1,,-4.4738,38.108,3.0,0,GPSQYTDPBDNDGI-UHFFFAOYSA-N,33.587471,,, -NCGC00263204-10,,Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,,,0.0,4.0,0,GPSZYOIFQZPWEJ-UHFFFAOYSA-N,,,, -NCGC00169143-02,,C=C[C@]1(C)C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO,,,0.0,4.0,0,GQBRDBUFLQZZBP-UHFFFAOYSA-N,,,, -NCGC00347731-02,,COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OC[C@]23O)ccc1O,,,0.0,4.0,0,GQLQVPZSTWXDBQ-UHFFFAOYSA-N,,,, -NCGC00381240-02,,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3C2CO)ccc1O,,-4.9351,-12.679,4.0,0,GQMNGGACVSAOEC-UHFFFAOYSA-N,11.612917,,, -NCGC00380775-01,,CC(NC(=O)CC(=O)O)C(=O)Nc1ccccc1C(N)=O,,-4.5238,-19.861,4.0,0,GQSKRVQYDWZFKS-UHFFFAOYSA-N,29.934865,,, -NCGC00380670-01,,CC(O)CCC1C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(O)CC1(C)C,,-4.783,47.95,3.0,0,GQUCOZSVXCLPKQ-UHFFFAOYSA-N,16.481597,,, -NCGC00420854-01,,C=CC(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1,,,0.0,4.0,0,GQZPLTPYSQYTFB-UHFFFAOYSA-N,,,, -NCGC00169584-03,,COC(=O)[C@@]12C(=O)C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C,,-4.7351,15.0,4.0,0,GRBXNADBNJGZRK-UHFFFAOYSA-N,18.405232,,, -NCGC00408901-01,,FC(F)(F)c1cc(C(F)(F)F)c2ccc3nc(-c4nnco4)cn3c2n1,,,0.0,4.0,0,GRHYZVJEXKTJOS-UHFFFAOYSA-N,,,, -NCGC00385161-01,,CCC1C(=O)OC23C=C[C@@H]4C(C(=O)O)=CO[C@H](O[C@@H]12)[C@@H]43,,-4.6238,-18.355,4.0,0,GRJLGDWPUYQSHL-UHFFFAOYSA-N,23.778108,,, -NCGC00386703-01,,CCN(CC)CCC[S+](=O)([O-])N[C@H](CCc1ccccc1)c1nc(Cc2ccc(Br)cc2)no1,,-4.6738,26.008,2.4,0,GRNDLXMMVREWEC-UHFFFAOYSA-N,21.192261,,, -NCGC00347604-02,,CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1,,,0.0,4.0,0,GRNFGBBADZIGAQ-UHFFFAOYSA-N,,,, -NCGC00408856-01,,COCCCNCC1COc2ccccc2O1,,,0.0,4.0,0,GRPLGTPSEOTLHW-UHFFFAOYSA-N,,,, -NCGC00381392-01,,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O,,,0.0,4.0,0,GRRDEVSJWVNFRW-UHFFFAOYSA-N,,,, -NCGC00346721-04,,Cc1ccc(CN2CCNCC2)cc1NC(=O)CNc1ccc(F)c(F)c1,,-4.3738,24.605,2.4,0,GRUWKTIRBBPZSD-UHFFFAOYSA-N,42.284121,,, -NCGC00379083-01,,O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2c(F)cccc2C(=O)N1CCc1ccccn1,,,0.0,4.0,0,GRXUKFHZQDPFAI-UHFFFAOYSA-N,,,, -NCGC00387830-03,,CC(C)NCC(C(=O)N1CCN(c2ncnc3c2C(C)CC3O)CC1)c1ccc(Cl)cc1,,-4.6238,17.216,4.0,0,GRZXWCHAXNAUHY-UHFFFAOYSA-N,23.778108,,, -NCGC00347665-02,,CCC(C)C(=O)OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)C(O)C1(C)C(O)(c2ccoc2)CC2OC251,,,0.0,4.0,0,GSAWBDXYMSQMRT-UHFFFAOYSA-N,,,, -NCGC00386915-01,,CC(C)(C)CCN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1,,,0.0,4.0,0,GSJIGYLGKSBYBC-UHFFFAOYSA-N,,,, -NCGC00183019-01,,CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2,,,0.0,4.0,0,GSNOXXSTTMYNDV-UHFFFAOYSA-N,,,, -NCGC00387495-01,,O=C(NCC(=O)N1CCCC1)Nc1ccc2ccccc2c1,,-4.5738,21.5,2.4,0,GSQHGSRPQHBTTP-UHFFFAOYSA-N,26.679476,,, -NCGC00386480-01,,O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1,,-4.6238,46.379,3.0,0,GSYXUBWRYIWXJK-UHFFFAOYSA-N,23.778108,,, -NCGC00380637-01,,C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]([C@@]1(C)OC(=O)C(C)=C1O)[C@H]2C(=O)CC/C=C/C,,-4.8351,31.0,2.4,0,GTBUYNMNARIUKN-UHFFFAOYSA-N,14.619796,,, -NCGC00386743-01,,O=C(NCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc(F)cc1,,,0.0,4.0,0,GTEYGWXMYSXCRZ-UHFFFAOYSA-N,,,, -NCGC00385896-01,,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCO,,-4.5238,28.0,2.4,0,GTIFKCGLBKITLG-UHFFFAOYSA-N,29.934865,,, -NCGC00480746-01,,C=C1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)c2ccccc21,,,0.0,4.0,0,GTLTXEIKQVWSRF-UHFFFAOYSA-N,,,, -NCGC00370937-01,,CN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2C1,,-4.6738,-14.559,4.0,0,GTMRUYCIJSNXGB-UHFFFAOYSA-N,21.192261,,, -NCGC00346489-03,,CC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1,,,0.0,4.0,0,GTUIRORNXIOHQR-UHFFFAOYSA-N,,,, -NCGC00385616-01,,C=C1C(=O)O[C@H]2CC(=C)[C@H]3CC[C@@](C)(O)[C@@H]3CC12,,,0.0,4.0,0,GTYUWNQOOLJZBM-UHFFFAOYSA-N,,,, -NCGC00370792-04,,CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc2cncn2C)CC1,,-5.3238,8.313,4.0,0,GULVVTHHUIIMRL-UHFFFAOYSA-N,4.744356,,, -NCGC00385010-01,,O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12,,-4.9351,-18.843,4.0,0,GUROHWQMGNHVRS-UHFFFAOYSA-N,11.612917,,, -NCGC00370869-01,,CN(C)C(=O)C(=O)c1cn(C)c2cc(Cl)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12,,-5.2738,30.0,2.4,0,GUTYHDCSDBBMGW-UHFFFAOYSA-N,5.323255,,, -NCGC00370772-05,,O=C(c1cn(Cc2cncn2Cc2ccc(Br)cc2)cc1-c1cccc2ccccc12)N1CCOCC1,,-5.0738,11.97,4.0,0,GUUIRIMAQGOLHT-UHFFFAOYSA-N,8.436791,,, -NCGC00385733-01,,CC(=O)/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@H](O)C2C(C)(C)CCC[C@@]21C,,-4.783,17.0,4.0,0,GUVJPXABQYFWPD-UHFFFAOYSA-N,16.481597,,, -NCGC00379118-01,,O=C(CC1CC(c2ccc(F)cc2F)=NO1)N1CCOCC1,,,0.0,4.0,0,GUWOSEVHCSNYFK-UHFFFAOYSA-N,,,, -NCGC00385006-01,,CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3/C(CO)=C\C[C@@H]12,,,0.0,4.0,0,GUXDHNIKRQCWIE-UHFFFAOYSA-N,,,, -NCGC00263216-09,,Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1,,-4.4238,-10.457,4.0,0,GUXXEUUYCAYESJ-UHFFFAOYSA-N,37.685762,,, -MLS002703591-02,,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C,,,0.0,4.0,0,GVDMJXQHPUYPHP-UHFFFAOYSA-N,,,, -NCGC00347632-02,,C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(CO)CCCC34C)OC2C1O,,-4.783,-13.7,4.0,0,GVERAYRFYVBXKO-UHFFFAOYSA-N,16.481597,,, -NCGC00381768-02,,Cn1cnc(-c2nccc3c(O)nc(OCCCC(F)(F)F)nc23)c1,,,0.0,4.0,0,GVIVKUKLHYWHES-UHFFFAOYSA-N,,,, -NCGC00378937-02,,CN1CCC2=C(C1)c1ccccc1Cc1ccccc12,,,0.0,4.0,0,GVPIXRLYKVFFMK-UHFFFAOYSA-N,,,, -NCGC00385467-01,,CC(=O)OCC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)C2(C)[C@H]3CC(C)(C)C(=O)[C@@H]3CC1(OC(C)=O)[C@@H]2OC(C)=O,,-5.9007,13.735,4.0,0,GVQACOLUOBLBLO-UHFFFAOYSA-N,1.257021,,, -NCGC00380811-02,,CC1(C)C(=O)N2c3ccccc3C(O)(CC(C(=O)O)n3cnc4ccccc4c3=O)C2N1O,,-4.9351,-20.839,4.0,0,GVRDYBOOMKTYKH-UHFFFAOYSA-N,11.612917,,, -NCGC00168865-02,,C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O,,-4.783,-17.726,4.0,0,GVRNTWSGBWPJGS-UHFFFAOYSA-N,16.481597,,, -NCGC00385875-01,,C=C1CC/C=C(/CO)C(=O)C[C@@H]2[C@@H]1CC2(C)C,,-4.4238,-11.807,4.0,0,GVUHIWDAWNDBKR-UHFFFAOYSA-N,37.685762,,, -NCGC00379113-01,,O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5F)ccc4s3)c(F)c2)C1,,,0.0,4.0,0,GVXGVDIXINMAAL-UHFFFAOYSA-N,,,, -NCGC00347836-02,,CC(=O)OC1C(O)C2C(C)C3=CC(=O)OC3(O)CC2C2(C)CCCC(C)(CO)C12,,-4.8851,-13.545,4.0,0,GWEGFCVAOPNYPT-UHFFFAOYSA-N,13.029907,,, -NCGC00380652-01,,CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C(C)(C)C1O,,-4.9851,40.987,3.0,0,GWNPFKVCTQYFQY-UHFFFAOYSA-N,10.350023,,, -NCGC00381170-01,,CC(O)C/C=C/C=C/C(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12,,-4.533,-21.037,4.0,0,GWQSYRUODDDVOT-UHFFFAOYSA-N,29.308885,,, -NCGC00387488-03,,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,,-5.4738,25.787,1.4,0,GWRSATNRNFYMDI-UHFFFAOYSA-N,3.358747,,, -NCGC00385017-01,,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H]2O)OC=C2C(=O)OCC[C@]21O,,-5.0351,-18.815,4.0,0,GWTQDEWQHCDBEI-UHFFFAOYSA-N,9.224468,,, -NCGC00384889-01,,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1,,-4.9351,-19.852,4.0,0,GWWKOXDNXBZKRS-UHFFFAOYSA-N,11.612917,,, -NCGC00378933-01,,O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1,,,0.0,4.0,0,GXALXAKNHIROPE-UHFFFAOYSA-N,,,, -NCGC00380409-01,,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C,,-4.833,-16.958,4.0,0,GXBAKQFLYWSOJH-UHFFFAOYSA-N,14.689239,,, -NCGC00380618-01,,CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1,,,0.0,4.0,0,GXCGYHWSYNQVHU-UHFFFAOYSA-N,,,, -NCGC00387228-01,,Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1,,,0.0,4.0,0,GXGVWEMSSIKHOZ-UHFFFAOYSA-N,,,, -NCGC00242506-07,,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,,,0.0,4.0,0,GXJABQQUPOEUTA-UHFFFAOYSA-N,,,, -NCGC00380704-01,,C/C=C/c1ccc2c(c1)[C@@H](C)[C@H](c1ccc(O)cc1)O2,,,0.0,4.0,0,GXJSAHXNLJFDPO-UHFFFAOYSA-N,,,, -NCGC00381092-01,,CC(=O)c1c(C)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.633,-18.1,4.0,0,GXLXFBBEKMNRQK-UHFFFAOYSA-N,23.280875,,, -NCGC00385486-01,,C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)C3C(=O)C=C(C)C2C3C1(C)C,,-4.6851,10.175,4.0,0,GXMVUJPIUWLNDG-UHFFFAOYSA-N,20.651011,,, -NCGC00390222-01,,COc1cc2c(Nc3cc(F)c(Cl)c(Cl)c3)ncnc2cc1OCC1CCCN(C)CCC1,,-6.7738,12.074,4.0,0,GXQMLDCNCVWGSH-UHFFFAOYSA-N,0.168336,,, -NCGC00380853-01,,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@H]3OC(C)=O)[C@H]1CCC[C@]21CO1,,-4.8851,46.427,2.2,1,GXQZOQHVBGNFHI-UHFFFAOYSA-N,13.029907,,, -NCGC00386484-01,,COc1ccccc1N1CCN(CC[C@@](C)(C(=O)C2CCCCC2)c2ccccc2)CC1,,-4.7738,18.728,4.0,0,GXVHRYDXBSTHCF-UHFFFAOYSA-N,16.833612,,, -NCGC00180491-02,,CSCC1OC(n2cnc3c(=O)[nH]cnc32)C(O)C1O,,-4.4238,-12.306,4.0,0,GXYLOXCSJFJFKA-UHFFFAOYSA-N,37.685762,,, -NCGC00385403-01,,COC(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)C(=O)[C@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,,-4.9351,21.641,4.0,0,GXYWZNJCGCCUAH-UHFFFAOYSA-N,11.612917,,, -NCGC00384977-01,,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,GYBMMZYCUFIKJQ-UHFFFAOYSA-N,,,, -NCGC00345803-05,,CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1,,,0.0,4.0,0,GYCPCOJTCINIFZ-UHFFFAOYSA-N,,,, -NCGC00380754-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C34CCC5(C)C(=CCC6C7(C)CC(O)C(O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C(=O)O)C7CCC65C)C3CC(C)(C)CC4O)O[C@H](C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,,,0.0,4.0,0,GYDFFKXZDJBBTA-UHFFFAOYSA-N,,,, -NCGC00379011-01,NCGC00183001-01,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](O)c3cc(Cl)ccc32)c(C)c1,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,,11.9505,4.0,0,GYHCTFXIZSNGJT-UHFFFAOYSA-N,2.667948, 16.833612,, -NCGC00380181-01,,CC1(CO)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1,,,0.0,4.0,0,GYIBVEJSJXXUKV-UHFFFAOYSA-N,,,, -NCGC00346654-10,,CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21,,-4.5238,-16.457,4.0,0,GYLDXIAOMVERTK-UHFFFAOYSA-N,29.934865,,, -NCGC00481652-01,,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,,-4.583,-12.233,4.0,0,GYQYAJJFPNQOOW-UHFFFAOYSA-N,26.121572,,, -NCGC00380798-01,,CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O,,-5.2007,36.836,3.0,0,GYSCAQFHASJXRS-UHFFFAOYSA-N,6.300027,,, -NCGC00384840-01,,C=C1C(OC(C)=O)CCC2(C)CC3(O)OC(=O)C(C)=C3CC12,,-4.933,-12.669,4.0,0,GYTSMBNRXNOQKU-UHFFFAOYSA-N,11.668077,,, -NCGC00371083-02,,CN(C)c1ccnc2sc3c(=O)n(N4CCCCCC4)cnc3c12,,,0.0,4.0,0,GYWGXEGOXODOQU-UHFFFAOYSA-N,,,, -NCGC00385329-01,,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,,,0.0,4.0,0,GYXPHGPELZUVGI-UHFFFAOYSA-N,,,, -NCGC00161703-03,,COc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12,,,0.0,4.0,0,GZGLPBNOIFLLRE-UHFFFAOYSA-N,,,, -NCGC00180255-02,,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,,-5.8469,12.107,4.0,0,GZNCPAASLBFTKY-UHFFFAOYSA-N,1.422772,,, -NCGC00485395-01,,O=[N+]([O-])c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1,,,0.0,4.0,0,GZONLGPIHCCJOI-UHFFFAOYSA-N,,,, -NCGC00384577-01,,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,,,0.0,4.0,0,GZSQKOFXMZDKPV-UHFFFAOYSA-N,,,, -NCGC00378664-01,,CCCN1CCC[C@@H](c2cccc([S+](C)(=O)[O-])c2)C1,,,0.0,4.0,0,GZVBVBMMNFIXGE-UHFFFAOYSA-N,,,, -NCGC00385315-01,,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,,-6.0469,8.821,4.0,0,GZYPWOGIYAIIPV-UHFFFAOYSA-N,0.897709,,, -NCGC00378542-02,,CCCCNC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H](N)CC,,,0.0,4.0,0,HAQIRIMIVLFYIX-UHFFFAOYSA-N,,,, -NCGC00381286-01,,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2,,-4.8351,28.0,2.4,0,HATJVFBKNDNVNS-UHFFFAOYSA-N,14.619796,,, -NCGC00095986-04,,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,,,0.0,4.0,0,HAWSQZCWOQZXHI-UHFFFAOYSA-N,,,, -NCGC00386739-01,,O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc([S+](=O)([O-])N2CCCCCC2)c1,,,0.0,4.0,0,HAYBKCHPEBZNGW-UHFFFAOYSA-N,,,, -NCGC00169844-02,,C=C1[C@@H](C2=CC(=O)OC2)CC[C@@]2(O)[C@@H]1CC1[C@H]2CC[C@@H]2C[C@@H](O[C@H]3O[C@@H](C)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](OC)[C@H]3O)CC[C@]12C,,-5.0469,30.279,2.4,0,HBAVPWHKFSXASX-UHFFFAOYSA-N,8.977087,,, -NCGC00345840-02,,CCN(CC)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1,,-5.3738,14.939,4.0,0,HBCHTLGWXPVWDF-UHFFFAOYSA-N,4.228412,,, -NCGC00378919-01,,NC(=O)[C@H]1CCS[C@@H]2C[C@]3(CCCN3C(=O)Cc3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3)C(=O)N12,,-5.5738,25.485,4.0,0,HBLHLJXFIPCEMW-UHFFFAOYSA-N,2.667948,,, -NCGC00389613-01,,Cc1nc(NC(=O)N2CCCC2C(N)=O)sc1-c1csc(C(C)(C)C)n1,,,0.0,4.0,0,HBPXWEPKNBHKAX-UHFFFAOYSA-N,,,, -NCGC00021920-04,,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,HBUBKKRHXORPQB-UHFFFAOYSA-N,,,, -MLS002707279-02,,CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,,,0.0,4.0,0,HCFSGRMEEXUOSS-UHFFFAOYSA-N,,,, -NCGC00380499-01,,CC(/C=C/[C@]1(O)[C@@]2(C)CO[C@@]1(C)C[C@@H](O)C2)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.9351,-15.53,4.0,0,HCLCMXGQPIHMSN-UHFFFAOYSA-N,11.612917,,, -NCGC00408813-01,,CN(CCc1ccc(Nc2ncc(-c3cccnc3)s2)cc1)Cc1ccccc1,,-5.0738,105.659,3.0,0,HCWMMJROAJNTCM-UHFFFAOYSA-N,8.436791,,, -NCGC00142599-03,,CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,,,0.0,4.0,0,HCXVJBMSMIARIN-UHFFFAOYSA-N,,,, -NCGC00386583-02,,O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1,,,0.0,4.0,0,HDAYFSFWIPRJSO-UHFFFAOYSA-N,,,, -NCGC00346804-02,,Cc1ccccc1C(=O)c1ccc(Nc2ccc(Br)cc2N)cc1Cl,,,0.0,4.0,0,HDCLCHNAEZNGNV-UHFFFAOYSA-N,,,, -NCGC00384583-01,,CO[C@@]12CC3[C@@H]([C@@H](O)[C@@H](OC(C)=O)C4[C@](C)(COC(C)=O)CCC[C@]34C)[C@@H](C)C1=CC(=O)O2,,-5.6351,26.287,2.4,0,HDDNZVWBRRAOGK-UHFFFAOYSA-N,2.317081,,, -NCGC00379253-01,,Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NC3CC3)n2)cc1,,,0.0,4.0,0,HDHXNZLHOQCKBG-UHFFFAOYSA-N,,,, -NCGC00389281-02,,CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21,,-4.6738,-11.684,4.0,0,HDOVUKNUBWVHOX-UHFFFAOYSA-N,21.192261,,, -NCGC00371051-01,,C(#Cc1cccc(CN2CCOCC2)c1)CCN1CCCCC1,,,0.0,4.0,0,HDRIBIYPLKZUDQ-UHFFFAOYSA-N,,,, -NCGC00370754-01,,CC[S+](=O)([O-])N(Cc1cccnc1)c1cccc(-c2ccc(C#N)cc2)c1,,-4.4238,11.042,4.0,0,HDVYXILCBYGKGU-UHFFFAOYSA-N,37.685762,,, -NCGC00381418-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5C4CC[C@@]4(C)C5C[C@@H]5OC6(CC[C@@](C)(CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O6)[C@@H](C)[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1OC1OC(CO)C(O)C(O)C1O,,-5.6475,31.386,2.4,0,HDYJIZJPCUNASC-UHFFFAOYSA-N,2.251897,,, -NCGC00346507-07,,COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1,,,0.0,4.0,0,HEAIZQNMNCHNFD-UHFFFAOYSA-N,,,, -NCGC00345834-05,,CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1,,,0.0,4.0,0,HEKAIDKUDLCBRU-UHFFFAOYSA-N,,,, -NCGC00378740-04,,CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,,,0.0,4.0,0,HEQDZPHDVAOBLN-UHFFFAOYSA-N,,,, -NCGC00387259-04,,O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1,,,0.0,4.0,0,HERLZBNILRVHQN-UHFFFAOYSA-N,,,, -NCGC00346505-02,,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,,-5.6238,11.085,4.0,0,HESCAJZNRMSMJG-UHFFFAOYSA-N,2.377811,,, -NCGC00263133-09,,C[S+](=O)([O-])c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1,,-4.6738,24.106,2.4,0,HESLKTSGTIBHJU-UHFFFAOYSA-N,21.192261,,, -NCGC00168975-03,,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O,,,0.0,4.0,0,HEYZWPRKKUGDCR-UHFFFAOYSA-N,,,, -NCGC00381017-01,,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@]2(C)CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,,-5.8469,39.627,2.2,1,HEZIERXQNQUEDU-UHFFFAOYSA-N,1.422772,,, -NCGC00384631-01,,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)[C@H]12,,-4.7351,-16.362,4.0,0,HFGSQOYIOKBQOW-UHFFFAOYSA-N,18.405232,,, -NCGC00183022-01,,CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,,,0.0,4.0,0,HFHLKKYWNAOHCI-UHFFFAOYSA-N,,,, -NCGC00384989-01,,CC(CCC1C(C(=O)O)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.733,-16.372,4.0,0,HFYDDOQMBZTGBR-UHFFFAOYSA-N,18.492656,,, -NCGC00386677-01,,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCNCC1,,,0.0,4.0,0,HGEPGGJUGUMFHT-UHFFFAOYSA-N,,,, -NCGC00387232-01,,N#Cc1cccc(-c2nc(-c3cccnc3)no2)c1,,,0.0,4.0,0,HGFXDSQLRSWUBO-UHFFFAOYSA-N,,,, -NCGC00408882-01,,c1ccc(C2(c3ccccc3)OC[C@@H]([C@H]3CCCCN3)O2)cc1,,,0.0,4.0,0,HGKAMARNFGKMLC-UHFFFAOYSA-N,,,, -NCGC00485298-01,,O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1,,,0.0,4.0,0,HGMITUYOCPPQLE-UHFFFAOYSA-N,,,, -NCGC00357426-01,,CC(=O)Nc1cccc(-c2csc(Nc3cc(C)ccn3)n2)c1,,,0.0,4.0,0,HGRHXNRVXGLWLA-UHFFFAOYSA-N,,,, -NCGC00378907-03,,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,,-5.4738,21.199,1.4,0,HGVDHZBSSITLCT-UHFFFAOYSA-N,3.358747,,, -NCGC00346484-08,,FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1,,-4.6738,-9.369,4.0,0,HGVNLRPZOWWDKD-UHFFFAOYSA-N,21.192261,,, -MLS000107414-02,,CCCCOc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1,,,0.0,4.0,0,HGWSFJFLMCAGJC-UHFFFAOYSA-N,,,, -NCGC00386366-01,,Nc1nonc1/C(=N\O)Nc1ccc(F)c(Cl)c1,,,0.0,4.0,0,HGXSLPIXNPASGZ-UHFFFAOYSA-N,,,, -NCGC00380536-01,,C[C@]12CCC[C@](C)(C(=O)O)C1CCC13CC(CO)C(CCC12)C3,,,0.0,4.0,0,HHAMKMUMKLXDFQ-UHFFFAOYSA-N,,,, -NCGC00385998-01,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)[C@H](O)[C@]2(C)O,,,0.0,4.0,0,HHDWDLBSGSYIQQ-UHFFFAOYSA-N,,,, -NCGC00346488-06,,O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,,,0.0,4.0,0,HHFBDROWDBDFBR-UHFFFAOYSA-N,,,, -NCGC00385028-01,,CC1=C2C[C@H]3O[C@@]3(C)CCC3O[C@@]3(C)C[C@@]2(O)OC1=O,,-4.5238,-19.621,4.0,0,HHGREWJPFBZWTH-UHFFFAOYSA-N,29.934865,,, -NCGC00389445-01,,CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O,,-4.6238,22.642,2.4,0,HHHKFGXWKKUNCY-UHFFFAOYSA-N,23.778108,,, -NCGC00169030-02,,C[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1O,,-4.8238,-11.685,4.0,0,HHIYFURVKQDJLD-UHFFFAOYSA-N,15.002972,,, -NCGC00385104-01,,O=C(OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1,,-4.633,30.885,2.4,0,HHSKNLJWHGXWPK-UHFFFAOYSA-N,23.280875,,, -NCGC00386223-02,,COC(=O)CCSCc1ccc(-c2onc(C)c2NC(=O)OC(C)c2ccccc2Cl)cc1,,-4.5238,16.696,4.0,0,HHVJBROTJWPHHX-UHFFFAOYSA-N,29.934865,,, -NCGC00384783-01,,CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23,,-4.5738,33.008,2.4,0,HHVLDUXNKYSRDS-UHFFFAOYSA-N,26.679476,,, -NCGC00183285-09,,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,,-4.6738,-12.144,4.0,0,HHZIURLSWUIHRB-UHFFFAOYSA-N,21.192261,,, -NCGC00385955-01,,C=CCc1ccc(OC(C)Cc2ccc(OC)c(OC)c2)c(OC)c1,,-4.583,14.567,4.0,0,HIENDSLJNWIKCF-UHFFFAOYSA-N,26.121572,,, -NCGC00485229-01,,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C,,-4.5238,17.5,4.0,0,HIHOWBSBBDRPDW-UHFFFAOYSA-N,29.934865,,, -NCGC00387818-01,,CN1C(=O)C(Cc2ccc3ccccc3c2)NC(=C2C=CC(=O)C=C2)c2cc(Cl)ccc21,,,0.0,4.0,0,HIJCSNHREFFOML-UHFFFAOYSA-N,,,, -NCGC00384849-01,,CC(=O)[C@@H]1C[C@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(CO)OC(=O)C[C@@H]12,,-4.9851,-18.762,4.0,0,HIJTUHQXWSDVSN-UHFFFAOYSA-N,10.350023,,, -NCGC00384568-01,,CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4C(=O)O,,-4.833,-14.012,4.0,0,HITLMPHPGUZLGI-UHFFFAOYSA-N,14.689239,,, -NCGC00386587-01,,CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1,,,0.0,4.0,0,HIUPRQPBWVEQJJ-UHFFFAOYSA-N,,,, -NCGC00380971-01,,CC[C@@H](O)C[C@@H]1C(C)=C[C@@H]2CCCC[C@@H]2[C@@]1(C)C(=O)O,,,0.0,4.0,0,HIVVBTLNCFFLPO-UHFFFAOYSA-N,,,, -NCGC00390587-01,,C[S+](=O)([O-])c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1,,,0.0,4.0,0,HIWVLHPKZNBSBE-UHFFFAOYSA-N,,,, -NCGC00346725-06,,CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F,,-4.7738,11.036,4.0,0,HJBWBFZLDZWPHF-UHFFFAOYSA-N,16.833612,,, -NCGC00408819-01,,C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1,,,0.0,4.0,0,HJGFPNFAFSFDNN-UHFFFAOYSA-N,,,, -NCGC00389802-01,,O=C(COc1ccc(Cl)cc1)NC1CCC(NC(=O)COc2ccc(Cl)cc2)CC1,,,0.0,4.0,0,HJGMCDHQPXTGAV-UHFFFAOYSA-N,,,, -NCGC00380426-01,,COC(=O)[C@]1(C)CCC[C@@]2(C)C(=O)CC[C@H]3C(=O)C=C(CC[C@@H]21)C3O,,,0.0,4.0,0,HJKQFAIAZHHRKW-UHFFFAOYSA-N,,,, -NCGC00386771-01,,CC(C)(Oc1ccc(-c2nc3cc(Cl)ccc3s2)cc1)C(=O)O,,-5.2238,19.253,4.0,0,HJOJVKDSEPDKSE-UHFFFAOYSA-N,5.972791,,, -NCGC00381709-04,,COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1,,-6.4738,-18.688,4.0,0,HJORMJIFDVBMOB-UHFFFAOYSA-N,0.335875,,, -NCGC00370768-04,,Cc1cccc(Oc2cnc(=O)[nH]c2)c1,,-4.5738,-14.013,4.0,0,HJQILFPVRNHTIG-UHFFFAOYSA-N,26.679476,,, -NCGC00346541-08,,COc1cc(Nc2nc3ccccc3nc2N[S+](=O)([O-])c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1,,,0.0,4.0,0,HJSSPYJVWLTYHG-UHFFFAOYSA-N,,,, -NCGC00389235-01,,COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1,,-4.5738,41.98,3.0,0,HJUAKZYKCANOOZ-UHFFFAOYSA-N,26.679476,,, -NCGC00385622-01,,C/C=C(\C)C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21,,-4.933,11.881,4.0,0,HJWMHASXOQJPMK-UHFFFAOYSA-N,11.668077,,, -NCGC00388081-01,,CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cnc(N)nc3)ccc21,,,0.0,4.0,0,HKAUEDVXIIXVGY-UHFFFAOYSA-N,,,, -NCGC00386859-01,,COC(=O)Cn1nc(-c2cccc(OC)c2)c2ccccc21,,-4.4238,13.855,4.0,0,HKESSCOHFVBZRN-UHFFFAOYSA-N,37.685762,,, -NCGC00162400-09,,CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c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c1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1,,,0.0,4.0,0,HLCDNLNLQNYZTK-UHFFFAOYSA-N,,,, -NCGC00386556-01,,CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2C#N)c1,,,0.0,4.0,0,HLKYSQGBIIIQJN-UHFFFAOYSA-N,,,, -NCGC00385262-01,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1C(=O)C[C@H]2C,,,0.0,4.0,0,HLXRWTJXGMHOFN-UHFFFAOYSA-N,,,, -NCGC00346886-09,,COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1,,,0.0,4.0,0,HLXSCTYHLQHQDJ-UHFFFAOYSA-N,,,, -MLS000114252-02,,CCOc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1,,,0.0,4.0,0,HLXSNEPAKDAYKF-UHFFFAOYSA-N,,,, -NCGC00385078-01,,C/C=C/c1ccc2oc(-c3ccc(O)c(OC)c3)c(C)c2c1,,,0.0,4.0,0,HMGCTPMQYVGXSC-UHFFFAOYSA-N,,,, -NCGC00386087-01,,C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)C2OC(/C=C/C=C/C=C(\C)C(=O)c3c(O)cc[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C,,-5.4507,30.205,2.4,0,HMSYAPGFKGSXAJ-UHFFFAOYSA-N,3.542766,,, -NCGC00485892-01,,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@@]3(O)[C@H]1C5,,,0.0,4.0,0,HMWHERQFMBEHNG-UHFFFAOYSA-N,,,, -NCGC00182989-01,,O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1,,,0.0,4.0,0,HNSCCNJWTJUGNQ-UHFFFAOYSA-N,,,, -NCGC00485175-01,,COc1ccc(NC(=O)C2C[C@H](C)CC[C@H]2C(C)C)cc1,,,0.0,4.0,0,HNSGVPAAXJJOPQ-UHFFFAOYSA-N,,,, -NCGC00381326-01,,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(C)cc(O)cc3O)C2CO1,,-4.733,34.0,2.4,0,HNVJWWBKFFDQAA-UHFFFAOYSA-N,18.492656,,, -NCGC00379144-01,,COc1ccc(NC(=O)N2CCc3c2ccc2ccccc32)cc1N1CCN(C)CC1,,-5.0738,14.195,4.0,0,HNWBOBAUHUFDES-UHFFFAOYSA-N,8.436791,,, -NCGC00386670-01,,CCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC,,-4.5238,-14.112,4.0,0,HNWPAYLOEFDTJN-UHFFFAOYSA-N,29.934865,,, -NCGC00384819-01,,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC[C@H]4O[C@@H](OC(C)(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3C2CO)ccc1O,,,0.0,4.0,0,HOBUOCPDAWXJKO-UHFFFAOYSA-N,,,, -NCGC00370890-01,,CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1,,-4.9738,56.588,2.2,1,HOCBJBNQIQQQGT-UHFFFAOYSA-N,10.621291,,, -NCGC00347879-02,,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,,-4.9351,-11.256,4.0,0,HOCKGUMMVOPFFC-UHFFFAOYSA-N,11.612917,,, -NCGC00370932-01,,Cc1c(C(=O)NCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1,,-5.0738,38.078,3.0,0,HOFGTYCLOKDAES-UHFFFAOYSA-N,8.436791,,, -NCGC00092314-06,,CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23,,,0.0,4.0,0,HOGVTUZUJGHKPL-UHFFFAOYSA-N,,,, -NCGC00380701-01,,C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]2(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@@]23OC(=O)C(COC)=C13,,-4.9851,-16.769,4.0,0,HOMCMRVLJZABGH-UHFFFAOYSA-N,10.350023,,, -NCGC00385848-01,,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32,,-4.6238,41.181,3.0,0,HONLKDDLTAZVQV-UHFFFAOYSA-N,23.778108,,, -NCGC00370739-04,,CC(CN[S+](=O)([O-])C(C)C)c1ccc(-c2ccc(C#N)cc2)cc1,,-4.3738,11.486,4.0,0,HOQAVGZLYRYHSO-UHFFFAOYSA-N,42.284121,,, -NCGC00378626-06,,O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1,,-6.8238,7.144,4.0,0,HORXBWNTEDOVKN-UHFFFAOYSA-N,0.15003,,, -NCGC00386019-01,,C/C=C(/C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C12CO,,-5.3975,18.0,4.0,0,HOYCWYFKKSOZBH-UHFFFAOYSA-N,4.004502,,, -NCGC00379000-03,,COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC,,,0.0,4.0,0,HOZUXBLMYUPGPZ-UHFFFAOYSA-N,,,, -NCGC00380842-01,,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)OC[C@H]2O[C@@H](Oc3cc(OC)c(C4OC(=O)C(C)(O)C4O)cc3CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1C1OC(=O)C(C)(O)C1O,,-5.2469,-16.47,4.0,0,HPDJFHJDZYIBCP-UHFFFAOYSA-N,5.664159,,, -NCGC00169459-03,,C=C[C@@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)CC1[C@](C)(C(=O)OC)CC[C@H](OC(C)=O)[C@]21C,,-5.7851,16.343,4.0,0,HPLALXILNGTIHC-UHFFFAOYSA-N,1.640368,,, -NCGC00387022-02,,CN(C)CCC(CSc1ccccc1)Nc1ccc([S+](=O)([O-])NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-],,,0.0,4.0,0,HPLNQCPCUACXLM-UHFFFAOYSA-N,,,, -NCGC00485407-01,,C[C@H](NC(c1cccc(C[PH](=O)O)c1)[C@H](C)O)c1ccc(Cl)c(Cl)c1,,-4.7238,20.952,4.0,0,HPOGZDHGIXGUMB-UHFFFAOYSA-N,18.887623,,, -NCGC00385898-01,,C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(C)CC(=O)O,,-4.633,29.408,2.4,0,HPQKNJHVWUWAOR-UHFFFAOYSA-N,23.280875,,, -NCGC00485859-01,,C[C@H]1CC(=O)Nc2cccc(-c3cnn(C(C)(C)C)c3)c2N1,,,0.0,4.0,0,HPSNXSAYALRMQW-UHFFFAOYSA-N,,,, -NCGC00380545-01,,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O,,-5.0351,-17.5,4.0,0,HPSWAEGGWLOOKT-UHFFFAOYSA-N,9.224468,,, -NCGC00385605-01,,CC1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,,-4.783,-13.105,4.0,0,HQEBQNGGKFIFBW-UHFFFAOYSA-N,16.481597,,, -NCGC00380470-01,,C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)[C@@H]1O,,,0.0,4.0,0,HQPSNGXRJBMMAL-UHFFFAOYSA-N,,,, -NCGC00168459-04,,COc1ccc(OC)c(-c2nnc3ccc(-c4ccc(OC)c(O[C@@H]5CCOC5)c4)nn23)c1,,-5.4238,11.272,4.0,0,HQUIEUONYYTHEW-UHFFFAOYSA-N,3.768576,,, -NCGC00389373-02,,O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ccccc12,,-5.4738,13.782,4.0,0,HQWTUOLCGKIECB-UHFFFAOYSA-N,3.358747,,, -NCGC00384610-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-6.0969,21.0,1.4,0,HRDMCVCODUFPBQ-UHFFFAOYSA-N,0.800084,,, -NCGC00381353-01,,CC1CCC2(C=O)C(CO)=CCCC2C1(C)CC(=O)O,,-4.5738,41.847,3.0,0,HRISLEUGLBNLRB-UHFFFAOYSA-N,26.679476,,, -NCGC00378942-02,,O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2,,,0.0,4.0,0,HRJWTAWVFDCTGO-UHFFFAOYSA-N,,,, -NCGC00263182-11,,Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,,,0.0,4.0,0,HRNLUBSXIHFDHP-UHFFFAOYSA-N,,,, -NCGC00385618-01,,CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](OC(C)=O)(C5[C@@H]6OC(C)=O)[C@H]([C@H](OC)C23)[C@@H]14,,,0.0,4.0,0,HRNMOJZLZGYPOJ-UHFFFAOYSA-N,,,, -NCGC00384987-01,,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,,-4.5238,40.638,3.0,0,HRUASHPCEMXOMR-UHFFFAOYSA-N,29.934865,,, -NCGC00169704-02,,O=C(O)CC(CCc1ccccc1)OC1OC(CO)C(O)C(O)C1O,,,0.0,4.0,0,HRYIDVZLDQBLFF-UHFFFAOYSA-N,,,, -NCGC00381718-02,,C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12,,,0.0,4.0,0,HRYLQFBHBWLLLL-UHFFFAOYSA-N,,,, -NCGC00179570-03,,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1,,-4.5238,34.218,2.4,0,HSHGZXNAXBPPDL-UHFFFAOYSA-N,29.934865,,, -NCGC00263934-03,,COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1,,-5.5351,16.64,4.0,0,HSUGRBWQSSZJOP-UHFFFAOYSA-N,2.917033,,, -NCGC00378779-01,,CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)O,,-4.5238,27.844,2.4,0,HSXNVULMYZGNGF-UHFFFAOYSA-N,29.934865,,, -NCGC00379204-01,,CNC(=O)COC(=O)NCCC1CCN(c2cccc(C)n2)CC1,,,0.0,4.0,0,HSYCMGWPPRTNKH-UHFFFAOYSA-N,,,, -NCGC00386394-03,,CCCCNc1ncc(-c2ccc(CN3CCOCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1,,,0.0,4.0,0,HSYSSKFCQHXOBP-UHFFFAOYSA-N,,,, -NCGC00385072-01,,COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)CC(C)C(C)C3)OCO2,,,0.0,4.0,0,HTBWBWWADZJXID-UHFFFAOYSA-N,,,, -NCGC00162046-04,,Brc1ccc([C@H]2CN3CCSC3=N2)cc1,,,0.0,4.0,0,HTHGAIADRJRJOY-UHFFFAOYSA-N,,,, -NCGC00183839-01,,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,,-4.4238,34.077,3.0,0,HTIKWNNIPGXLGM-UHFFFAOYSA-N,37.685762,,, -NCGC00390638-01,,COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1,,-4.6238,19.08,4.0,0,HTNTZPBKKCORTP-UHFFFAOYSA-N,23.778108,,, -NCGC00378619-01,,CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12,,-5.5238,13.464,4.0,0,HTOJZPHWNDZOPQ-UHFFFAOYSA-N,2.993486,,, -NCGC00370745-03,,Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc([S+](=O)([O-])Nc4onc(C)c4C)cc3)c2c1,,-5.5238,16.357,4.0,0,HTSLEZOTMYUPLU-UHFFFAOYSA-N,2.993486,,, -NCGC00386260-02,,C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,,-4.5238,-12.727,4.0,0,HTUBKQUPEREOGA-UHFFFAOYSA-N,29.934865,,, -NCGC00371137-01,,O=C(NNc1ccccc1)c1ccncc1,,,0.0,4.0,0,HUDWXDLBWRHCKO-UHFFFAOYSA-N,,,, -NCGC00386293-08,,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1,,-5.4238,29.478,1.4,0,HUFOZJXAKZVRNJ-UHFFFAOYSA-N,3.768576,,, -NCGC00380697-01,,C[C@@H]1CC2OC(=O)C3=C2C(CCC3O)[C@@]12C[C@@H](c1ccoc1)OC2=O,,,0.0,4.0,0,HUIHUOGNNSDDIV-UHFFFAOYSA-N,,,, -NCGC00346644-05,,O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1,,,0.0,4.0,0,HUNGUWOZPQBXGX-UHFFFAOYSA-N,,,, -NCGC00381157-01,,C=C(COC(=O)C(O)C(O)CN)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,,-4.783,18.666,4.0,0,HUOHZWBSCYBQDH-UHFFFAOYSA-N,16.481597,,, -NCGC00169274-03,,C=CC[C@]12C[C@@H](OC)C(=O)C(OC)=C1O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C,,-4.6851,12.935,4.0,0,HUPGTAGQEXENPN-UHFFFAOYSA-N,20.651011,,, -NCGC00380867-01,,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,,-4.7351,19.138,4.0,0,HUSISCNTLUEZCN-UHFFFAOYSA-N,18.405232,,, -NCGC00380976-01,,COC1CC/C=C(\C)C(=O)Nc2cc(O)cc(c2)CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O,,-4.8351,31.463,2.4,0,HUXWGTSMSXMDBH-UHFFFAOYSA-N,14.619796,,, -NCGC00379036-01,,c1cc(NC2CCNCC2)nc(-c2cnc3ccccn23)c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c1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.833,-11.204,4.0,0,HVSMXONXCJBJIF-UHFFFAOYSA-N,14.689239,,, -NCGC00390607-01,,COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1C[C@@H]2CN(C)C[C@@H]2C1,,-5.2738,27.0,2.4,0,HVXKQKFEHMGHSL-UHFFFAOYSA-N,5.323255,,, -NCGC00378926-01,NCGC00390231-01,Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccc(F)cc1,Cn1ncnc1[C@H]1C2=c3c(cc(F)cc3=N[C@@H]1c1ccc(F)cc1)C(=O)NN2,,-5.962,4.0,0,HWGQMRYQVZSGDQ-UHFFFAOYSA-N,42.284121,,, -NCGC00380909-01,,CC(=O)O[C@H]1C[C@@H](O)C(C)(C)C2C[C@@H](OC(C)=O)[C@@]3(C)C4=CCC(C(CO)CC(O)C5OC5(C)C)[C@]4(C)CCC3[C@]21C,,,0.0,4.0,0,HWMGIUOYPRKTIB-UHFFFAOYSA-N,,,, -NCGC00380632-01,,C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@@H](O)CC(=O)O1,,-4.4738,-17.134,4.0,0,HWMMWMJBUOCCFZ-UHFFFAOYSA-N,33.587471,,, -NCGC00379225-02,,CC(C)c1ccc(NC(=O)c2cccs2)c(-c2nc3ccccc3[nH]c2=O)c1,,,0.0,4.0,0,HWOYIOLMBQSTQS-UHFFFAOYSA-N,,,, -NCGC00370993-01,,Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1,,-5.3738,43.509,1.2,1,HWPGRFRXZNLZEX-UHFFFAOYSA-N,4.228412,,, -NCGC00385015-01,,COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccc(O)c(OC)c1,,,0.0,4.0,0,HWTKLHMQRXNNDR-UHFFFAOYSA-N,,,, -NCGC00092344-07,,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O,,-5.5738,26.0,2.4,0,HWVNEWGKWRGSRK-UHFFFAOYSA-N,2.667948,,, -NCGC00159330-04,,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,,,0.0,4.0,0,HWXIGFIVGWUZAO-UHFFFAOYSA-N,,,, -NCGC00381564-02,,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1,,-4.6238,11.239,4.0,0,HWXVIOGONBBTBY-UHFFFAOYSA-N,23.778108,,, -NCGC00384901-01,,CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)/C1=C/c1ccccc1,,-4.583,12.747,4.0,0,HXDZMNFJQNZXKW-UHFFFAOYSA-N,26.121572,,, -NCGC00263100-02,,NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1,,,0.0,4.0,0,HXHAJRMTJXHJJZ-UHFFFAOYSA-N,,,, -NCGC00347535-02,,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CCC3(C(C)(C)O)OC(=O)CC[C@]3(C)[C@H]1C2,,,0.0,4.0,0,HXJGKPQYSSUARF-UHFFFAOYSA-N,,,, -NCGC00386685-01,,CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3C[C@@H](O)CN(C)[S+](C)(=O)[O-])cc2ccccc21,,,0.0,4.0,0,HXLOHDZQBKCUCR-UHFFFAOYSA-N,,,, -NCGC00389263-01,,O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCC(O)CO)cc21,,-4.6738,14.5,4.0,0,HXMGCTFLLWPVFM-UHFFFAOYSA-N,21.192261,,, -NCGC00347526-02,,CC1=CC2/C=C(\C)CCCC(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,,,0.0,4.0,0,HXVGXVHKKDWYHZ-UHFFFAOYSA-N,,,, -NCGC00379073-05,,Cc1nc(C(=O)N2CCC[C@H]2Cc2nnc(-c3ccccc3)o2)c(-c2ccccc2F)s1,,-5.0738,16.2,4.0,0,HYBZWVLPALMACV-UHFFFAOYSA-N,8.436791,,, -NCGC00371073-01,,CCN(CC)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1,,-5.3238,9.5,4.0,0,HYHNPUGUPISSQO-UHFFFAOYSA-N,4.744356,,, -NCGC00384888-01,,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12,,-5.0351,-19.633,4.0,0,HYMAKZYMIDUXML-UHFFFAOYSA-N,9.224468,,, -NCGC00381558-06,,COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,,,0.0,4.0,0,HYNBNUYQTQIHJK-UHFFFAOYSA-N,,,, -NCGC00485897-01,,CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O,,,0.0,4.0,0,HYOGJHCDLQSAHX-UHFFFAOYSA-N,,,, -NCGC00380636-01,,CC(C)C1(OO)C=C2C(=O)CC3C(C)(C(=O)O)CCCC3(C)C2CC1,,-4.733,-17.422,4.0,0,HYPSUWFUFLJVBV-UHFFFAOYSA-N,18.492656,,, -NCGC00485082-01,,N[C@H]1Cc2ccccc2N(O)C1=O,,,0.0,4.0,0,HYTRYTZFJVVZAF-UHFFFAOYSA-N,,,, -NCGC00390558-01,,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1,,-4.3738,-8.68,4.0,0,HYWXBDQAYLPMIX-UHFFFAOYSA-N,42.284121,,, -NCGC00095709-08,,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,,-5.0238,91.386,2.1,1,HYXITZLLTYIPOF-UHFFFAOYSA-N,9.466235,,, -NCGC00346436-02,,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC,,-4.4738,30.0,2.4,0,HZASIAXCPXTISQ-UHFFFAOYSA-N,33.587471,,, -NCGC00380319-01,,CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3C12C)C(C)C,,,0.0,4.0,0,HZCZALMQVYCUGC-UHFFFAOYSA-N,,,, -NCGC00370917-01,,CCCCN1[C@@H]2CC[C@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2,,,0.0,4.0,0,HZEVDVGPBUFIAW-UHFFFAOYSA-N,,,, -NCGC00385181-01,,COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O,,-4.9507,-19.793,4.0,0,HZFQJXUVAZJXLJ-UHFFFAOYSA-N,11.203209,,, -NCGC00385320-01,,COc1cc(C(O)C(CO)Oc2ccc(CCCO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2OC)ccc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c1ccccc1)C(=O)O)c1sc2cc(F)ccc2c1Cl,,-4.6738,16.165,4.0,0,IAASQMCXDRISAV-UHFFFAOYSA-N,21.192261,,, -NCGC00387038-01,,O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl,,-4.5238,-12.694,4.0,0,IAFNAEGXTKTGHN-UHFFFAOYSA-N,29.934865,,, -NCGC00347379-02,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,,-6.0469,10.552,4.0,0,IAGSHEHQJJTLLR-UHFFFAOYSA-N,0.897709,,, -NCGC00182052-06,,O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1,,-5.2238,18.13,4.0,0,IASPBORHOMBZMY-UHFFFAOYSA-N,5.972791,,, -NCGC00385700-01,,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O,,,0.0,4.0,0,IAWGZKRQDHPFCZ-UHFFFAOYSA-N,,,, -NCGC00242481-08,NCGC00389360-01,NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1,NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)NC1CCCNC1,,0.0,4.0,0,IAYGCINLNONXHY-UHFFFAOYSA-N,,,, -NCGC00385039-01,,C=C1C(=O)OC2/C=C(\C)CC/C=C(\CO)CC(O)C12,,,0.0,4.0,0,IAYQFYAFBVYKJZ-UHFFFAOYSA-N,,,, -NCGC00386708-02,,Cn1c2ccc(NC(=O)c3ccccc3)cc2c(=O)n2nc(C(=O)O)cc12,,,0.0,4.0,0,IAZAGXDMMVWYKF-UHFFFAOYSA-N,,,, -NCGC00485650-01,,CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C,,,0.0,4.0,0,IBEDDHUHZBDXGB-UHFFFAOYSA-N,,,, -NCGC00346662-04,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,,,0.0,4.0,0,IBFYXTRXDNAPMM-UHFFFAOYSA-N,,,, -NCGC00378972-01,,O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1,,,0.0,4.0,0,IBGLGMOPHJQDJB-UHFFFAOYSA-N,,,, -NCGC00380739-01,,CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32,,-4.9851,-17.215,4.0,0,IBIPGYWNOBGEMH-UHFFFAOYSA-N,10.350023,,, -NCGC00384956-01,,C=C(C(=O)O)C1CC(O)C2(C)CCCC(=C)C2C1,,-4.5238,-12.178,4.0,0,IBJRJSQUSVUUDO-UHFFFAOYSA-N,29.934865,,, -NCGC00385893-01,,COc1ccc(C(OC2OC(CO)C(O)C(O)C2O)C(C)O)cc1,,,0.0,4.0,0,IBLFDTIZHJLTIF-UHFFFAOYSA-N,,,, -NCGC00385653-01,,CC(=O)OC12CC(C)C(OC(=O)c3ccccc3)C1/C=C(/C)C(OC(=O)c1ccccc1)CC(=O)C(C)(C)/C=C/C(C)C2=O,,,0.0,4.0,0,IBMKFRJIFFORNR-UHFFFAOYSA-N,,,, -NCGC00385639-01,,C=C(C(=O)OC)C1C(O)CC2(C)C(=O)CCC(O)(CO)C2C1O,,,0.0,4.0,0,IBNYGHYDOSWFHJ-UHFFFAOYSA-N,,,, -NCGC00263202-08,,Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1,,-5.1238,22.419,1.4,0,IBPVXAOOVUAOKJ-UHFFFAOYSA-N,7.519298,,, -NCGC00378781-01,,CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)cc1,,-5.4238,16.485,4.0,0,IBPXYDUJQWENPM-UHFFFAOYSA-N,3.768576,,, -NCGC00380187-01,,COc1cc(C2OCC3(O)C(c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23O)ccc1O,,-4.9351,-16.884,4.0,0,IBQVOWQTGYYRJP-UHFFFAOYSA-N,11.612917,,, -NCGC00485967-01,,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1,,,0.0,4.0,0,IBVRETRIDAQSEM-UHFFFAOYSA-N,,,, -NCGC00031503-02,,Oc1ccc(CNc2ccccc2F)c2cccnc12,,-4.9238,47.806,2.2,1,IBWIAHQQJVGIDZ-UHFFFAOYSA-N,11.917284,,, -NCGC00169849-02,,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(=O)/C=C/c1ccccc1,,,0.0,4.0,0,IBXDTZNDJHAVNK-UHFFFAOYSA-N,,,, -NCGC00168953-02,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-6.0469,22.0,4.0,0,IBZLICPLPYSFNZ-UHFFFAOYSA-N,0.897709,,, -NCGC00381143-01,,O=C1Nc2ccccc2C(O)(c2ccccc2)C1O,,,0.0,4.0,0,ICAOEYXCZNNQNW-UHFFFAOYSA-N,,,, -NCGC00387182-01,,O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCOCC1,,,0.0,4.0,0,ICGMZCVSHDKQTE-UHFFFAOYSA-N,,,, -NCGC00385776-01,,C/C=C(\C)C(=O)OC1C[C@@]2(COC(C)=O)O[C@H]2/C=C\[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12,,-4.6851,27.5,2.4,0,ICIIUZVGRRIKHJ-UHFFFAOYSA-N,20.651011,,, -NCGC00016066-16,,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,,-4.6738,14.0,4.0,0,ICMGLRUYEQNHPF-UHFFFAOYSA-N,21.192261,,, -NCGC00384534-01,,C=C(C)C(=O)OC1C(OC(C)=O)/C(C=O)=C\CC/C(CO)=C/C2OC(=O)C(=C)C21,,,0.0,4.0,0,ICSRGCDFFKMLJW-UHFFFAOYSA-N,,,, -NCGC00378688-01,,CCOC(=O)C1=Cc2ccc(C(F)(F)C(F)(F)F)cc2N=C(N)C1,,-4.4238,27.5,4.0,0,ICZPANLPYRTVSF-UHFFFAOYSA-N,37.685762,,, -NCGC00183855-01,,O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl,,,0.0,4.0,0,IDKAXRLETRCXKS-UHFFFAOYSA-N,,,, -NCGC00380427-01,,C=CC(C)(C)C12Nc3c(ccc4c3OC(C)(C)C=C4)C1(O)CC1C(=O)N3CCCC3C(=O)N12,,-4.9351,50.724,2.2,1,IDMNDTVGFAYTCQ-UHFFFAOYSA-N,11.612917,,, -NCGC00385080-02,,CC1=CC(=O)CC(C)(C)C1/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O,,-4.9351,13.005,4.0,0,IDPRQTHSAHGSDW-UHFFFAOYSA-N,11.612917,,, -NCGC00169988-02,,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1,,,0.0,4.0,0,IDQVFXZQPGAVAM-UHFFFAOYSA-N,,,, -NCGC00347541-02,,CC1(CO)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,,-5.1469,21.082,4.0,0,IDUNGWJLADYQNW-UHFFFAOYSA-N,7.130754,,, -NCGC00386642-01,,C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(C)c(F)c1,,,0.0,4.0,0,IEAKXXNRGSLYTQ-UHFFFAOYSA-N,,,, -NCGC00385503-01,,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,,-4.8851,-16.279,4.0,0,IEBFEMIXXHIISM-UHFFFAOYSA-N,13.029907,,, -NCGC00485232-01,,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,,-5.5238,26.113,4.0,0,IECPWNUMDGFDKC-UHFFFAOYSA-N,2.993486,,, -NCGC00386853-05,,Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1,,,0.0,4.0,0,IEKSMUSSYJUQMY-UHFFFAOYSA-N,,,, -NCGC00386238-02,,N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F,,-4.5238,17.115,4.0,0,IENZFHBNCRQMNP-UHFFFAOYSA-N,29.934865,,, -NCGC00390764-01,,Cc1ccc(C(=O)Nc2noc3ccccc23)cc1,,,0.0,4.0,0,IEPCQLHHUYRTEY-UHFFFAOYSA-N,,,, -NCGC00385281-01,,CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]3CC(C)(C)C(=O)[C@]3(OC(C)=O)C[C@@]12C,,-5.9507,8.538,4.0,0,IEQTVHJLWRGNIY-UHFFFAOYSA-N,1.120321,,, -NCGC00380639-01,,CC(=O)OC1CC2(C)C3=CCC4(C)C5C(O)C(O)C(C(C)C)C5(C)CCC4(C)C3CCC2C(C)(C)C1OC1OC(CO)C(O)C(O)C1O,,-5.0507,-12.706,4.0,0,IFFDZLRWLNUFOX-UHFFFAOYSA-N,8.899025,,, -NCGC00387088-01,,CCN(CCNC(=O)Nc1ccccc1Br)c1cccc(C)c1,,,0.0,4.0,0,IFJYEGJUQIBBQV-UHFFFAOYSA-N,,,, -NCGC00379251-01,,O=C(NCc1ccccc1)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)c(=S)[nH]c2c1,,,0.0,4.0,0,IFNVTSPDMUUAFY-UHFFFAOYSA-N,,,, -NCGC00485115-01,,C=Cc1cc2oc(-c3ccc(O)c(F)c3)nc2cc1O,,,0.0,4.0,0,IFNYXNZQHBMANU-UHFFFAOYSA-N,,,, -NCGC00346674-05,,CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,,,0.0,4.0,0,IFRGXKKQHBVPCQ-UHFFFAOYSA-N,,,, -NCGC00387211-01,,CCCc1cc(C)n(C)c(=O)c1CN(C)C(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C,,-5.2238,12.532,4.0,0,IFSQHIRDVVFJSQ-UHFFFAOYSA-N,5.972791,,, -NCGC00263936-02,,O=C(O[C@H]1CN2CCC1CC2)C1NCc2ccccc2[C@@H]1c1ccccc1,,-4.5738,20.0,4.0,0,IGCKSKSSHBPKHO-UHFFFAOYSA-N,26.679476,,, -NCGC00387230-01,,Nc1c(-c2ccccc2)nc(Cl)c2c([O-])n[nH]c(=O)c12,,-5.1238,13.505,4.0,0,IGEUYSJHQQCEFP-UHFFFAOYSA-M,7.519298,,, -NCGC00345843-02,,Cc1ccn(-c2ccc(-c3ncco3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1,,-4.5238,35.349,3.0,0,IGFSMGCBFTXTJK-UHFFFAOYSA-N,29.934865,,, -NCGC00390649-01,,O=C1Nc2nc(-c3c(O)cccc3OCC3CC3)cc([C@@H]3CCCNC3)c2CO1,,,0.0,4.0,0,IGJVFGZEWDGDOO-UHFFFAOYSA-N,,,, -NCGC00371150-04,,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1,,,0.0,4.0,0,IGRCWJPBLWGNPX-UHFFFAOYSA-N,,,, -NCGC00378620-04,,CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F,,-5.1738,38.83,3.0,0,IGUBBWJDMLCRIK-UHFFFAOYSA-N,6.701581,,, -NCGC00381132-01,,C/C=C(\C)C(=O)OCC1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O,,-5.1007,40.179,3.0,0,IHDCTQODJUDCDH-UHFFFAOYSA-N,7.931265,,, -NCGC00385386-01,,CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CCC4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C,,-5.7007,18.5,4.0,0,IHEJMZHKJYHVFF-UHFFFAOYSA-N,1.992244,,, -NCGC00485020-01,,CNc1nc(Cc2ccccc2)nc2c1CCNC[C@@H]2C,,,0.0,4.0,0,IHHALLDEDARSAL-UHFFFAOYSA-N,,,, -NCGC00389274-02,,Cc1cc(C)c2c(c1)C(N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2CC1CCC(C(=O)O)CC1,,-4.6238,10.069,4.0,0,IHIUGIVXARLYHP-UHFFFAOYSA-N,23.778108,,, -NCGC00389568-01,,O[C@@H](COc1cccc2ncccc12)CN1CCN([C@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1,,-4.9738,13.423,4.0,0,IHOVFYSQUDPMCN-UHFFFAOYSA-N,10.621291,,, -NCGC00384887-01,,O=C(O)C(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,,-4.9351,-17.914,4.0,0,IHWHGPUDYPIVLL-UHFFFAOYSA-N,11.612917,,, -NCGC00387162-01,,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1,,,0.0,4.0,0,IIBSHMFXVWTQSJ-UHFFFAOYSA-N,,,, -NCGC00386377-01,,O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O,,,0.0,4.0,0,IIDJRNMFWXDHID-UHFFFAOYSA-N,,,, -NCGC00179909-03,,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,,,0.0,4.0,0,IIIOQVDDEWZCEQ-UHFFFAOYSA-N,,,, -NCGC00385668-01,,COc1cc(O)cc(/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1,,,0.0,4.0,0,IIISUZGWBIPYEJ-UHFFFAOYSA-N,,,, -NCGC00347955-04,,Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12,,-5.4738,21.5,4.0,0,IIJDFXNUWZTHIM-UHFFFAOYSA-N,3.358747,,, -NCGC00380281-01,,COC(=O)[C@]12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)c(O)c12,,-5.033,43.645,2.2,1,IIJLVJMZYPZQLW-UHFFFAOYSA-N,9.268283,,, -NCGC00380893-01,,CC(C)c1ccc(CO)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,IILRAPUPZQMHJL-UHFFFAOYSA-N,,,, -NCGC00351432-08,,O=C(NCCO)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,,-4.4238,15.5,4.0,0,IIQUYGWWHIHOCF-UHFFFAOYSA-N,37.685762,,, -NCGC00485957-01,,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-],,-4.8238,27.854,2.4,0,IIUMCNJTGSMNRO-UHFFFAOYSA-L,15.002972,,, -NCGC00386417-02,,C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21,,,0.0,4.0,0,IIXWYSCJSQVBQM-UHFFFAOYSA-N,,,, -NCGC00179899-02,,C=C1[C@H]2CC[C@H](C(=O)O)[C@@]23CC[C@H](C3)C1(C)C,,,0.0,4.0,0,IJGMVUXEZUEDJR-UHFFFAOYSA-N,,,, -NCGC00387486-01,,O=C(O)c1ccc([S+](=O)([O-])N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1,,-5.1238,11.812,4.0,0,IJGQFZYYEHCCIZ-UHFFFAOYSA-N,7.519298,,, -NCGC00015831-07,,CN(C)CCC(c1ccccc1)c1ccccn1,,,0.0,4.0,0,IJHNSHDBIRRJRN-UHFFFAOYSA-N,,,, -NCGC00380442-01,,C=C1C2(C)CC3C(C)(O)C4=CC(=O)OC(C)(C)C4=CCC3(C)C13C(=O)OC(C)C3(O)C2=O,,-6.1351,85.557,1.1,1,IJLFVBWYDPGYDN-UHFFFAOYSA-N,0.732726,,, -NCGC00179869-02,,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,,,0.0,4.0,0,IJOCZMKYIFYFQK-UHFFFAOYSA-N,,,, -NCGC00387473-03,,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2,,-5.0238,20.5,2.4,0,IJYPHMXWKKKHGT-UHFFFAOYSA-N,9.466235,,, -NCGC00385962-01,,CC1C/C=C/C=C\CCCCC(O)C/C=C/C(=O)O1,,,0.0,4.0,0,IKJZVOVTPXBUBG-UHFFFAOYSA-N,,,, -NCGC00386649-02,,Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1,,-4.4238,15.0,4.0,0,IKLGYJACVCXYIL-UHFFFAOYSA-N,37.685762,,, -NCGC00386106-01,,C[C@@H]1CCC/C=C/[C@H]2CC(=O)C[C@@H]2[C@@H](O)/C=C/C(=O)O1,,-4.4238,29.5,2.4,0,IKUWMGOXYQGWPC-UHFFFAOYSA-N,37.685762,,, -NCGC00385992-01,,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C,,-8.283,-13.0,4.0,0,ILAQTUNYLVMXNW-UHFFFAOYSA-N,0.005212,,, -NCGC00371120-06,,Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1,,,0.0,4.0,0,ILAYIAGXTHKHNT-UHFFFAOYSA-N,,,, -NCGC00263099-05,,COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC,,,0.0,4.0,0,ILBRKJBKDGCSCB-UHFFFAOYSA-N,,,, -NCGC00384808-01,,CCC(C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C,,,0.0,4.0,0,ILMVSYUTBLQVNQ-UHFFFAOYSA-N,,,, -NCGC00385171-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@H]8OC[C@](O)(CO)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,,-6.3475,21.5,1.4,0,ILPITJPUOQEFBC-UHFFFAOYSA-N,0.449312,,, -NCGC00169145-03,,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,,-4.5738,-15.853,4.0,0,ILRCGYURZSFMEG-UHFFFAOYSA-N,26.679476,,, -NCGC00384895-01,,C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1/C=C/C(=C\C(=O)O)C(=O)O,,-4.633,-11.257,4.0,0,IMDVHFGRDJPERC-UHFFFAOYSA-N,23.280875,,, -NCGC00380549-01,,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,,,0.0,4.0,0,IMIAGCONYJPMDY-UHFFFAOYSA-N,,,, -NCGC00385625-01,,CC1(C)C[C@@H]2[C@H](C1)[C@@]1(C)C[C@]13C(O)OC[C@]3(O)[C@H]2O,,,0.0,4.0,0,IMIDESUUTYMESJ-UHFFFAOYSA-N,,,, -NCGC00163620-03,,CC1(C)CCC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12,,,0.0,4.0,0,IMKJGXCIJJXALX-UHFFFAOYSA-N,,,, -NCGC00370942-04,,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1,,,0.0,4.0,0,IMUKUMUNZJILCG-UHFFFAOYSA-N,,,, -NCGC00380438-01,,CC1=CC(=O)C2(OC3OC(C)C(O)C(OC(=O)/C=C/c4ccccc4)C3O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,,-4.9007,16.286,4.0,0,IMVOEOLJLDDJRP-UHFFFAOYSA-N,12.570207,,, -NCGC00356070-01,,O=C(/C=C/N1C[C@@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O,,-4.5238,25.676,2.4,0,INAICWLVUAKEPB-UHFFFAOYSA-N,29.934865,,, -NCGC00345024-01,,O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2,,-4.8238,34.0,2.2,1,INJUVNWOFHYUIN-UHFFFAOYSA-N,15.002972,,, -NCGC00347778-02,,CC1=C(C)C(=O)OC(C(C)C2C(O)CC3C4C5OC5C5(O)CC(OC6OC(CO)C(O)C(O)C6O)CC(O)C5(C)C4CCC32C)C1,,,0.0,4.0,0,INOKSQLHQGQUNF-UHFFFAOYSA-N,,,, -NCGC00385741-01,,COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1,,-4.783,-14.909,4.0,0,INSAQPSCUXYJAY-UHFFFAOYSA-N,16.481597,,, -NCGC00165833-13,,Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,,,0.0,4.0,0,INVTYAOGFAGBOE-UHFFFAOYSA-N,,,, -NCGC00161641-05,,COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O,,,0.0,4.0,0,INYYVPJSBIVGPH-UHFFFAOYSA-N,,,, -NCGC00385924-01,,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@]12C,,,0.0,4.0,0,IOGFBFUSBVLQMS-UHFFFAOYSA-N,,,, -NCGC00169916-02,,CC(C)=C1CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CCC13,,-4.3738,-11.927,4.0,0,IOYVXXQKVQKQIG-UHFFFAOYSA-N,42.284121,,, -NCGC00378704-01,,COc1cc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c(OC)c1,,,0.0,4.0,0,IPEMCIBPDYCJLO-UHFFFAOYSA-N,,,, -NCGC00390742-01,,O=c1[nH]ccc2cc(OC3CCNCC3)ccc12,,,0.0,4.0,0,IPEXHQGMTHOKQV-UHFFFAOYSA-N,,,, -NCGC00380578-01,,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,,-4.9351,-14.92,4.0,0,IPEXIFXOBNTVCE-UHFFFAOYSA-N,11.612917,,, -NCGC00274070-02,,CCCC(N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,,,0.0,4.0,0,IPVQLZZIHOAWMC-UHFFFAOYSA-N,,,, -NCGC00389219-02,,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,,,0.0,4.0,0,IQADUMSPOQKAAO-UHFFFAOYSA-N,,,, -NCGC00179938-02,,C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(C=CC(=O)OC5(C)C)CC[C@]32C)[C@H](O)[C@@]1(C)OC4=O,,-4.9351,31.278,3.0,0,IQBUQLYYAHHCGX-UHFFFAOYSA-N,11.612917,,, -NCGC00344622-10,,CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O,,-5.0738,25.0,2.4,0,IQCKJUKAQJINMK-UHFFFAOYSA-N,8.436791,,, -NCGC00381398-01,,CCC(C)/C=C(C)/C=C/C(=O)C1CCC(O)C(C)(O)C1=O,,-4.6238,41.092,3.0,0,IQMHGMRMXUDZDY-UHFFFAOYSA-N,23.778108,,, -NCGC00380403-01,,CC(=O)N1c2ccccc2C2(O)CC3C(=O)NC(CC(C)C)C(=O)N3C12,,-4.733,-12.079,4.0,0,IQSAULADRNRYOT-UHFFFAOYSA-N,18.492656,,, -NCGC00386619-01,,CCOCCn1nc(CC)c2nc(N3CCC(C(=O)O)CC3)nc(Nc3cc(C)ccn3)c21,,,0.0,4.0,0,IQZQWPRZFLHJFI-UHFFFAOYSA-N,,,, -NCGC00380481-01,,C[C@@]12CC3([S+](=O)([O-])O)OC(O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.6851,-11.703,4.0,0,IRBLIRNSGBXQFB-UHFFFAOYSA-N,20.651011,,, -NCGC00371127-01,,O=C(O)c1cc(I)ccc1NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1,,-5.4738,26.981,1.4,0,IRDIXDXDSUBHIU-UHFFFAOYSA-N,3.358747,,, -NCGC00402264-02,,Cc1ccc([S+](=O)([O-])Nc2ccccc2N2CCCCC2)s1,,,0.0,4.0,0,IRGYSXZCDAWOOC-UHFFFAOYSA-N,,,, -NCGC00380135-02,,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,,-4.5238,-13.864,4.0,0,IRPFOXRBPHCCTG-UHFFFAOYSA-N,29.934865,,, -NCGC00402349-02,,CCOC(=O)c1cccc(CNc2ccc(N(C)C(=O)Nc3ccccc3)cc2)c1,,-4.6238,74.71,2.2,1,IRROUJPHZPIWBN-UHFFFAOYSA-N,23.778108,,, -NCGC00380349-01,,CC(=O)OC1C(C)C2C(OC3OC(CO)C(O)C(O)C3O)OC=C(C(=O)O)C2C1OC(=O)c1ccccc1,,-5.0351,-14.857,4.0,0,IRSUXHBCTWMHAK-UHFFFAOYSA-N,9.224468,,, -NCGC00389715-01,,Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1,,-5.2738,26.937,2.4,0,IRTDIKMSKMREGO-UHFFFAOYSA-N,5.323255,,, -NCGC00380845-01,,CC(=O)OCC1OC(O[C@H]2CC[C@]34C[C@]35CC(O)[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)C(O)C[C@@]3(C)C5CC[C@H]4C2(C)C)C(O)C(O)C1OC1OCC(O)C(O)C1O,,,0.0,4.0,0,IRXIEUDBDWXTTL-UHFFFAOYSA-N,,,, -NCGC00485052-01,,COc1ccccc1NC(=O)Nc1ccc2ccccc2c1,,,0.0,4.0,0,ISADADAHPHHLEM-UHFFFAOYSA-N,,,, -NCGC00182996-01,,CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1,,,0.0,4.0,0,ISCHOARKJADAKJ-UHFFFAOYSA-N,,,, -NCGC00386573-01,,Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(C#Cc4cccnc4)ccc3ncc21,,-4.8851,-12.344,4.0,0,ISHNPDWTQUXPSY-UHFFFAOYSA-N,13.029907,,, -NCGC00485891-01,,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,,,0.0,4.0,0,ISHXLNHNDMZNMC-UHFFFAOYSA-N,,,, -NCGC00485971-01,,CC(O)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,,,0.0,4.0,0,ISJVOEOJQLKSJU-UHFFFAOYSA-N,,,, -NCGC00371100-01,,Cc1cn2c(N)c(Cl)cc(C(=O)NCC3CCN(CC(C)C)CC3)c2n1,,,0.0,4.0,0,ISKHMDNIWXPUGR-UHFFFAOYSA-N,,,, -NCGC00380818-01,,COC1=CC(=O)C=C(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,,,0.0,4.0,0,ISLYVROQSJYFAZ-UHFFFAOYSA-N,,,, -NCGC00380387-01,,O=C(O)Cc1cn(C2OCC(O)C(O)C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12,,-4.7351,-18.15,4.0,0,ISMUGWMKUVABAZ-UHFFFAOYSA-N,18.405232,,, -NCGC00381160-01,,COc1cc(O)c2c(c1)C1(OC2=O)C(C)=CC(=O)C1O,,-4.6738,-16.715,4.0,0,ISNKGHIHBITAEG-UHFFFAOYSA-N,21.192261,,, -NCGC00389508-02,,O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1,,,0.0,4.0,0,ISOCDPQFIXDIMS-UHFFFAOYSA-N,,,, -NCGC00386431-02,,CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1,,-4.3738,-12.52,4.0,0,ISPBCAXOSOLFME-UHFFFAOYSA-N,42.284121,,, -NCGC00384793-01,,C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,ISQUNAAALVXWGI-UHFFFAOYSA-N,,,, -NCGC00381003-01,,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,ISTWCKNDZOSMPU-UHFFFAOYSA-N,,,, -NCGC00385470-01,,CC(=O)/C=C/C1(O)C(C)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,,,0.0,4.0,0,ISXANBIHUVHPID-UHFFFAOYSA-N,,,, -NCGC00378809-01,,CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2,,,0.0,4.0,0,ITACCRHKSPSKKL-UHFFFAOYSA-N,,,, -NCGC00378893-04,,O=[S+]([O-])(NC1CCNCC1)c1cc([S+](=O)([O-])c2ccccc2)ccc1C(F)(F)F,,,0.0,4.0,0,ITBGJNVZJBVPLJ-UHFFFAOYSA-N,,,, -NCGC00381434-01,,C/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@@H](c1ccc(O)c(OC)c1)O2,,-4.733,-20.789,4.0,0,ITDOFWOJEDZPCF-UHFFFAOYSA-N,18.492656,,, -NCGC00182995-01,,CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1,,-4.4238,15.153,4.0,0,ITIONVBQFUNVJV-UHFFFAOYSA-N,37.685762,,, -NCGC00180567-02,,CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C1COC(=O)[C@@]12O,,-4.4238,14.159,4.0,0,ITJIJDWFGMAIKB-UHFFFAOYSA-N,37.685762,,, -NCGC00168912-02,,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,,-5.2969,17.428,4.0,0,ITKDSJDYFJAVTJ-UHFFFAOYSA-N,5.048187,,, -NCGC00380560-01,,CC1(C)OC(=O)CC(O)C2(C)C1CC(=O)C1(C)C2C(O)CC2(C)C(c3ccoc3)OC(=O)C3OC321,,-4.7351,27.612,2.4,0,ITMCBHIQGZAEPX-UHFFFAOYSA-N,18.405232,,, -NCGC00263144-11,,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,,-5.2738,16.721,4.0,0,ITTRLTNMFYIYPA-UHFFFAOYSA-N,5.323255,,, -NCGC00091109-04,,COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O,,-4.5238,65.305,3.0,0,ITVGXXMINPYUHD-UHFFFAOYSA-N,29.934865,,, -NCGC00370940-01,,Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOC[C@H]2C(=O)N2CCC(CC(=O)O)CC2)cc1,,,0.0,4.0,0,ITXAAOWFOURIHK-UHFFFAOYSA-N,,,, -NCGC00380546-01,,CC12CCC(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)CC1CCC1C2CCC2(C)/C(=C3/COC(=O)C3)CCC12O,,-5.2007,-14.771,4.0,0,ITXARCZXQRQZRW-UHFFFAOYSA-N,6.300027,,, -NCGC00385413-01,NCGC00385745-01,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@]5(O)C4CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O,-5.2007,39.327,3.0,0,ITYAEKHTQKSNBZ-UHFFFAOYSA-N,6.300027,,, -NCGC00384528-01,,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,,-5.0007,13.457,4.0,0,IUCHKMAZAWJNBJ-UHFFFAOYSA-N,9.984871,,, -NCGC00389341-01,,CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO)CO1,,,0.0,4.0,0,IUDBVFIQSSOIDB-UHFFFAOYSA-N,,,, -NCGC00386925-01,,COc1ccc2nc(-c3cc(OC)c(OC)c(OC)c3)cc(C(=O)NCC(=O)Nc3ccc(C(C)=O)cc3)c2c1,,,0.0,4.0,0,IUJSMHZKOZBYOW-UHFFFAOYSA-N,,,, -NCGC00378989-01,,Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1,,-4.9738,9.509,4.0,0,IUVSEUFHPNITEQ-UHFFFAOYSA-N,10.621291,,, -NCGC00169258-03,,C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,,-4.9851,-12.319,4.0,0,IUXOFSAPFXGQID-UHFFFAOYSA-N,10.350023,,, -NCGC00168868-02,,CC(=O)O[C@H]1[C@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,IUXQFJTWMSIYNY-UHFFFAOYSA-N,,,, -NCGC00023423-06,,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O,,-4.5238,31.118,2.4,0,IVBHGBMCVLDMKU-UHFFFAOYSA-N,29.934865,,, -NCGC00387841-01,,Cc1ncc(Cl)cc1NCc1ccc(C(=O)NC(CC2CCCC2)C(=O)NC2CC2)s1,,,0.0,4.0,0,IVDUVEGCMXCMSO-UHFFFAOYSA-N,,,, -NCGC00380856-01,,Cc1c(O)cc2c(c1O)COC1(O)CCCOC21,,-4.6238,15.17,4.0,0,IVGBZDPNMAOBQK-UHFFFAOYSA-N,23.778108,,, -NCGC00380765-01,,COC1CC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)O)CCC43O)C2)OC(C)C1OC1OC(C)C(OC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(OC)C1O,,-5.7469,31.5,1.2,1,IVGOREXWBRGMRG-UHFFFAOYSA-N,1.791164,,, -NCGC00485221-01,,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O,,,0.0,4.0,0,IVOMOUWHDPKRLL-UHFFFAOYSA-N,,,, -NCGC00384167-07,,Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1,,,0.0,4.0,0,IVRXNBXKWIJUQB-UHFFFAOYSA-N,,,, -NCGC00389324-01,,Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)ccc2[nH]1,,,0.0,4.0,0,IVTVGDXNLFLDRM-UHFFFAOYSA-N,,,, -NCGC00380501-01,,CC1=C(COC2OC(CO)C(O)C(O)C2O)C(C(CO)C(=O)O)CC1,,-4.583,-19.352,4.0,0,IVUFRBWVXKXZMM-UHFFFAOYSA-N,26.121572,,, -NCGC00263197-03,,CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1,,,0.0,4.0,0,IVUGBSGLHRJSSP-UHFFFAOYSA-N,,,, -NCGC00263094-06,,Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1,,,0.0,4.0,0,IVUGFMLRJOCGAS-UHFFFAOYSA-N,,,, -NCGC00380892-01,,COC(=O)C1=COC(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12,,-4.6851,21.64,4.0,0,IVYAOUHUAWZJDB-UHFFFAOYSA-N,20.651011,,, -NCGC00168819-02,,CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(O)cccc1C(=O)O,,,0.0,4.0,0,IVYXJYNRIKSGRV-UHFFFAOYSA-N,,,, -NCGC00381359-01,,O=C(O)C(Cc1ccccc1)NC(=O)C1CCCN1,,-4.4238,21.0,2.4,0,IWIANZLCJVYEFX-UHFFFAOYSA-N,37.685762,,, -NCGC00385705-01,,CCC(C)C(=O)O[C@H]1[C@H](O)[C@@]2(COC(C)=O)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O,,-5.3969,16.468,4.0,0,IWLKKMZNFBKYCF-UHFFFAOYSA-N,4.009917,,, -NCGC00346807-04,,COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C,,-5.6738,15.753,4.0,0,IWMCPJZTADUIFX-UHFFFAOYSA-N,2.119226,,, -NCGC00385862-01,,CC(C)C1=CC2C(CC[C@]2(C)O)[C@](C)(O)CC1,,,0.0,4.0,0,IWQURBSTAIRNAE-UHFFFAOYSA-N,,,, -NCGC00379008-02,,C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,,,0.0,4.0,0,IWXUVYOOUMLUTQ-UHFFFAOYSA-N,,,, -NCGC00389507-02,,Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2cc(F)ccc2C#N)c1=O,,,0.0,4.0,0,IWYJYHUNXVAVAA-UHFFFAOYSA-N,,,, -NCGC00016060-08,,C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O,,,0.0,4.0,0,IXFPJGBNCFXKPI-UHFFFAOYSA-N,,,, -NCGC00263903-02,,CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O,,,0.0,4.0,0,IXHBTMCLRNMKHZ-UHFFFAOYSA-N,,,, -NCGC00371141-08,,O=C(Nc1ccc([S+](=O)([O-])Nc2ccccc2Cl)c(Cl)c1)c1ccccn1,,,0.0,4.0,0,IXHCGJXBIHHIEF-UHFFFAOYSA-N,,,, -NCGC00380418-01,,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,,,0.0,4.0,0,IXIMDUAPYHOVHL-UHFFFAOYSA-N,,,, -NCGC00386898-01,,O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc2ccccc2c1,,,0.0,4.0,0,IXLLRNNFUYEADZ-UHFFFAOYSA-N,,,, -NCGC00380972-01,,CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@]34C[C@@H]5[C@@]6(C)CCCC(C)(C)C6CC[C@@]5(C)N(c5ccccc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c1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3,,,0.0,4.0,0,IXRKDGGGFFCRIR-UHFFFAOYSA-N,,,, -NCGC00179890-03,,CCC1CN2CCC3(C(=O)Nc4cccc(O)c43)C2CC1/C(=C/OC)C(=O)OC,,,0.0,4.0,0,IXWWTVSMMIIIFZ-UHFFFAOYSA-N,,,, -NCGC00483076-02,,CC[C@H]1OC(=O)[C@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C,,-5.6738,15.733,4.0,0,IXXFZUPTQVDPPK-UHFFFAOYSA-N,2.119226,,, -NCGC00347936-06,,O=C(Nc1cccc(Br)c1)c1cccc([S+](=O)([O-])N2CCCCCC2)c1,,,0.0,4.0,0,IYAYHZZWYNXHEQ-UHFFFAOYSA-N,,,, -NCGC00347723-02,,C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc(OC)c(OC)c3)O[C@]2(OC)CC1=O,,-4.533,10.14,4.0,0,IYGFCSHMPLAHTK-UHFFFAOYSA-N,29.308885,,, -NCGC00015169-03,NCGC00017385-06,CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3,,-9.8775,4.0,0,IYGYMKDQCDOMRE-UHFFFAOYSA-N,26.121572,,, -NCGC00381279-01,,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1,,,0.0,4.0,0,IYIIGIDPFTYYCU-UHFFFAOYSA-N,,,, -NCGC00385357-01,,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,,-5.2969,53.982,2.2,1,IYNDOZSSMGPGFK-UHFFFAOYSA-N,5.048187,,, -NCGC00346940-02,,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1,,,0.0,4.0,0,IYNDTACKOAXKBJ-UHFFFAOYSA-N,,,, -NCGC00385358-01,,C/C=C(\C)C1C(C)=CC2CCC(O[S+](=O)([O-])O)C(C)C2C1/C=C/C=C/C(=O)O,,-4.8851,35.914,2.4,0,IYRMAAQKPZZPSB-UHFFFAOYSA-N,13.029907,,, -NCGC00380465-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,,-5.1507,15.142,4.0,0,IYTSQVVPSDQONH-UHFFFAOYSA-N,7.068747,,, -NCGC00346875-03,,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)[S+](=O)([O-])c1ccc(Cl)cc1,,-5.5738,15.5,4.0,0,IZAOBRWCUGOKNH-UHFFFAOYSA-N,2.667948,,, -NCGC00385752-02,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C,,,0.0,4.0,0,IZODPOCIKVLNIL-UHFFFAOYSA-N,,,, -NCGC00380603-02,,CC(O)/C=C/C1OC(=O)CC1Nc1ccc(C(=O)O)cc1,,-4.6738,53.76,2.2,1,IZSWILLJDXDGDJ-UHFFFAOYSA-N,21.192261,,, -NCGC00387224-01,,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3,,,0.0,4.0,0,JACAAXNEHGBPOQ-UHFFFAOYSA-N,,,, -NCGC00381090-01,,CC(=O)c1c(C)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.833,-15.405,4.0,0,JAFYVMQCMOZABG-UHFFFAOYSA-N,14.689239,,, -NCGC00380152-01,,COC(=O)/C=C/C=C/C(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12,,-5.6851,10.5,4.0,0,JAGNFEYYASZAOT-UHFFFAOYSA-N,2.065101,,, -NCGC00385424-01,,COc1cc(C(=O)OC[C@H]2O[C@@H](OC(C)(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,,,0.0,4.0,0,JARGQHMSRBODMU-UHFFFAOYSA-N,,,, -NCGC00347876-02,,C=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CO)C(=O)C(=O)O,,-4.633,17.0,4.0,0,JATLKGIQGCADFB-UHFFFAOYSA-N,23.280875,,, -NCGC00390381-01,,O=C(NCCCc1ccccc1)C1CCC(CN[S+](=O)([O-])c2cccc3nsnc23)CC1,,,0.0,4.0,0,JATMJZVLQPBQPM-UHFFFAOYSA-N,,,, -NCGC00385049-01,,C/C1=C\CC[C@]2(C)O[C@@H]2[C@H](O)[C@H](C(C)C)[C@H](OC(=O)/C=C/c2ccccc2)C1,,,0.0,4.0,0,JBAYXBWJNDAHDZ-UHFFFAOYSA-N,,,, -NCGC00371077-02,,Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1,,-4.5738,21.032,4.0,0,JBDGDEWWOUBZPM-UHFFFAOYSA-N,26.679476,,, -NCGC00347391-02,,C/C=C1/CN2CC[C@]34C(=Nc5ccc(OC)cc53)C2C[C@@H]1C4(CO)C(=O)OC,,-4.833,-11.522,4.0,0,JBFBTBFJYNNYPW-UHFFFAOYSA-N,14.689239,,, -NCGC00381419-01,,COC(=O)C(CC1(OC(=O)C(C)C)c2ccccc2N2C(=O)C(C)(C)N(O)C21)n1cnc2ccccc2c1=O,,,0.0,4.0,0,JBGBTPGEYVDMRV-UHFFFAOYSA-N,,,, -NCGC00378589-01,,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1,,-4.5238,21.5,4.0,0,JBPUGFODGPKTDW-UHFFFAOYSA-N,29.934865,,, -NCGC00484086-01,,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1,,-4.4738,34.157,2.4,0,JBSAZVIMJUOBNB-UHFFFAOYSA-N,33.587471,,, -NCGC00169908-02,,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(OC)c1,,-5.9507,19.543,1.4,0,JBSTZXRMJYWRCO-UHFFFAOYSA-N,1.120321,,, -NCGC00386295-01,,O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CC(F)(F)C1,,,0.0,4.0,0,JCHAWRDHMUSLMM-UHFFFAOYSA-N,,,, -NCGC00385739-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C(=O)O)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.2469,41.166,3.0,0,JCHUCLMYSKXMOY-UHFFFAOYSA-N,5.664159,,, -NCGC00345798-06,,CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21,,,0.0,4.0,0,JCINBYQJBYJGDM-UHFFFAOYSA-N,,,, -NCGC00351479-01,NCGC00389198-01,O=C([C@@H](Cc1cccc(C(F)(F)F)c1)N[S+](=O)([O-])c1cc(F)c2c(c1)CCNC2)N1CCCC1,O=C(C(Cc1cccc(C(F)(F)F)c1)N[S+](=O)([O-])c1cc(F)c2c(c1)CCNC2)N1CCCC1,,8.843,4.0,0,JCKGSPAAPQRPBW-UHFFFAOYSA-N,16.833612,,, -NCGC00380886-01,,C/C(=C\CCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21,,-4.7351,-17.296,4.0,0,JCNYBRAUXUDAEQ-UHFFFAOYSA-N,18.405232,,, -NCGC00387246-01,,O=C(Nc1cccnn1)N1CCN(c2nccc(-c3ccc(F)c(F)c3)n2)CC1,,,0.0,4.0,0,JCWVFSJNIBAGQN-UHFFFAOYSA-N,,,, -NCGC00385345-01,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)[C@@H](O)C(O)[C@H]12,,-4.9351,-11.227,4.0,0,JDBBFQGXBSMMHP-UHFFFAOYSA-N,11.612917,,, -NCGC00485983-01,,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,,-5.7851,25.0,1.4,0,JDCPEKQWFDWQLI-UHFFFAOYSA-N,1.640368,,, -NCGC00386566-01,,CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21,,,0.0,4.0,0,JDNLPKCAXICMBW-UHFFFAOYSA-N,,,, -NCGC00380817-01,,O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,,-4.533,-19.851,4.0,0,JDNUVLAJLPVYNP-UHFFFAOYSA-N,29.308885,,, -NCGC00380575-01,,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,,-5.7469,11.12,4.0,0,JDQAJUDONPAIME-UHFFFAOYSA-N,1.791164,,, -NCGC00165913-03,,Cn1sc(=O)n(Cc2ccccc2)c1=O,,,0.0,4.0,0,JDSJDASOXWCHPN-UHFFFAOYSA-N,,,, -NCGC00381095-01,,C=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\CO,,-5.0351,20.588,4.0,0,JECOCDKQCZSANH-UHFFFAOYSA-N,9.224468,,, -NCGC00370837-01,,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1,,,0.0,4.0,0,JEFVYQYZCAVNTP-UHFFFAOYSA-N,,,, -NCGC00346650-06,,C[S+](=O)([O-])N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21,,,0.0,4.0,0,JEGHXKRHKHPBJD-UHFFFAOYSA-N,,,, -NCGC00485412-01,,CCCCCCCOc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CC[S+]2(=O)[O-],,-5.1238,13.541,4.0,0,JEIWQRITHXYGIF-UHFFFAOYSA-N,7.519298,,, -NCGC00386887-01,,Cc1ccc([S+](=O)([O-])NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1,,,0.0,4.0,0,JEJWQCTZDAJWOX-UHFFFAOYSA-N,,,, -NCGC00385011-01,,O=C(O)Cc1cn([C@@H]2OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12,,-5.1507,-18.761,4.0,0,JEKOGXYPZLTPCU-UHFFFAOYSA-N,7.068747,,, -NCGC00379120-01,,COC1CCN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)CC1,,-5.4238,20.411,4.0,0,JENSDTKXNVHSSN-UHFFFAOYSA-N,3.768576,,, -NCGC00381196-01,,CCC(C)C1NC(=O)C2CCCN2C(=O)C(NC(C)=O)C(C)OC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)C(C(C)C)NC1=O,,-5.1507,11.654,4.0,0,JEQWQKAKFXGXKA-UHFFFAOYSA-N,7.068747,,, -NCGC00386656-01,,NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1,,,0.0,4.0,0,JESCETIFNOFKEU-UHFFFAOYSA-N,,,, -MLS000051624-02,,CCOc1cc(C)c(Cl)cc1S(=O)(=O)n1cnc2ccccc21,,-4.8851,15.076,4.0,0,JESYMPMSOOWJOQ-UHFFFAOYSA-N,13.029907,,, -NCGC00386304-02,,COc1c(C)c(C(=O)c2ccc(N)c(C(=O)[O-])c2)n2ccccc12,,,0.0,4.0,0,JFBMSTWZURKQOC-UHFFFAOYSA-M,,,, -NCGC00370711-04,,Cc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1,,,0.0,4.0,0,JFCDMGGMCUKHST-UHFFFAOYSA-N,,,, -NCGC00380878-01,,O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCOC1OC(CO)C(O)C(O)C1O,,,0.0,4.0,0,JFDNMLUPLXZXGV-UHFFFAOYSA-N,,,, -NCGC00380683-01,,COC1OC(O)C2(CCC3(O2)C(C)CC2OC(=O)C4(C)CCCC3(C)C24)C1O,,,0.0,4.0,0,JFEFKYNVTFPFRI-UHFFFAOYSA-N,,,, -NCGC00346620-06,,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc([S+](=O)([O-])c4cccc(C(=O)N(C)C)c4)cc23)c1,,-5.4238,11.819,4.0,0,JFHROPTYMMSOLG-UHFFFAOYSA-N,3.768576,,, -NCGC00386405-01,,C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1,,-4.3738,-8.604,4.0,0,JFIFBWVNHLXJFY-UHFFFAOYSA-N,42.284121,,, -NCGC00390549-01,,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2,,,0.0,4.0,0,JFOAJUGFHDCBJJ-UHFFFAOYSA-N,,,, -NCGC00384643-01,,C=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O,,,0.0,4.0,0,JFQBNOIJWROZGE-UHFFFAOYSA-N,,,, -NCGC00370883-04,,O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ncccc2C(F)(F)F)CC1,,,0.0,4.0,0,JFRYYGVYCWYIDQ-UHFFFAOYSA-N,,,, -NCGC00379194-01,,CNC(=O)COC(=O)N1CCC(CCc2ccc(Cl)cc2)CC1,,-4.3738,-9.028,4.0,0,JFSSVCSHPDLFCM-UHFFFAOYSA-N,42.284121,,, -NCGC00386058-01,,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,,-4.783,32.49,3.0,0,JFTWBBIGLDALDG-UHFFFAOYSA-N,16.481597,,, -NCGC00346536-06,,CC(=O)Nc1nc(C)c(-c2ccc(Cl)c([S+](=O)([O-])NCCO)c2)s1,,,0.0,4.0,0,JFVNFXCESCXMBC-UHFFFAOYSA-N,,,, -NCGC00380642-01,,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C,,,0.0,4.0,0,JFYYCQXZVIOBKU-UHFFFAOYSA-N,,,, -NCGC00485924-01,,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,,,0.0,4.0,0,JGDCRWYOMWSTFC-UHFFFAOYSA-N,,,, -NCGC00346695-02,NCGC00389216-01,CN(C[C@@H]1COCCO1)[S+](=O)([O-])Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1,CN(CC1COCCO1)[S+](=O)([O-])Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1,,21.066000000000003,4.0,0,JGEBLDKNWBUGRZ-UHFFFAOYSA-N,4.744356, 8.436791,, -NCGC00370893-01,,CCCNCCc1ccc(N[S+](=O)([O-])c2ccc(OC(F)(F)F)cc2)cc1,,,0.0,4.0,0,JGGQWSXZZQPZTR-UHFFFAOYSA-N,,,, -NCGC00380467-01,,COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C\c1ccccc1,,,0.0,4.0,0,JGHUOJAZXGSFRI-UHFFFAOYSA-N,,,, -NCGC00385704-01,,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,,-5.0007,32.0,3.0,0,JGIDWVXVJZHWBH-UHFFFAOYSA-N,9.984871,,, -NCGC00179445-04,,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,,,0.0,4.0,0,JGMOKGBVKVMRFX-UHFFFAOYSA-N,,,, -NCGC00380938-01,,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,,-4.8851,26.5,2.4,0,JGMROMZJBQKIDK-UHFFFAOYSA-N,13.029907,,, -NCGC00380558-01,,C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)CC(O)C(C)=C[C@H]2OC(=O)C(=C)[C@H]12,,-4.633,-20.0,4.0,0,JGWDBQRLOBLTHU-UHFFFAOYSA-N,23.280875,,, -NCGC00380444-01,,C=C(C(=O)OC)[C@@H]1CC=C2C=CC(=O)[C@H](C)[C@@]2(C)C1,,,0.0,4.0,0,JGZDPLNVUOFETD-UHFFFAOYSA-N,,,, -NCGC00381006-01,,O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O,,-5.0351,-15.891,4.0,0,JHAXQRDTTACRKJ-UHFFFAOYSA-N,9.224468,,, -NCGC00371062-01,,C[S+](=O)([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1,,,0.0,4.0,0,JHBIMJKLBUMNAU-UHFFFAOYSA-N,,,, -NCGC00263136-04,,CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC,,,0.0,4.0,0,JHDKZFFAIZKUCU-UHFFFAOYSA-N,,,, -NCGC00408844-01,,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1,,-5.2238,14.0,4.0,0,JHLHNYVMZCADTC-UHFFFAOYSA-N,5.972791,,, -NCGC00384736-01,,C/C(=C\CCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O,,-5.5851,18.5,1.4,0,JHTCFCGNHFWDBQ-UHFFFAOYSA-N,2.599808,,, -NCGC00386349-01,,CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1,,,0.0,4.0,0,JHVAMHSQVVQIOT-UHFFFAOYSA-N,,,, -NCGC00380554-01,,CC1=CCC(C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1,,-4.9851,-15.832,4.0,0,JIDXOGPQCVBGSC-UHFFFAOYSA-N,10.350023,,, -NCGC00381216-01,,CC1OC2OC(=O)C3(C)CC4=C(CO)C5=C(CC(=O)C4(C)C(C1=O)C23)C(C)(C)OC(=O)C5,,-4.9851,-18.164,4.0,0,JIEVZPUBUDASNE-UHFFFAOYSA-N,10.350023,,, -NCGC00345857-06,,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1,,,0.0,4.0,0,JIFCFQDXHMUPGP-UHFFFAOYSA-N,,,, -NCGC00385254-01,,CC(C)CCC1(O)C(=O)C(C)(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C1O,,,0.0,4.0,0,JIJJMELFLSCWRQ-UHFFFAOYSA-N,,,, -NCGC00402239-03,,O=C(c1ccc(OC(F)F)c(C#Cc2ccccn2)c1)N1Cc2cccnc2C1,,-4.6238,36.017,3.0,0,JITMSIRHBAVREW-UHFFFAOYSA-N,23.778108,,, -NCGC00402240-03,,COc1cc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)cc2ccccc12,,-5.4238,33.348,1.2,1,JIVRLHBAUUZTNC-UHFFFAOYSA-N,3.768576,,, -NCGC00385762-01,,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CC(=O)CC2(C)C23CCC(C)(C2)C(O)CC13,,-4.9851,26.204,2.4,0,JJAOJCWRYCOSGH-UHFFFAOYSA-N,10.350023,,, -NCGC00378727-01,,O=c1[nH]c2ccc(C#CCN3CCC(Cc4ccccc4)CC3)cc2[nH]1,,,0.0,4.0,0,JJEXWPHPFZLTCU-UHFFFAOYSA-N,,,, -NCGC00180720-03,,CC1=CC(=O)C2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O,,-4.833,15.5,4.0,0,JJGYRVZPUJUFTR-UHFFFAOYSA-N,14.689239,,, -NCGC00386113-01,,CC(=O)/C=C/C1(O)C(C)=CC(=O)CC1(C)C,,,0.0,4.0,0,JJRYPZMXNLLZFH-UHFFFAOYSA-N,,,, -NCGC00385921-01,,CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1,,,0.0,4.0,0,JJTIUYSMVWORIT-UHFFFAOYSA-N,,,, -NCGC00370994-02,,CCCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C,,,0.0,4.0,0,JJUUTJCZMGZJDZ-UHFFFAOYSA-N,,,, -NCGC00381041-01,,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O,,-5.8469,23.536,1.4,0,JJWANZJMZLNMQD-UHFFFAOYSA-N,1.422772,,, -NCGC00380616-01,,CC(C)[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CCC3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O,,-5.3851,28.08,2.4,0,JJWKFIISZGZPHY-UHFFFAOYSA-N,4.120418,,, -NCGC00390286-01,,O=c1nc([C@@H]2CCCN2)[nH]c2c1oc1ccc(Cl)cc12,,,0.0,4.0,0,JJWLXRKVUJDJKG-UHFFFAOYSA-N,,,, -NCGC00370872-07,,O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1,,-4.5738,-11.28,4.0,0,JJWMRRNGWSITSQ-UHFFFAOYSA-N,26.679476,,, -NCGC00386220-04,,O=[S+]([O-])(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1,,,0.0,4.0,0,JJZFWROHYSMCMU-UHFFFAOYSA-N,,,, -NCGC00381328-01,,CC1(C)CC2C=C(C(=O)O)C3COC(=O)C(O)(CO)C23C1,,,0.0,4.0,0,JKCIUIFXYRQALX-UHFFFAOYSA-N,,,, -NCGC00371002-02,,CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCCCC2)c1O,,,0.0,4.0,0,JKIXLEKBXHMXTN-UHFFFAOYSA-N,,,, -NCGC00408825-01,,O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1,,,0.0,4.0,0,JKJMWHULJIOKPJ-UHFFFAOYSA-N,,,, -NCGC00347668-02,,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[C@H]3C4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,,-4.9969,10.297,4.0,0,JKLAVFMVEROOKJ-UHFFFAOYSA-N,10.072457,,, -NCGC00379003-03,,NCc1ccc(OCCCc2sc(-c3ccc4c(c3)/C(=N/Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1,,-4.4238,14.68,4.0,0,JKMWZKPAXZBYEH-UHFFFAOYSA-N,37.685762,,, -NCGC00385927-01,,C=C1CC23CC1CCC2C12OC(=O)C(C)(CCC1O)C2C3C(=O)O,,,0.0,4.0,0,JKQCGVABHHQYKQ-UHFFFAOYSA-N,,,, -NCGC00380740-01,,COc1cc2c(cc1O)C1(C)CCC(O)C(C)(C)C1CC2=O,,,0.0,4.0,0,JKTSDLANZJEZMK-UHFFFAOYSA-N,,,, -NCGC00385948-01,,OC1C=C2C3CN(Cc4cc5c(cc43)OCO5)C2CC1O,,-4.5238,-13.598,4.0,0,JKZMYBLUKAMPKM-UHFFFAOYSA-N,29.934865,,, -NCGC00347403-02,,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,,,0.0,4.0,0,JLMGCBFIPZDHLZ-UHFFFAOYSA-N,,,, -NCGC00385369-01,,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@]5(O)C4CC[C@@H]3C2)OC(C)C1O,,-4.8851,31.926,2.4,0,JLPDBLFIVFSOCC-UHFFFAOYSA-N,13.029907,,, -NCGC00386244-01,,C[C@@]12C(=O)N(c3ccc(C(=O)Nc4cccc5cccnc45)cc3)C(=O)[C@@H]1[C@@H]1C=C[C@H]2C1,,,0.0,4.0,0,JLUGUZSHOFCGPZ-UHFFFAOYSA-N,,,, -NCGC00485886-01,,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O,,,0.0,4.0,0,JLVTVCRXFMLUIF-UHFFFAOYSA-N,,,, -NCGC00188344-08,,CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)N[S+](=O)([O-])c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c([S+](=O)([O-])C(F)(F)F)c4)cc3)CC2)C1,,,0.0,4.0,0,JLYAXFNOILIKPP-UHFFFAOYSA-N,,,, -NCGC00386284-05,,CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1,,-5.5738,17.5,4.0,0,JMEYDSHPKCSIJC-UHFFFAOYSA-N,2.667948,,, -NCGC00378840-01,,Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12,,,0.0,4.0,0,JMGXJHWTVBGOKG-UHFFFAOYSA-N,,,, -NCGC00169059-03,,COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12,,,0.0,4.0,0,JMIAZDVHNCCPDM-UHFFFAOYSA-N,,,, -NCGC00371039-08,,CC(C)Oc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1,,,0.0,4.0,0,JMIFGARJSWXZSH-UHFFFAOYSA-N,,,, -NCGC00485925-01,,CCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2,,,0.0,4.0,0,JMNXWOFCUJJYEO-UHFFFAOYSA-N,,,, -NCGC00386266-01,,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1[O-],,,0.0,4.0,0,JMPFSEBWVLAJKM-UHFFFAOYSA-N,,,, -NCGC00346939-05,,O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1,,,0.0,4.0,0,JMSUDQYHPSNBSN-UHFFFAOYSA-N,,,, -NCGC00384526-01,,C=C(C)C(=O)O[C@H]1CC2=CC(C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O,,-4.583,-12.424,4.0,0,JMUOPRSXUVOHFE-UHFFFAOYSA-N,26.121572,,, -NCGC00347368-02,,C/C(=C/CO)CC[C@H]1[C@]2(C)C[C@H](O)CC(C)(C)[C@H]2CC[C@]1(C)O,,-4.833,-15.875,4.0,0,JNELTBHOLOQEJH-UHFFFAOYSA-N,14.689239,,, -NCGC00408913-01,,C[C@@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,,,0.0,4.0,0,JNGVJMBLXIUVRD-UHFFFAOYSA-N,,,, -NCGC00386563-01,,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O,,-5.1238,10.892,4.0,0,JNGZXGGOCLZBFB-UHFFFAOYSA-N,7.519298,,, -NCGC00380580-01,,CC(=O)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,,-4.9851,-15.675,4.0,0,JNKDXWGGWNLKOD-UHFFFAOYSA-N,10.350023,,, -NCGC00016309-14,,Nc1ccc([S+](=O)([O-])Nc2nccs2)cc1,,,0.0,4.0,0,JNMRHUJNCSQMMB-UHFFFAOYSA-N,,,, -NCGC00178007-02,,C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O,,,0.0,4.0,0,JNNGEAWILNVFFD-UHFFFAOYSA-N,,,, -NCGC00390290-01,,Clc1ccc2c(c1)NC(N1CCNCC1)=c1ccccc1=N2,,,0.0,4.0,0,JNNOSTQEZICQQP-UHFFFAOYSA-N,,,, -NCGC00182554-04,,Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1,,-4.4238,34.0,3.0,0,JNODQFNWMXFMEV-UHFFFAOYSA-N,37.685762,,, -NCGC00347644-02,,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,,-5.4851,50.768,2.2,1,JNPXCTROEJQHKD-UHFFFAOYSA-N,3.272965,,, -NCGC00380528-01,,CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C,,,0.0,4.0,0,JNSBCCXCRAPAIK-UHFFFAOYSA-N,,,, -NCGC00386270-02,,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,,-4.4238,-12.051,4.0,0,JNTOCHDNEULJHD-UHFFFAOYSA-N,37.685762,,, -NCGC00381066-01,,C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,,-5.1851,12.5,4.0,0,JNZBACSLMIGXCA-UHFFFAOYSA-N,6.530423,,, -NCGC00344562-02,,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1,,,0.0,4.0,0,JOATXPAWOHTVSZ-UHFFFAOYSA-N,,,, -NCGC00187481-15,,Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21,,,0.0,4.0,0,JOGKUKXHTYWRGZ-UHFFFAOYSA-N,,,, -NCGC00380726-01,,CC(=O)O[C@@H]1C(O)C[C@@]2(C)C(CC[C@@H](C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C1(C)C,,-4.8851,55.884,3.0,0,JOLITHWHEFIGDT-UHFFFAOYSA-N,13.029907,,, -NCGC00385101-01,,CC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@@H](OC(=O)C3=CCC(C(C)(C)O)CC3)[C@H](O)[C@@H](O)[C@@H]2O)CC1,,,0.0,4.0,0,JOLLIDAUJSAZHE-UHFFFAOYSA-N,,,, -NCGC00244252-07,,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc([S+](=O)([O-])NC(C)(C)C)c1,,-4.3738,26.768,2.4,0,JOOXLOJCABQBSG-UHFFFAOYSA-N,42.284121,,, -NCGC00385019-01,,O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\CO)OCCc1ccc(O)cc1,,-4.9851,-12.5,4.0,0,JORLYMGTWNNOMY-UHFFFAOYSA-N,10.350023,,, -NCGC00379180-02,,O=C(CN1C2=NCCN2c2ccccc21)c1ccc(-c2ccccc2)cc1,,-4.4238,11.767,4.0,0,JPCYSKNELCOPKJ-UHFFFAOYSA-N,37.685762,,, -NCGC00385258-01,,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5C(O)C[C@]43C)[C@@H]2[C@]1(C)O,,-4.8851,10.762,4.0,0,JPGOJQJBPLCRQP-UHFFFAOYSA-N,13.029907,,, -NCGC00370930-01,,CCCCOc1ccc(-c2cncc(C(=O)NCc3cccnc3N3CCOCC3)c2)cc1Cl,,-4.3738,-8.214,4.0,0,JPJGFWKHSMUKFO-UHFFFAOYSA-N,42.284121,,, -NCGC00380852-01,,COc1ccc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)cc1OC,,,0.0,4.0,0,JPLOCWOFCUFHBG-UHFFFAOYSA-N,,,, -NCGC00263137-02,,CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F,,-4.8738,20.0,4.0,0,JPQFGMYHKSKKGW-UHFFFAOYSA-N,13.371413,,, -NCGC00380995-01,,C/C(=C\CCC(C)(O)c1ccc(C)cc1)C(=O)O,,-4.4238,18.512,4.0,0,JPYPXCYONUJEGT-UHFFFAOYSA-N,37.685762,,, -NCGC00385054-01,,C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C,,-4.9851,-11.879,4.0,0,JPYYWXPAHJBKJX-UHFFFAOYSA-N,10.350023,,, -NCGC00380458-01,,CCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(C)C(=O)[C@H]4[C@@H](OC(C)=O)C(C)(C)C[C@H]4[C@]3(C)C(=O)[C@@]2(OC(C)=O)C[C@@H]1C,,-4.6851,-10.136,4.0,0,JQCBBCVOQHOGTI-UHFFFAOYSA-N,20.651011,,, -NCGC00183003-01,,CCCCNc1ccc(C(=O)OCC[NH+](CC)CC)cc1,,,0.0,4.0,0,JQMCLLAJJLVYOC-UHFFFAOYSA-N,,,, -NCGC00485025-01,,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,,,0.0,4.0,0,JQMQKOQOLPGBBE-UHFFFAOYSA-N,,,, -NCGC00387487-01,,CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21,,-4.4238,21.591,4.0,0,JQOIRTDBHMDWMT-UHFFFAOYSA-N,37.685762,,, -NCGC00164543-04,,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,,-5.2738,16.667,4.0,0,JQSAYKKFZOSZGJ-UHFFFAOYSA-N,5.323255,,, -NCGC00247735-03,,c1cnc2cc3c(cc2n1)C1CNCC3C1,,,0.0,4.0,0,JQSHBVHOMNKWFT-UHFFFAOYSA-N,,,, -NCGC00379050-01,,COc1cc(N2CCOCC2)ccc1NC(=O)c1csc(-c2cccnc2)n1,,,0.0,4.0,0,JQSRUVXPODZKAF-UHFFFAOYSA-N,,,, -NCGC00380943-01,,C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(C(=O)O)=C/CC1,,-4.6238,12.331,4.0,0,JQZMBVCHIJERNH-UHFFFAOYSA-N,23.778108,,, -NCGC00346632-06,,COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN([S+](C)(=O)[O-])CC2)nc1N,,,0.0,4.0,0,JRNJNYBQQYBCLE-UHFFFAOYSA-N,,,, -NCGC00263189-06,,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,,-4.7738,19.5,2.4,0,JRWCBEOAFGHNNU-UHFFFAOYSA-N,16.833612,,, -NCGC00381142-01,,CC(=O)c1c(O)cc2cccc3c2c1CC(C)(O)O3,,-5.5738,34.892,1.2,1,JRWJBFDOAUKNJA-UHFFFAOYSA-N,2.667948,,, -NCGC00016107-09,,CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1,,,0.0,4.0,0,JSASWRWALCMOQP-UHFFFAOYSA-N,,,, -NCGC00389414-01,,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,,-4.6738,22.783,2.4,0,JSDRRTOADPPCHY-UHFFFAOYSA-N,21.192261,,, -NCGC00390632-01,,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(N)=O)c(F)c1,,,0.0,4.0,0,JSFOGZGIBIQRPU-UHFFFAOYSA-N,,,, -NCGC00381214-01,,C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,,-4.8851,-29.043,4.0,0,JSQKCXPOJUGOCX-UHFFFAOYSA-N,13.029907,,, -NCGC00402285-03,,C[S+](=O)([O-])c1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CSCC3)CC1,,,0.0,4.0,0,JSQPAEVPPSCQMV-UHFFFAOYSA-N,,,, -NCGC00346694-02,NCGC00346694-04,CCN1C[C@H](C)n2c(c(O)c3c(=O)n(Cc4ccc(F)c(Cl)c4)nc(C(=O)NC)c32)C1=O,,,0.0,4.0,0,JSRREMIKIHJGAA-UHFFFAOYSA-N,,,, -NCGC00386841-04,,C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc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c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12,,-5.3238,11.633,4.0,0,JTRXWCLQFAZHGP-UHFFFAOYSA-N,4.744356,,, -NCGC00348375-02,,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,-5.3738,20.824,4.0,0,JTSDBFGMPLKDCD-UHFFFAOYSA-N,4.228412,,, -NCGC00386202-01,,CC1(C)SC2C(NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)O,,-4.5238,29.432,2.4,0,JTWOMNBEOCYFNV-UHFFFAOYSA-N,29.934865,,, -NCGC00381305-01,,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,,,0.0,4.0,0,JUGKCFLQZJYLHO-UHFFFAOYSA-N,,,, -NCGC00263213-02,,C[C@]1(CO)CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)C[C@@]1(C)CO,,-5.4738,12.093,4.0,0,JUOWWGNRWRLBSV-UHFFFAOYSA-N,3.358747,,, -NCGC00346698-11,,CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1,,,0.0,4.0,0,JUSFANSTBFGBAF-UHFFFAOYSA-N,,,, -NCGC00385757-01,,CC(=O)OC1C(O)/C(C)=C\C2C(OC(=O)c3ccccc3)C(C)CC2(OC(C)=O)C(OC(C)=O)C(C)/C=C/C(C)(C)C1OC(C)=O,,,0.0,4.0,0,JUTSMXHGEKYOLZ-UHFFFAOYSA-N,,,, -NCGC00249377-04,NCGC00249377-08,Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1,,,7.2345,4.0,0,JUWDSDKJBMFLHE-UHFFFAOYSA-N,42.284121,,, -NCGC00384842-01,,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@]34O[C@](OC)(CC[C@]3(C)[C@H]1C2)OC4(C)C,,-5.1351,13.016,4.0,0,JVCNHGXAVMINTN-UHFFFAOYSA-N,7.327255,,, -NCGC00387454-02,,CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C,,,0.0,4.0,0,JVCWPUFNLFSKFS-UHFFFAOYSA-N,,,, -NCGC00345786-04,,CN1CCc2c(n(Cc3ccc(C(=O)NO)cc3)c3ccccc23)C1,,-4.4238,14.23,4.0,0,JVELXRPQMVXDDP-UHFFFAOYSA-N,37.685762,,, -NCGC00380213-01,,CC(=O)CCC1=C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)CC1(C)C,,,0.0,4.0,0,JVIDANAJZDBKRL-UHFFFAOYSA-N,,,, -NCGC00485930-01,,C[N@@+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,,,0.0,4.0,0,JVLBPIPGETUEET-UHFFFAOYSA-O,,,, -NCGC00386029-01,,OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,,,0.0,4.0,0,JVOQYXVFJHETKK-UHFFFAOYSA-N,,,, -NCGC00380309-01,,CC1=CC2=C(C)C(=O)[C@](C)(O)[C@H](O)C2=CO1,,-4.4738,-12.945,4.0,0,JVUYBLROBHJEJN-UHFFFAOYSA-N,33.587471,,, -NCGC00485887-01,,Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1,,,0.0,4.0,0,JWCUSQCZMQIBMR-UHFFFAOYSA-N,,,, -NCGC00347611-02,,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,,,0.0,4.0,0,JWDDEDFQFOCWRN-UHFFFAOYSA-N,,,, -NCGC00384179-01,,O=C(CCl)Nc1cccc(NC2=N[S+](=O)([O-])c3ccccc32)c1,,-4.5238,-14.875,4.0,0,JWMFLBAPPIWNGG-UHFFFAOYSA-N,29.934865,,, -NCGC00241101-03,,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,,,0.0,4.0,0,JWNPDZNEKVCWMY-UHFFFAOYSA-N,,,, -NCGC00346945-06,,COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC,,-5.3738,18.5,4.0,0,JWQOJVOKBAAAAR-UHFFFAOYSA-N,4.228412,,, -NCGC00385766-01,,COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,,,0.0,4.0,0,JWRQVQWBNRGGPK-UHFFFAOYSA-N,,,, -NCGC00386290-04,,CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O,,,0.0,4.0,0,JWYIGNODXSRKGP-UHFFFAOYSA-N,,,, -NCGC00385615-01,,O=C(/C=C/c1ccc(O)cc1)OCC1=CC2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32,,-4.7351,20.976,4.0,0,JXFDBOBLMXBLDZ-UHFFFAOYSA-N,18.405232,,, -NCGC00386917-01,,CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,,-4.8238,14.0,4.0,0,JXGIYKRRPGCLFV-UHFFFAOYSA-N,15.002972,,, -NCGC00378612-02,,CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,,-4.5738,74.348,3.0,0,JXPCDMPJCKNLBY-UHFFFAOYSA-N,26.679476,,, -NCGC00346584-02,NCGC00161642-03,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C,,-7.31,4.0,0,JXSVIVRDWWRQRT-UHFFFAOYSA-N,, 13.029907,, -NCGC00379111-01,,Cc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1Cl,,-4.5238,-16.511,4.0,0,JYCNWQGNEJYDQS-UHFFFAOYSA-N,29.934865,,, -NCGC00385460-01,,COc1ccc(/C=C/C(=O)N2CCCC2)cc1,,-4.4238,21.945,4.0,0,JYEDISZKFNNREA-UHFFFAOYSA-N,37.685762,,, -NCGC00385868-01,,COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,,,0.0,4.0,0,JYFOSWJYZIVJPO-UHFFFAOYSA-N,,,, -NCGC00389563-01,,O=C(Nc1ccccc1Br)NC1CCN(c2ccc(C(F)(F)F)cn2)C1,,,0.0,4.0,0,JYILLRHXRVTRSH-UHFFFAOYSA-N,,,, -NCGC00385128-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.4475,28.107,2.4,0,JYJQDEJTMZLRDG-UHFFFAOYSA-N,3.569016,,, -NCGC00385880-01,,C=C1CCCC2(C)CC3(OC)OC(=O)C(C)=C3CC12,,-4.5238,-13.643,4.0,0,JYNGEEVMOBHTOS-UHFFFAOYSA-N,29.934865,,, -NCGC00381053-01,,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-4.9507,18.282,4.0,0,JYQIWENZJDPRSV-UHFFFAOYSA-N,11.203209,,, -NCGC00389484-01,,Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CCC2C)c1,,-5.7238,22.853,1.4,0,JYTNQNCOQXFQPK-UHFFFAOYSA-N,1.888762,,, -NCGC00169152-03,,CC(=O)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(C)=O,,-5.7507,14.5,4.0,0,JYVLOGILHBWLAE-UHFFFAOYSA-N,1.775589,,, -NCGC00385130-01,,COc1ccc(C(O)C(C)OC2OC(CO)C(O)C(O)C2O)cc1,,,0.0,4.0,0,JYWSARFDLXXOHT-UHFFFAOYSA-N,,,, -NCGC00378960-01,,Cn1cc(-c2ccc3nnc(Sc4ccc5nn(C)cc5c4)n3n2)cn1,,,0.0,4.0,0,JYXHZDNTBJUJNH-UHFFFAOYSA-N,,,, -NCGC00386313-07,,CNCc1ccc(-c2cc(-c3nc(-c4ccc([S+](=O)([O-])C(C)C)cc4)cnc3N)on2)cc1,,,0.0,4.0,0,JZCWLJDSIRUGIN-UHFFFAOYSA-N,,,, -NCGC00380953-01,,CC(=O)C1=CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C,,,0.0,4.0,0,JZEZLAAJRKPOFM-UHFFFAOYSA-N,,,, -NCGC00485408-01,,CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,,,0.0,4.0,0,JZFSMVXQUWRSIW-UHFFFAOYSA-N,,,, -NCGC00386499-01,,COC(=O)C(CC1CCCC1)c1ccc([S+](C)(=O)[O-])cc1,,,0.0,4.0,0,JZGAQEVYHMXQQF-UHFFFAOYSA-N,,,, -NCGC00379156-01,,Nc1cccc(CNC(=O)c2ccc(Oc3ccc(OCc4cccc(F)c4)cc3)nc2)c1,,,0.0,4.0,0,JZMLHJRKSJXARY-UHFFFAOYSA-N,,,, -NCGC00386701-02,,Cc1cc2occ(CN(C)CCN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C,,-4.3738,12.392,4.0,0,JZNXLPPJRFFECJ-UHFFFAOYSA-N,42.284121,,, -NCGC00263019-01,,COc1ccccc1[C@H](c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCC(c2cccc(C(F)(F)F)c2)CC1,,,0.0,4.0,0,JZPONCMNBSEYQW-UHFFFAOYSA-N,,,, -NCGC00380149-01,,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12)c1ccc(O)cc1,,-4.7851,-18.931,4.0,0,JZWZFNOVWZEQMF-UHFFFAOYSA-N,16.403681,,, -NCGC00402367-02,,CCCCNc1ncc2c(-c3ccc([S+](=O)([O-])N4CCOCC4)cc3)nn([C@H]3CC[C@H](O)CC3)c2n1,,-4.4238,-13.102,4.0,0,KAAPXWSYROPAEL-UHFFFAOYSA-N,37.685762,,, -NCGC00380250-01,,C/C=C/C=C/C(O)=C1\C(=O)C(C)=C(O)[C@@]2(C)OC(=O)[C@@](C)(NC(=O)/C=C/C(=O)O)[C@@H]12,,-4.7851,15.567,4.0,0,KAEIVJWBABJZHK-UHFFFAOYSA-N,16.403681,,, -NCGC00485482-01,,O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CN[S+](=O)([O-])N1CCCC1,,,0.0,4.0,0,KAIYFJUWIBTYPK-UHFFFAOYSA-N,,,, -NCGC00169103-03,,CC1CC(=O)C2=C(C1)C1OC1C1(O)C2C(=O)c2cccc(O)c2C1O,,,0.0,4.0,0,KALVKBCVJGXOKE-UHFFFAOYSA-N,,,, -NCGC00384680-01,,C=C1CC/C=C(/CO)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)COC(C)=O,,,0.0,4.0,0,KAMJEJATROMPAT-UHFFFAOYSA-N,,,, -NCGC00347499-02,,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3/C(C)=C/CC/C(C)=C/C5(C)C=C(C(=O)O)C(C)CC56OC(=O)C(=C6O)C(=O)C34C)C(O)C2(C)O)c(O)c1,,-5.7469,25.299,2.4,0,KANPTSQTXUUWJP-UHFFFAOYSA-N,1.791164,,, -NCGC00380951-01,,C=CC(C)(C)C12C=C(OC)C(=O)N3C(C(C)C)C(=O)NC31N(OC)c1ccccc12,,-4.7351,15.598,4.0,0,KANZNGGFUBNDNY-UHFFFAOYSA-N,18.405232,,, -NCGC00344081-04,,Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1,,,0.0,4.0,0,KATNUHQNJGNLPW-UHFFFAOYSA-N,,,, -NCGC00381009-01,,CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,,,0.0,4.0,0,KBDOXLBZVFQTMH-UHFFFAOYSA-N,,,, -NCGC00178483-05,,CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13,,-5.3851,15.5,2.4,0,KBDSLGBFQAGHBE-UHFFFAOYSA-N,4.120418,,, -NCGC00385457-01,,COc1cc2c3c(cc4ccccc4c3c1O)NC2=O,,-5.0738,-9.835,4.0,0,KBGNBPGXVKPRQI-UHFFFAOYSA-N,8.436791,,, -NCGC00380405-01,,CC1=CC2/C=C(\C)CCC(O)C(=O)C(O)CC(=O)C23C(=O)NC(CC(C)C)C3C1C,,,0.0,4.0,0,KBJKWXDTUOJWAI-UHFFFAOYSA-N,,,, -NCGC00386503-01,,CN1CCN(C2=Nc3ccccc3Nc3ccc(O)cc32)CC1,,,0.0,4.0,0,KBSRARKSRVWNEC-UHFFFAOYSA-N,,,, -NCGC00385477-01,,C=C1C(O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(O)cc3)[C@H]12,,-4.8851,-12.426,4.0,0,KBTSKABIWIUJAS-UHFFFAOYSA-N,13.029907,,, -NCGC00380764-01,,CC1CCC2C(=CCC(O)C2(C)C)C1(C)Cc1c(O)cc(CO)c(C=O)c1O,,-4.733,23.18,2.4,0,KCAICXOYUFVURO-UHFFFAOYSA-N,18.492656,,, -NCGC00263165-02,,CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1,,-5.3738,9.077,4.0,0,KCAJXIDMCNPGHZ-UHFFFAOYSA-N,4.228412,,, -NCGC00481505-01,,CCCCOC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3ccccc3Cl)sc12,,-5.1238,17.228,4.0,0,KCBPXRXTIGQYGB-UHFFFAOYSA-N,7.519298,,, -NCGC00386896-01,,O=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3)N1CCCC1,,,0.0,4.0,0,KCFDEHUJFJKLQS-UHFFFAOYSA-N,,,, -NCGC00485011-01,,COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C,,,0.0,4.0,0,KCGQCQPWFSUPDS-UHFFFAOYSA-N,,,, -NCGC00378843-02,,CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1,,-4.4238,-11.949,4.0,0,KCHIOGFOPPOUJC-UHFFFAOYSA-N,37.685762,,, -NCGC00385897-01,,CC(O)/C=C/C1(O)C2(C)COC1(C)CC(O)C2,,,0.0,4.0,0,KCLMUIFNZXEZFL-UHFFFAOYSA-N,,,, -NCGC00379209-01,,Cc1c(C)c(NCC(=O)N(C)C2CCN(Cc3ccc(C(N)=O)cc3)CC2)c(C)c(C)c1N,,,0.0,4.0,0,KCODNOOPOPTZMO-UHFFFAOYSA-N,,,, -NCGC00384691-01,,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,,-5.3969,46.676,2.2,1,KCONDBXZKOOFTP-UHFFFAOYSA-N,4.009917,,, -NCGC00390447-01,,CC1CCCCN1[S+](=O)([O-])c1ccc(N2CCCC2=O)cc1,,,0.0,4.0,0,KCSTYGPHSVKBQP-UHFFFAOYSA-N,,,, -NCGC00384532-01,,CC12CCC(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)CC1=CCC1C2CCC2(C)/C(=C3/COC(=O)C3)CCC12O,,-5.2007,-14.421,4.0,0,KCTBPFMPBFTHKQ-UHFFFAOYSA-N,6.300027,,, -NCGC00384450-03,,COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2,,-5.0351,26.616,2.4,0,KCWGETCFOVJEPI-UHFFFAOYSA-N,9.224468,,, -NCGC00380919-01,,COc1cc(/C=C/C(=O)OC(C)(C)C(OC2OC(CO)C(O)C(O)C2O)C(=O)OCc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)ccc1O,,-5.0507,-15.773,4.0,0,KCXTUKOIUXREOJ-UHFFFAOYSA-N,8.899025,,, -NCGC00249759-02,,CC(C)(O)CCc1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1,,,0.0,4.0,0,KDAUXYRYNLBXOV-UHFFFAOYSA-N,,,, -NCGC00371056-01,,Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1,,,0.0,4.0,0,KDFQABSFVYLGPM-UHFFFAOYSA-N,,,, -NCGC00385874-01,,COc1cc(C(C)=O)c(OC)c2c1OC(C)(C)C=C2,,,0.0,4.0,0,KDHNUTVJWLXEHG-UHFFFAOYSA-N,,,, -NCGC00263151-08,,Nc1nc(Nc2ccc([S+](N)(=O)[O-])cc2)nn1C(=O)c1c(F)cccc1F,,-4.6238,-11.673,4.0,0,KDKUVYLMPJIGKA-UHFFFAOYSA-N,23.778108,,, -NCGC00016752-02,NCGC00386172-02,CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1,CCC[C@@H]1C[C@@H](C(=O)N[C@H](C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,,19.155,4.0,0,KDLRVYVGXIQJDK-UHFFFAOYSA-N,21.192261, 23.778108,, -NCGC00385000-01,,O=C(/C=C/c1ccccc1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,KDNJTHIKZATBIB-UHFFFAOYSA-N,,,, -NCGC00390454-01,,O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1,,-4.4738,12.992,4.0,0,KDSIRFZJOTZBPT-UHFFFAOYSA-N,33.587471,,, -NCGC00180563-02,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,,-5.4969,21.423,2.4,0,KEBWMOINOKSPFY-UHFFFAOYSA-N,3.185191,,, -NCGC00485861-01,NCGC00485860-01,C#CCCCn1cc(-c2cccc3c2N[C@@H](C)CC(=O)N3)cn1,C#CCCCn1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1,,0.0,4.0,0,KECCNXKPEVUXHJ-UHFFFAOYSA-N,,,, -NCGC00386618-01,,COc1cc(Nc2nc3ccccc3nc2N[S+](=O)([O-])c2cccc(NC(=O)c3ccc(C)c(OC)c3)c2)cc(OC)c1,,,0.0,4.0,0,KEDAVYHDQWPBEY-UHFFFAOYSA-N,,,, -NCGC00384868-01,,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,,-4.9969,-10.58,4.0,0,KEDZPHBUEGYHGC-UHFFFAOYSA-N,10.072457,,, -NCGC00378909-01,,Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl,,,0.0,4.0,0,KEJORAMIZFOODM-UHFFFAOYSA-N,,,, -NCGC00183027-01,,CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1,,-4.7851,14.5,4.0,0,KEJXLQUPYHWCNM-UHFFFAOYSA-N,16.403681,,, -NCGC00183434-06,,CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)CC(=O)O,,-4.6738,13.286,4.0,0,KENKPOUHXLJLEY-UHFFFAOYSA-N,21.192261,,, -NCGC00385761-01,,C/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1,,,0.0,4.0,0,KEOQVSSHVYLFJO-UHFFFAOYSA-N,,,, -NCGC00370863-01,,CC1(C)C(=O)C(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,,,0.0,4.0,0,KFBPBWUZXBYJDG-UHFFFAOYSA-N,,,, -NCGC00381437-01,,C/C=C/C1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(O)cc1OC)C(O)C2,,,0.0,4.0,0,KFFKMHLZUAKCOH-UHFFFAOYSA-N,,,, -NCGC00390579-01,,O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4nc(C(=O)NCc5ccc(OC(F)(F)F)cc5)cn4c3)cc2)CC1,,,0.0,4.0,0,KFGSQOIWOCDWAS-UHFFFAOYSA-N,,,, -NCGC00386570-01,,C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1,,,0.0,4.0,0,KFHYZKCRXNRKRC-UHFFFAOYSA-N,,,, -NCGC00385163-01,,C=C1C(=O)OC[C@@H]1C/C=C(\C)CC1CC(C)C(=O)O1,,-4.4238,33.525,3.0,0,KFKSQOIZZRZEFC-UHFFFAOYSA-N,37.685762,,, -NCGC00380717-01,,C/C=C(\C)C(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3CC(CO)=CC2C2C(C)(C)C12OC(C)=O,,-4.7351,14.383,4.0,0,KFNWMXLJLRPJCL-UHFFFAOYSA-N,18.405232,,, -NCGC00386893-01,,Cc1csc(NC(=O)c2ccc(COc3cccc(Cl)c3)o2)n1,,,0.0,4.0,0,KFOOHRHDHDMWHL-UHFFFAOYSA-N,,,, -NCGC00485884-01,,C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2,,-4.6738,23.265,4.0,0,KFVUFODCZDRVSS-UHFFFAOYSA-N,21.192261,,, -NCGC00385252-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,,,0.0,4.0,0,KGASGDAHIPOLIY-UHFFFAOYSA-N,,,, -NCGC00262945-03,NCGC00379033-04,O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,,0.0,4.0,0,KGFYHTZWPPHNLQ-UHFFFAOYSA-N,,,, -NCGC00385295-01,,COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4OC4OC(CO)C(O)C(O)C4O)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)N2C)N(C)C3=O)cc1,,-5.4969,38.426,2.2,1,KGNAXTMQQANFON-UHFFFAOYSA-N,3.185191,,, -NCGC00387843-03,,CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21,,,0.0,4.0,0,KGPGFQWBCSZGEL-UHFFFAOYSA-N,,,, -NCGC00385102-01,,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1,,,0.0,4.0,0,KGPYRSBJENOECL-UHFFFAOYSA-N,,,, -NCGC00386206-04,,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1,,,0.0,4.0,0,KGSXMPPBFPAXLY-UHFFFAOYSA-N,,,, -NCGC00180697-02,,C=C(C)[C@@H]1CC[C@](C)(O)[C@@H](OC(=O)c2ccccc2)C1,,,0.0,4.0,0,KGTUUJMNKKRNKR-UHFFFAOYSA-N,,,, -NCGC00180676-03,,C[C@@H](CC[C@@H]1[C@@]2(C)CCCC(C)(C)C2CC[C@@]1(C)O)CC(=O)O,,-5.683,8.0,4.0,0,KHCCSRVJJDOANA-UHFFFAOYSA-N,2.07491,,, -NCGC00347530-02,,CC1=C2C[C@H]3OC(=O)[C@H](O)[C@@]4(O)[C@@H](C)[C@@H](O)[C@H](O)C([C@@]2(C)[C@H](O)[C@@H](O)C1)[C@@]34C,,,0.0,4.0,0,KHGBORGCCDJDRD-UHFFFAOYSA-N,,,, -NCGC00380477-01,,CC(=O)OC1C[C@]2(C)C(O)CC(C)=C[C@H](OC(=O)c3ccc(O)cc3)C2[C@]1(O)C(C)C,,,0.0,4.0,0,KHLABRVSJLTKHQ-UHFFFAOYSA-N,,,, -NCGC00181795-03,,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,,,0.0,4.0,0,KHPKQFYUPIUARC-UHFFFAOYSA-N,,,, -NCGC00381086-01,,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C(=O)CC5=C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O,,-5.2469,35.793,3.0,0,KHQMXKRETWUVJU-UHFFFAOYSA-N,5.664159,,, -NCGC00169363-02,,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O,,-4.683,-17.202,4.0,0,KHQNSSJNIXVKMK-UHFFFAOYSA-N,20.749102,,, -NCGC00168845-02,,C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21,,,0.0,4.0,0,KHSCYOFDKADJDJ-UHFFFAOYSA-N,,,, -NCGC00356119-01,,CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3[S+](C)(=O)[O-])c2c1,,-4.5238,19.207,4.0,0,KHWCPNJRJCNVRI-UHFFFAOYSA-N,29.934865,,, -NCGC00370929-02,,O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1,,,0.0,4.0,0,KIALCSMRIHRFPL-UHFFFAOYSA-N,,,, -NCGC00346497-02,,C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1,,-5.0238,15.15,4.0,0,KIISCIGBPUVZBF-UHFFFAOYSA-N,9.466235,,, -NCGC00347958-08,,CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1,,-5.3738,18.15,4.0,0,KIKOYRNAERIVSJ-UHFFFAOYSA-N,4.228412,,, -NCGC00385629-01,,CC(C)(O)C1Cc2c(ccc(C(=O)CCc3ccccc3)c2O)O1,,-4.583,18.926,4.0,0,KJGFSBFWTFFRGB-UHFFFAOYSA-N,26.121572,,, -NCGC00380870-01,,O=C1OCC(c2ccccc2)=C1Cc1ccccc1,,-4.4738,-23.514,4.0,0,KJGOARVXLMFYCA-UHFFFAOYSA-N,33.587471,,, -NCGC00168800-03,,O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2OC1(O)Cc1ccc(O)cc1,,,0.0,4.0,0,KJIWCKSQHHNTTL-UHFFFAOYSA-N,,,, -NCGC00385297-01,,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,,-4.9007,28.443,2.4,0,KJMIDUOUTLARSE-UHFFFAOYSA-N,12.570207,,, -NCGC00386678-02,,CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)[S+](=O)([O-])c1ccccc1C,,-4.4238,14.207,4.0,0,KJPHTXTWFHVJIG-UHFFFAOYSA-N,37.685762,,, -NCGC00485922-01,,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C(=O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,,-4.6238,37.533,3.0,0,KKDBQSPKXAUHPH-UHFFFAOYSA-N,23.778108,,, -NCGC00484055-01,,CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,,,0.0,4.0,0,KKHPNPMTPORSQE-UHFFFAOYSA-N,,,, -NCGC00378870-01,,COC(=O)[C@H](CC1C=NC=N1)NCC12CC3CC(CC(C3)C1)C2,,,0.0,4.0,0,KKMJGUDIUVOQTI-UHFFFAOYSA-N,,,, -NCGC00169057-02,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O,,-4.9351,-10.043,4.0,0,KKSYAZCUYVRKML-UHFFFAOYSA-N,11.612917,,, -NCGC00386332-03,,Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1,,,0.0,4.0,0,KKYABQBFGDZVNQ-UHFFFAOYSA-N,,,, -NCGC00385911-01,,CC1=C[C@H]2[C@@H](CC1=O)[C@H](C)C[C@H](O)[C@H]2C(C)C,,,0.0,4.0,0,KLDSZMWMGCWFKH-UHFFFAOYSA-N,,,, -NCGC00387175-01,,CCOc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1,,,0.0,4.0,0,KLFVWQCQUXXLOU-UHFFFAOYSA-N,,,, -NCGC00380576-01,,CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(C=O)=CC[C@@H]2C(C)(C)CCC[C@@]12C,,-4.983,24.673,2.4,0,KLGPVOFVVYHEGO-UHFFFAOYSA-N,10.399185,,, -NCGC00484998-01,,O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2,,,0.0,4.0,0,KLGQSVMIPOVQAX-UHFFFAOYSA-N,,,, -NCGC00347703-02,,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12,,,0.0,4.0,0,KLJFTUNIPQRKKH-UHFFFAOYSA-N,,,, -NCGC00183847-01,,CN1CCC(N(Cc2cccs2)c2ccccc2)CC1,,,0.0,4.0,0,KLOHYVOVXOUKQI-UHFFFAOYSA-N,,,, -NCGC00169707-02,,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O,,,0.0,4.0,0,KLPUXMNQDCUPNO-UHFFFAOYSA-N,,,, -NCGC00385949-01,,CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1=O,,-4.6238,-10.87,4.0,0,KLPWVMFJDOIILT-UHFFFAOYSA-N,23.778108,,, -NCGC00386301-06,,CNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1,,,0.0,4.0,0,KLRRGBHZCJLIEL-UHFFFAOYSA-N,,,, -NCGC00380509-01,,C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)C(C)CC)[C@H]1OC(C)=O,,,0.0,4.0,0,KLSSFMQBLMDBRQ-UHFFFAOYSA-N,,,, -NCGC00378575-01,,O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3ncccc23)CC1,,-5.4238,21.0,1.4,0,KLWUUPVJTLHYIM-UHFFFAOYSA-N,3.768576,,, -NCGC00181342-03,NCGC00389199-01,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O,,0.0,4.0,0,KLZWOWYOHUKJIG-UHFFFAOYSA-N,,,, -NCGC00370788-02,,Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2,,,0.0,4.0,0,KMKBEESNZAPKMP-UHFFFAOYSA-N,,,, -NCGC00379117-01,,N#Cc1cc(C2=Nc3ccc(Br)cc3NC(=O)C2)ccn1,,,0.0,4.0,0,KMKZCMKOSAKVGY-UHFFFAOYSA-N,,,, -NCGC00262542-03,NCGC00346589-02,C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccccc12,,0.0,4.0,0,KMPWYEUPVWOPIM-UHFFFAOYSA-N,,,, -NCGC00380503-01,,O=C(/C=C/c1ccc(O)c(O)c1)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,KMQUGCQVIDIVLT-UHFFFAOYSA-N,,,, -NCGC00380736-01,,C/C=C(\C)[C@@H]1C(C)=C[C@@H]2[C@H]([C@@H]1/C=C/C=C/C(=O)O)[C@@H](C)CC[C@@H]2O,,-4.833,26.259,2.4,0,KNDPLJZJPQWOMQ-UHFFFAOYSA-N,14.689239,,, -NCGC00385872-01,,C=C1CC2OC(=O)C(=C)C2C(O)/C=C(\C)CCC1O,,-4.5738,-15.456,4.0,0,KNEQPJSDSYNUHP-UHFFFAOYSA-N,26.679476,,, -NCGC00385145-01,,COc1cc(CC2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O,,-4.8851,-13.571,4.0,0,KNFOHFRALRKTOJ-UHFFFAOYSA-N,13.029907,,, -NCGC00384800-01,,CC1(C)C2CC=C(COC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1C2,,-4.9851,-16.646,4.0,0,KNHGVVIGMKZOJB-UHFFFAOYSA-N,10.350023,,, -NCGC00347844-02,,NC1Nc2ccccc2C1(N)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC1=O,,-5.7851,10.379,4.0,0,KNSDITCTAHCCEB-UHFFFAOYSA-N,1.640368,,, -NCGC00386705-01,,CN(Cc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F,,,0.0,4.0,0,KNWXWQGSCZVUGX-UHFFFAOYSA-N,,,, -NCGC00380084-01,,C/C(=C\CCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3)CO,,-4.783,16.5,4.0,0,KOATXBNOVXBDJE-UHFFFAOYSA-N,16.481597,,, -NCGC00384739-01,,CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)(CO)C6O)C(C)(C)C5CCC43C)C2C1,,-5.7469,10.5,4.0,0,KOUFBTUZBVUMGC-UHFFFAOYSA-N,1.791164,,, -NCGC00386676-01,,O=C1CC2(CCCC2)[C@H](O)C(=O)N1CCCCN1CCN(c2ncccn2)CC1,,,0.0,4.0,0,KOZNAHJIJGCFJJ-UHFFFAOYSA-N,,,, -NCGC00381207-01,,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O,,,0.0,4.0,0,KPJIGLLMDBHXEB-UHFFFAOYSA-N,,,, -NCGC00485277-01,,COc1cc(C2CC(=O)Nc3c2cc(Br)c2ccccc32)cc(OC)c1OC,,,0.0,4.0,0,KPOXOTVERMGJQS-UHFFFAOYSA-N,,,, -NCGC00481428-01,,CCOP(=O)(Cc1ccc(C(=O)Nc2ccc(Br)cc2C#N)cc1)OCC,,-4.7351,20.0,2.4,0,KPRTURMJVWXURQ-UHFFFAOYSA-N,18.405232,,, -NCGC00379014-02,,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1,,,0.0,4.0,0,KPWSJANDNDDRMB-UHFFFAOYSA-N,,,, -NCGC00385566-01,,COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,,-5.783,-16.42,4.0,0,KPYQJVYNSWDFQU-UHFFFAOYSA-N,1.64816,,, -NCGC00380698-01,,CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)c(O)c3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,,-4.9851,-16.191,4.0,0,KQBFNIVRWYGXRN-UHFFFAOYSA-N,10.350023,,, -NCGC00370845-01,,COc1cc(Br)c([S+](=O)([O-])Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC,,-4.4738,25.663,2.4,0,KQCZCINJGIRLCD-UHFFFAOYSA-N,33.587471,,, -NCGC00346579-03,,Cc1ccccc1-n1c(Cn2ncc3c(N)ncnc32)nc2cccc(C)c2c1=O,,,0.0,4.0,0,KQDBVHKNIYROHU-UHFFFAOYSA-N,,,, -NCGC00179809-02,,C=C1C(=O)OC2CC(C)C(CCC(C)O)=CCC12,,,0.0,4.0,0,KQEADOUDJYBGFC-UHFFFAOYSA-N,,,, -NCGC00180814-02,,CC1=CCC[C@@H]2[C@@](C)(CCc3ccoc3)[C@H](C(=O)O)CC[C@@]12C,,,0.0,4.0,0,KQFDQVMJLKUUDA-UHFFFAOYSA-N,,,, -NCGC00385351-01,,O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1,,,0.0,4.0,0,KQIQKULTIAJZKL-UHFFFAOYSA-N,,,, -NCGC00387087-01,,CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c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c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C,,,0.0,4.0,0,KQWVAUSXZDRQPZ-UHFFFAOYSA-N,,,, -NCGC00345852-02,,CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12,,-4.5738,-10.436,4.0,0,KRIWIRSMQRQYJG-UHFFFAOYSA-N,26.679476,,, -NCGC00378677-01,,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,,-5.0738,16.03,4.0,0,KRNAOFGYEFKHPB-UHFFFAOYSA-N,8.436791,,, -NCGC00381414-01,,CC1CC(O)/C=C/C(O)C(O)CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,,-4.583,13.882,4.0,0,KRODDZHZLZSLCJ-UHFFFAOYSA-N,26.121572,,, -NCGC00371107-01,,CNc1cc(OC)c(C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@@H]2C)cc1Cl,,,0.0,4.0,0,KRVOJOCLBAAKSJ-UHFFFAOYSA-N,,,, -NCGC00488702-01,,COc1cccc(CNC(=O)C2=NC3SC=C(COCc4ccc(C(=O)O)cc4)C3C(=O)N2)c1,,-5.1507,23.078,2.4,0,KRVZBZOQWDISDX-UHFFFAOYSA-N,7.068747,,, -NCGC00386046-01,,C/C=C(/COC(=O)/C(C)=C/C)C(=O)OC/C=C/c1ccc(OC)cc1,,,0.0,4.0,0,KRXLVSZOLMEYHF-UHFFFAOYSA-N,,,, -NCGC00390544-02,,CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,,,0.0,4.0,0,KSGXQBZTULBEEQ-UHFFFAOYSA-N,,,, -NCGC00379171-01,,Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1,,-5.1238,15.155,4.0,0,KSNHHKZYKYNBEI-UHFFFAOYSA-N,7.519298,,, -NCGC00370961-01,,CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1,,-5.4738,12.5,4.0,0,KSNUCNRMDYJBKT-UHFFFAOYSA-N,3.358747,,, -NCGC00384794-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5C4CC[C@@]4(C)C5C[C@@H]5OC6(CC[C@@](C)(CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O6)[C@@H](C)[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,,-6.1475,12.5,4.0,0,KSQDOQZKXFUZMV-UHFFFAOYSA-N,0.712112,,, -NCGC00180043-02,,CN1C(=O)c2ccccc2NC(=O)C1Cc1ccccc1,,,0.0,4.0,0,KSQNKZMAMGACTL-UHFFFAOYSA-N,,,, -NCGC00386438-01,,CNc1cccc(CCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C3)n1,,-4.7738,19.846,4.0,0,KSSPHFGIOASRDE-UHFFFAOYSA-N,16.833612,,, -NCGC00386931-01,,CCn1nnnc1NCc1ccc(C(C)C)cc1,,,0.0,4.0,0,KTDWVPGNCOUOEH-UHFFFAOYSA-N,,,, -NCGC00250400-09,"NCGC00250400-12, NCGC00384190-02",C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,C[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,,15.276333333333332,4.0,0,KTEIFNKAUNYNJU-UHFFFAOYSA-N,18.887623, 5.323255,, -NCGC00024683-03,,C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21,,,0.0,4.0,0,KTEXNACQROZXEV-UHFFFAOYSA-N,,,, -NCGC00159456-16,,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,,-5.3738,11.593,4.0,0,KTUFNOKKBVMGRW-UHFFFAOYSA-N,4.228412,,, -NCGC00381319-01,,C=C1C(=O)OC2/C=C(\C)CC3C=C(CC/C=C(\C)CCC12)C(=O)O3,,-4.583,-13.714,4.0,0,KTYZKXFERQUCPX-UHFFFAOYSA-N,26.121572,,, -NCGC00402365-02,,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2[S+](=O)([O-])c2ccc(C)cc2)cc1,,-5.5238,15.602,4.0,0,KUBDPRSHRVANQQ-UHFFFAOYSA-N,2.993486,,, -NCGC00402368-02,NCGC00387802-01,COc1ncc(Nc2ncc([C@H](C)N3CCN([S+](C)(=O)[O-])CC3)cc2-c2nc(C)nc(N)n2)cc1F,COc1ncc(Nc2ncc([C@@H](C)N3CCN([S+](C)(=O)[O-])CC3)cc2-c2nc(C)nc(N)n2)cc1F,,0.0,4.0,0,KUGIFHQBIIHRIZ-UHFFFAOYSA-N,,,, -NCGC00385048-01,,C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,,,0.0,4.0,0,KUPPZVXLWANEJJ-UHFFFAOYSA-N,,,, -NCGC00485973-01,,CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)N[S+](=O)([O-])C1CC1,,-5.5238,13.5,4.0,0,KUQWGLQLLVFLSM-UHFFFAOYSA-N,2.993486,,, -NCGC00381456-01,,CC1(C)CCCC2(C)C(CO)C(CO)=CCC12,,,0.0,4.0,0,KUTDAKOPPDXZDV-UHFFFAOYSA-N,,,, -NCGC00379220-06,,OC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F,,,0.0,4.0,0,KVHKWAZUPPBMLL-UHFFFAOYSA-N,,,, -NCGC00390654-01,,COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O,,,0.0,4.0,0,KVHRYLNQDWXAGI-UHFFFAOYSA-N,,,, -NCGC00389372-02,,COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1CO,,-5.5238,20.5,4.0,0,KVLFRAWTRWDEDF-UHFFFAOYSA-N,2.993486,,, -NCGC00169773-02,,C=Cc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1,,,0.0,4.0,0,KVPBAPOAIIQDGQ-UHFFFAOYSA-N,,,, -NCGC00386664-02,,COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC,,,0.0,4.0,0,KVQVEZQDNHMQJV-UHFFFAOYSA-N,,,, -NCGC00385034-01,NCGC00179325-04,C[C@]1(OC(=O)/C=C/c2ccccc2)C[C@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,C[C@]1(OC(=O)/C=C/c2ccccc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,,-6.489,4.0,0,KVRQGMOSZKPBNS-UHFFFAOYSA-N,18.405232,,, -NCGC00389791-02,,Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1,,,0.0,4.0,0,KVWDHTXUZHCGIO-UHFFFAOYSA-N,,,, -NCGC00385806-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,,-5.8469,9.864,4.0,0,KVWTUWYHUKDWNS-UHFFFAOYSA-N,1.422772,,, -NCGC00253706-02,,COc1ccc(Cl)cc1C(=O)NCCc1ccc([S+](N)(=O)[O-])cc1,,,0.0,4.0,0,KVWWTCSJLGHLRM-UHFFFAOYSA-N,,,, -NCGC00384673-01,,CC(=O)O[C@@H]1CC2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@]3(C)C(=CC(=O)[C@@H]3c3ccoc3)[C@@]21C,,,0.0,4.0,0,KWAMDQVQFVBEAU-UHFFFAOYSA-N,,,, -NCGC00370913-02,,COc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1,,,0.0,4.0,0,KWDBQJRWPWTGPF-UHFFFAOYSA-N,,,, -NCGC00385720-01,,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,,-4.9351,-11.959,4.0,0,KWJHGUHLTYVPID-UHFFFAOYSA-N,11.612917,,, -NCGC00381289-01,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H]12,,-4.8351,38.163,3.0,0,KWXCZSMMAKGXBP-UHFFFAOYSA-N,14.619796,,, -NCGC00386306-06,,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1,,-4.5738,49.89,3.0,0,KXBDTLQSDKGAEB-UHFFFAOYSA-N,26.679476,,, -NCGC00389622-01,,Nc1nc(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2,,,0.0,4.0,0,KXMZDGSRSGHMMK-UHFFFAOYSA-N,,,, -NCGC00385959-01,,C/C=C1/CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1,,-4.583,30.699,2.4,0,KXUMNEWSLYWWIA-UHFFFAOYSA-N,26.121572,,, -NCGC00387131-01,,CC(=O)SCC(=O)c1ccc(N[S+](=O)([O-])c2ccc(OCCCN(C)C)cc2)nc1,,,0.0,4.0,0,KXWBUKMWZKTHCV-UHFFFAOYSA-N,,,, -NCGC00378753-01,,O=C(O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2,,-4.9238,58.029,2.2,1,KYHVWHYLKOHLKA-UHFFFAOYSA-N,11.917284,,, -NCGC00402235-03,,C[C@@H]1C[C@H](C)CN(CCC(=O)Nc2ccc(Br)cc2)C1,,,0.0,4.0,0,KYMDWKGHAZIHNA-UHFFFAOYSA-N,,,, -NCGC00390655-01,,FC(F)(F)c1ccc(Nc2nc(-c3c(C(F)(F)F)nc4ccccn34)cs2)cc1,,,0.0,4.0,0,KYPPJHVEENIEGO-UHFFFAOYSA-N,,,, -NCGC00385730-01,,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,,-5.4475,11.608,4.0,0,KYRFLECDBCSAMY-UHFFFAOYSA-N,3.569016,,, -NCGC00180557-02,,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC,,-4.8851,-20.0,4.0,0,KYVUMEGNMQDSHO-UHFFFAOYSA-N,13.029907,,, -NCGC00378927-02,,Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1,,,0.0,4.0,0,KYWWJENKIMRJBI-UHFFFAOYSA-N,,,, -NCGC00345883-04,,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,,,0.0,4.0,0,KYYIDSXMWOZKMP-UHFFFAOYSA-N,,,, -NCGC00159570-03,,OCc1ccc(-c2ccc(-c3ccc(CO)s3)o2)s1,,,0.0,4.0,0,KZENBFUSKMWCJF-UHFFFAOYSA-N,,,, -NCGC00384788-01,,C=C1C(=O)OC2/C=C(\CO)CC/C=C(\C=O)C(O)C(OC(=O)C(C)CC)C12,,-4.583,-10.632,4.0,0,KZJNKSIORXDWKH-UHFFFAOYSA-N,26.121572,,, -NCGC00018218-17,,CC1=NN(c2ccccc2)C(=O)C1,,-5.4738,81.144,1.1,1,KZQYIMCESJLPQH-UHFFFAOYSA-N,3.358747,,, -NCGC00386816-01,,N#Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1C(F)(F)F,,-5.4738,43.323,1.2,1,KZWUKANMYHSJLO-UHFFFAOYSA-N,3.358747,,, -NCGC00179906-03,,C=CC1(C)C=C2CCC3C(C)(C)C(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CCC3(C)C2CC1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O,,-6.4351,17.244,4.0,0,LABWQTNVUKYYIP-UHFFFAOYSA-N,0.367233,,, -NCGC00387821-03,,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,,,0.0,4.0,0,LAJAFFLJAJMYLK-UHFFFAOYSA-N,,,, -NCGC00347645-02,,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O,,-5.4851,20.575,4.0,0,LAJRJVDLKYGLOO-UHFFFAOYSA-N,3.272965,,, -NCGC00380287-01,,C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)O/C=C/[C@@](C)(O)C1=O,,-5.1351,20.403,4.0,0,LAJXCUNOQSHRJO-UHFFFAOYSA-N,7.327255,,, -NCGC00379071-01,,Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccccc1-c1cn2c(CN3CCOCC3)csc2n1,,,0.0,4.0,0,LAMQVIQMVKWXOC-UHFFFAOYSA-N,,,, -NCGC00385137-01,,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1(C)O,,,0.0,4.0,0,LARPFJIXBULVPK-UHFFFAOYSA-N,,,, -NCGC00385147-01,,OC[C@H]1O[C@@H](Oc2ccc(O)c3cccc(O)c23)[C@H](O)[C@@H](O)[C@@H]1O,,-5.183,35.398,2.2,1,LASMTIIWUCJLEH-UHFFFAOYSA-N,6.561442,,, -NCGC00380749-01,,C[C@@]12C[C@]3(O)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,LATYEZNGPQKAIK-UHFFFAOYSA-N,,,, -NCGC00347384-02,,C=C1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC=C5C[C@H](O[C@H]6OC[C@@H](O)C(O)[C@@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C[C@@H](O)[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,,-5.2969,26.582,2.4,0,LBBBWHJWPKKHAK-UHFFFAOYSA-N,5.048187,,, -NCGC00386945-01,,COc1ccc(NC(=O)c2ccc(-c3ccc(C(=N)N)cc3C)cc2)cc1N1CCN(C)CC1,,-4.5738,28.984,2.4,0,LBFHWQWAWLKTEK-UHFFFAOYSA-N,26.679476,,, -NCGC00380729-01,,CC1(C)C=CN2C(=O)C3=CCCN3C(=O)[C@@H]2C[C@@]12Nc1ccccc1C2=O,,-4.733,47.951,3.0,0,LBFQJHHYMJAUKS-UHFFFAOYSA-N,18.492656,,, -NCGC00384686-01,,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)C)O[C@H](C(=O)O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.7469,13.059,4.0,0,LBHYRBPEXITYTN-UHFFFAOYSA-N,1.791164,,, -NCGC00379107-01,NCGC00379107-02,CCn1c2ccccc2c2cc(CNC)ccc21,,,0.0,4.0,0,LBPNOEAFWYTTEB-UHFFFAOYSA-N,,,, -NCGC00384664-01,,COC1CCCC(C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1,,,0.0,4.0,0,LBVPDFGFLMFDPI-UHFFFAOYSA-N,,,, -NCGC00347653-02,,C=C(C)C1Cc2c(ccc3c2OCC(c2ccc(O)cc2O)C3)O1,,-4.583,22.897,4.0,0,LBZMXGLPRHGPRE-UHFFFAOYSA-N,26.121572,,, -NCGC00380890-01,,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CCC3(C)C1C2)OC4(C)CO,,-4.9351,40.333,3.0,0,LCDHGZGHZZLGHK-UHFFFAOYSA-N,11.612917,,, -NCGC00380910-01,,Cc1cc(CO)c(O)c(C(=O)CC2CC(=O)NC(=O)C2)c1,,-4.5238,-15.241,4.0,0,LCUSCMFPERKRCU-UHFFFAOYSA-N,29.934865,,, -NCGC00381554-06,,O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1,,,0.0,4.0,0,LCVIRAZGMYMNNT-UHFFFAOYSA-N,,,, -NCGC00385937-01,,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23,,-4.683,-13.225,4.0,0,LCXYLIXNKJSWEB-UHFFFAOYSA-N,20.749102,,, -NCGC00378702-01,,Cc1cn(C[C@H](N)C(=O)O)c(=O)n(Cc2cc(-c3ccccc3)sc2C(=O)O)c1=O,,,0.0,4.0,0,LCZDCKMQSBGXAH-UHFFFAOYSA-N,,,, -NCGC00385516-01,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@]12O,,-4.8851,-12.274,4.0,0,LDBMLOLBWUOZGG-UHFFFAOYSA-N,13.029907,,, -NCGC00179703-03,,C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12,,,0.0,4.0,0,LDCLXZSKVDYDBF-UHFFFAOYSA-N,,,, -NCGC00185848-02,,COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,,-5.2238,35.019,1.2,1,LDFAJFPHFKEJOI-UHFFFAOYSA-N,5.972791,,, -NCGC00351777-01,,FC(F)(F)c1cc(-c2ncn(/C=C\c3nnco3)n2)cc(C(F)(F)F)c1,,,0.0,4.0,0,LDFXTRYMMZGKIC-UHFFFAOYSA-N,,,, -NCGC00371124-02,,O=C(c1c2ccccc2cc2ccccc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1,,-5.2738,18.724,4.0,0,LDQKDRLEMKIYMC-UHFFFAOYSA-N,5.323255,,, -NCGC00386063-01,,CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C=CC(=O)C3(C)C1C2,,-4.783,50.75,3.0,0,LDVSKUDVSXXLAQ-UHFFFAOYSA-N,16.481597,,, -NCGC00167519-07,,O=C(O)CCn1c2c(c3ccccc31)C[C@H](N[S+](=O)([O-])c1ccc(F)cc1)CC2,,-4.7238,27.902,2.4,0,LDXDSHIEDAPSSA-UHFFFAOYSA-N,18.887623,,, -NCGC00484798-01,,Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1,,-4.5238,23.323,4.0,0,LDXYBEHACFJIEL-UHFFFAOYSA-N,29.934865,,, -NCGC00159482-03,,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,,,0.0,4.0,0,LEBVLXFERQHONN-UHFFFAOYSA-N,,,, -NCGC00408843-01,,Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C,,,0.0,4.0,0,LECZXZOBEZITCL-UHFFFAOYSA-N,,,, -NCGC00385225-01,NCGC00385093-01,O=C(/C=C\c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O,O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O,,-13.421,4.0,0,LEEDEKWKJVUWGA-UHFFFAOYSA-N,11.668077, 14.689239,, -NCGC00168832-02,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,,-6.0469,13.974,4.0,0,LEEYYHJQGXOXHR-UHFFFAOYSA-N,0.897709,,, -NCGC00408808-01,,COc1cccc(NC[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1,,,0.0,4.0,0,LEICNUMXFWNCSJ-UHFFFAOYSA-N,,,, -NCGC00485416-01,,NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1,,-5.4238,21.1,2.4,0,LEINOXRFIYQSFV-UHFFFAOYSA-N,3.768576,,, -NCGC00385095-01,,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C,,-5.8969,13.056,4.0,0,LELLSYYSZQISHN-UHFFFAOYSA-N,1.268047,,, -NCGC00386026-01,,C=C(CCC1C(C)(O)CCC2C(C)(C)C(O)CCC12C)C(O)CO,,,0.0,4.0,0,LEMHIBKCYLVJLL-UHFFFAOYSA-N,,,, -NCGC00168806-03,,C/C(=C/CO)CC[C@@H]1[C@@](C)(O)CCC2C(C)(C)CCC[C@]21C,,,0.0,4.0,0,LEOHDQKUMQKLMP-UHFFFAOYSA-N,,,, -NCGC00380920-01,,CC(=O)OC1C(O)CC2(C)C(CCC3(C)C2CC=C2C4C5(CCC(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)(OC5=O)C4(C)O)C(O)CC23C)C1(C)C,,-5.2507,34.959,3.0,0,LEQXEFGUWIFCPS-UHFFFAOYSA-N,5.614905,,, -NCGC00167971-03,,C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12,,,0.0,4.0,0,LERNTVKEWCAPOY-UHFFFAOYSA-N,,,, -NCGC00385607-01,,CCC(CC)C(=O)OC12C(OC(=O)C(C)C)C(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C,,-4.9351,18.622,4.0,0,LEXDMFDDGUTINX-UHFFFAOYSA-N,11.612917,,, -NCGC00347510-02,,C[C@@H]1O[C@@H](OC2C(CO)OC(OCC3OC(OC(=O)[C@]45CCC(C)(C)CC4C4=CCC6[C@@]7(C)CC[C@@H](O)[C@](C)(C(=O)O)C7CC[C@@]6(C)[C@]4(C)CC5)C(O)C(O)C3O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,,-6.0969,13.14,4.0,0,LEXLFIULVWKBPT-UHFFFAOYSA-N,0.800084,,, -NCGC00345838-04,,CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1,,,0.0,4.0,0,LEXMMFPAPDGYGZ-UHFFFAOYSA-N,,,, -NCGC00385878-01,,CC[C@@H]1C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@@H]12)[C@@H]43,,-4.6738,-12.016,4.0,0,LEYGRBGYJYVHJL-UHFFFAOYSA-N,21.192261,,, -NCGC00380991-01,,CCC1=C(C)C(=O)C(C)CC12C(=O)CCC2C(=O)O,,-4.6238,-15.123,4.0,0,LFDLVXYMKUPPOT-UHFFFAOYSA-N,23.778108,,, -NCGC00379246-01,,Cc1cc(-c2nc3cc(F)ccc3s2)ccc1NC(=O)[C@@H](N)CCCCN,,-4.4238,28.602,2.4,0,LFDOEFHQLNGBQQ-UHFFFAOYSA-N,37.685762,,, -NCGC00346448-06,,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2,,,0.0,4.0,0,LGGHDPFKSSRQNS-UHFFFAOYSA-N,,,, -NCGC00485006-01,,C=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C,,,0.0,4.0,0,LGQCVMYAEFTEFN-UHFFFAOYSA-N,,,, -NCGC00387478-01,,CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)N[S+](=O)([O-])c4ccc(Cl)s4)cc3)c(=O)c2cc1F,,,0.0,4.0,0,LGSDFTPAICUONK-UHFFFAOYSA-N,,,, -NCGC00390581-01,,Cc1c(Cl)cccc1[S+](=O)([O-])Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2,,-4.7238,35.0,2.2,1,LGUUETDTMQTHML-UHFFFAOYSA-N,18.887623,,, -NCGC00385750-01,,C/C(=C\C=C\C(C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C)C(=O)O,,-5.0351,-11.088,4.0,0,LGVFNUIOBMTGRA-UHFFFAOYSA-N,9.224468,,, -NCGC00381121-01,,CC1=CC2(O)/C=C/C(C)(O)C(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,,-4.6851,12.366,4.0,0,LGVOEFHRKCCZRE-UHFFFAOYSA-N,20.651011,,, -NCGC00390589-01,,CC[S+](=O)([O-])N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,,-5.1738,29.0,2.2,1,LHGUZCKPFXXVPV-UHFFFAOYSA-N,6.701581,,, -NCGC00390634-01,,CC(C)c1c2cc(-c3ccnc(N[C@H]4CC[C@H](NC5CCOCC5)CC4)n3)ccc2nn1C,,,0.0,4.0,0,LHIUZPIDLZYPRL-UHFFFAOYSA-N,,,, -NCGC00385866-02,,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,LHNFRFAOVVPESM-UHFFFAOYSA-N,,,, -NCGC00385472-01,,C/C=C(/C)C(=O)OC1C=C2C3C(C)C(C)C(OC(=O)C(C)C(C)O)CC3(C)CCC2(C)C2(C)CC(OC(C)=O)C3C(C)(C)C(O)C(=O)CC3(C)C12,,,0.0,4.0,0,LHQRIOQQQLCBMN-UHFFFAOYSA-N,,,, -NCGC00381263-01,,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13,,,0.0,4.0,0,LHYCMCBENMMKGY-UHFFFAOYSA-N,,,, -NCGC00485406-01,,O=C(O)c1cn(C2CC2)c2cc(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O,,,0.0,4.0,0,LHZDPJRHQVYKPA-UHFFFAOYSA-N,,,, -NCGC00344020-02,,CC(C)(C)OC(=O)N1CCC(OCc2nc(-c3ccncc3)no2)CC1,,-4.4238,12.359,4.0,0,LHZWKWCEAXQUMX-UHFFFAOYSA-N,37.685762,,, -NCGC00385149-01,,COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccccc3/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC,,-4.7351,23.737,2.4,0,LIBPIQPLFSFCQV-UHFFFAOYSA-N,18.405232,,, -NCGC00384720-01,,C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@]3(O)C[C@H]12,,,0.0,4.0,0,LIDPBIULZNRIJE-UHFFFAOYSA-N,,,, -NCGC00179866-03,,C/C(=C\CCC(C)C1CC(O)C2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35CC(O)C12C)C(=O)O,,,0.0,4.0,0,LIFSGPPJRHEFEY-UHFFFAOYSA-N,,,, -NCGC00385045-01,,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O,,-4.783,23.337,2.4,0,LIGLPZJMSAQJSF-UHFFFAOYSA-N,16.481597,,, -NCGC00179885-03,,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,,-4.9007,13.171,4.0,0,LIIOJBIJVPGVGO-UHFFFAOYSA-N,12.570207,,, -NCGC00388035-03,,Cc1ccc(C)c(OCCn2cc(C(=O)O)c3ccccc32)c1,,,0.0,4.0,0,LILIWWFBJKBUCO-UHFFFAOYSA-N,,,, -NCGC00180572-02,,CC1=CC2OC3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O,,,0.0,4.0,0,LINOMUASTDIRTM-UHFFFAOYSA-N,,,, -NCGC00346702-05,,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,,,0.0,4.0,0,LIOLIMKSCNQPLV-UHFFFAOYSA-N,,,, -NCGC00263180-07,,CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1,,-4.4238,-14.399,4.0,0,LIRYPHYGHXZJBZ-UHFFFAOYSA-N,37.685762,,, -NCGC00387491-01,,CNc1ccc([N+](=O)[O-])cc1-n1cnc(-c2ccc(C(F)(F)F)cc2)c1,,,0.0,4.0,0,LITXVDAFEYLWQE-UHFFFAOYSA-N,,,, -NCGC00385920-01,,C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@H]4C(=O)OC,,,0.0,4.0,0,LITYYRLWHAQJQS-UHFFFAOYSA-N,,,, -NCGC00180868-02,,COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,,-4.833,-13.84,4.0,0,LIVNOUBJFOXZOR-UHFFFAOYSA-N,14.689239,,, -NCGC00485370-01,,Cc1cccc(NC(=O)N[C@H]2CN(C)c3ccccc3C(c3ccccc3)=N2)c1,,,0.0,4.0,0,LIVVMCBMGZZRRY-UHFFFAOYSA-N,,,, -NCGC00183842-01,,CC(C)(C)NC[C@H](O)c1ccc(O)cc1Cl,,,0.0,4.0,0,LIXBJWRFCNRAPA-UHFFFAOYSA-N,,,, -NCGC00408905-01,,O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1,,-4.6238,13.266,4.0,0,LIYLTQQDABRNRX-UHFFFAOYSA-N,23.778108,,, -NCGC00371094-01,,CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21,,,0.0,4.0,0,LJBBMCNHIUJBDU-UHFFFAOYSA-N,,,, -NCGC00169406-02,,O=C(O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc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c1ccnc2ccc(OC)cc12,CC[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,,-14.389,4.0,0,LJOQGZACKSYWCH-UHFFFAOYSA-N,26.121572, 18.492656,, -NCGC00386910-01,,O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c(Cl)c1)c1ccccn1,,,0.0,4.0,0,LJUABYFUJVRUSJ-UHFFFAOYSA-N,,,, -NCGC00180662-03,,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O,,-4.833,-10.429,4.0,0,LJUJJGHPDOTAAY-UHFFFAOYSA-N,14.689239,,, -NCGC00371087-01,,O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Br)cc4)c(F)c3)nc2c1,,,0.0,4.0,0,LKBXWNYXDMSFQU-UHFFFAOYSA-N,,,, -NCGC00483928-01,,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N([C@H]1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,,-6.1738,9.632,4.0,0,LKEGXJXRNBALBV-UHFFFAOYSA-N,0.670158,,, -NCGC00167977-09,,CC(O)(C[S+](=O)([O-])c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,,,0.0,4.0,0,LKJPYSCBVHEWIU-UHFFFAOYSA-N,,,, -NCGC00385844-01,,CC(C)(O)C1CCC2(C)CCCC(C)(O)C2C1,,,0.0,4.0,0,LKKDASYGWYYFIK-UHFFFAOYSA-N,,,, -NCGC00386045-01,,C/C=C(/COC(=O)/C(C)=C/C)C(=O)OC(CC)c1ccc(OC)c(OC)c1,,,0.0,4.0,0,LKOARHYUMOKAPJ-UHFFFAOYSA-N,,,, -NCGC00170013-03,,CC(C)(O)C1=CCC23COC(C2)C(O)(C(=O)O)CCC13,,-4.6238,-12.447,4.0,0,LKOCXGZSSYQSLN-UHFFFAOYSA-N,23.778108,,, -NCGC00485485-01,,CCCn1cnc2c(NCc3ccccc3)nc(N[C@H](CC)CO)nc21,,-4.5238,74.625,2.2,1,LKXPLOHGQSEPEM-UHFFFAOYSA-N,29.934865,,, -NCGC00371151-06,,CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1,,-4.5738,35.334,2.4,0,LLCRBOWRJOUJAE-UHFFFAOYSA-N,26.679476,,, -NCGC00384629-01,,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,LLEMMFPELBNINR-UHFFFAOYSA-N,,,, -NCGC00016819-06,,COc1ccc2c(c1)C(=O)N(CCc1ccc([S+](=O)([O-])NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,,-5.4238,20.222,4.0,0,LLJFMFZYVVLQKT-UHFFFAOYSA-N,3.768576,,, -NCGC00347834-02,,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,,-4.633,-12.762,4.0,0,LLKIVVHUJOPYIV-UHFFFAOYSA-N,23.280875,,, -NCGC00384801-01,,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,,-5.2969,15.75,4.0,0,LLPWNQMSUYAGQI-UHFFFAOYSA-N,5.048187,,, -NCGC00263101-07,,COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1,,-5.3738,30.0,3.0,0,LLVZBTWPGQVVLW-UHFFFAOYSA-N,4.228412,,, -NCGC00381751-02,,CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCN)c1ccccc1,,,0.0,4.0,0,LLXISKGBWFTGEI-UHFFFAOYSA-N,,,, -NCGC00485671-01,,CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCN)C(C)(C)C,,,0.0,4.0,0,LMIQCBIEAHJAMZ-UHFFFAOYSA-N,,,, -NCGC00169806-03,,C=CC(C)(O)CC[C@H]1C(=C)CCC2[C@](C)(C(=O)O)CCC[C@@]21C,,,0.0,4.0,0,LMODNMXJBXUOQF-UHFFFAOYSA-N,,,, -NCGC00378906-02,,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,,-5.4738,11.818,4.0,0,LNDDRUPAICPXIN-UHFFFAOYSA-N,3.358747,,, -NCGC00386934-01,,O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O,,-4.5738,24.913,4.0,0,LNENLABLFGGAFF-UHFFFAOYSA-N,26.679476,,, -NCGC00351483-07,,Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc([S+](C)(=O)[O-])c1F,,-4.8238,13.5,4.0,0,LNFBAYSBVQBKFR-UHFFFAOYSA-N,15.002972,,, -NCGC00386219-06,,COc1ccc(N[S+](=O)([O-])c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1,,,0.0,4.0,0,LOCQRDBFWSXQQI-UHFFFAOYSA-N,,,, -NCGC00385109-01,,C=C1C(=O)OC2/C=C(\CO)CC/C=C(\C=O)C(OC)C(OC(=O)C(C)CC)C12,,,0.0,4.0,0,LOFBWESEBFUNJU-UHFFFAOYSA-N,,,, -NCGC00485570-01,,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)c(I)c4)ncnc32)[C@H](O)[C@@H]1O,,,0.0,4.0,0,LOGOEBMHHXYBID-UHFFFAOYSA-N,,,, -NCGC00385589-01,,CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(C(C)O)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O,,,0.0,4.0,0,LOHHRJVRAMTARJ-UHFFFAOYSA-N,,,, -NCGC00380937-01,,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)C(=O)[C@]1(C)C1CC[C@]3(C)C(CC(=O)O[C@H]3c3ccoc3)[C@]13O[C@@H]32,,-5.0507,19.362,4.0,0,LOOFGUAWTZPQEG-UHFFFAOYSA-N,8.899025,,, -NCGC00381330-01,,COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO,,-4.7351,-16.601,4.0,0,LOUBNBRAJPSMEC-UHFFFAOYSA-N,18.405232,,, -NCGC00274071-01,NCGC00384512-01,C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2C(O)c1ccnc2ccc(OC)cc12,,-7.419,4.0,0,LOUPRKONTZGTKE-UHFFFAOYSA-N,, 20.749102,, -NCGC00380106-01,,C/C=C(\C)C(=O)O[C@H]1[C@@H](O[C@]2(COC(=O)CC(C)C)O[C@H](COC(=O)C(C)CC)[C@@H](OC(C)=O)[C@@H]2O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O,,-5.2007,10.493,4.0,0,LPCRSLMVMNEPGT-UHFFFAOYSA-N,6.300027,,, -NCGC00386427-01,,C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1,,,0.0,4.0,0,LPFWVDIFUFFKJU-UHFFFAOYSA-N,,,, -NCGC00386162-02,,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,,-5.1351,19.505,4.0,0,LPLVUJXQOOQHMX-UHFFFAOYSA-N,7.327255,,, -NCGC00169681-03,,O=C(OCC1=CC(O)C2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12)c1ccccc1,,,0.0,4.0,0,LPLWWIHUJXWQSS-UHFFFAOYSA-N,,,, -NCGC00017394-11,NCGC00180829-02,C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,C[C@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)C4C(CC[C@]3(O)C2)[C@@]2(O)CC[C@H](C3=CC(=O)OC3)[C@@]2(C)C[C@H]4O)[C@@H](O)[C@@H](O)[C@H]1O,,-8.054,4.0,0,LPMXVESGRSUGHW-UHFFFAOYSA-N,, 7.931265,, -NCGC00384786-01,,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C(C)C(=O)CC12,,-4.683,-20.741,4.0,0,LPOVXLVQNSEZGE-UHFFFAOYSA-N,20.749102,,, -NCGC00370714-02,,CC(C)(C)C1CCN(C(=O)n2ncc(C(O)(c3ccccc3)c3ccccc3)n2)CC1,,,0.0,4.0,0,LPTMHNPBMQCQPG-UHFFFAOYSA-N,,,, -NCGC00371128-04,,O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(-c2cccc(F)c2)nc1,,,0.0,4.0,0,LPUCBGGXXIUBAZ-UHFFFAOYSA-N,,,, -NCGC00386723-01,,CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1,,-4.7738,37.779,2.2,1,LQHDJQIMETZMPH-UHFFFAOYSA-N,16.833612,,, -NCGC00380402-01,,COC(=O)CCC1(C)C(C(C)(C)O)C(O)CC2(C)Oc3c(C)c4c(c(OC)c3CC21)C(=O)OC4,,,0.0,4.0,0,LQLBJBHPDHBGLH-UHFFFAOYSA-N,,,, -NCGC00351550-03,,CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1,,,0.0,4.0,0,LQPGVGSKBNXQDU-UHFFFAOYSA-N,,,, -NCGC00380518-01,,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)[C@H](OC(C)=O)C(OC(=O)C(C)CC)C12,,,0.0,4.0,0,LQQVURUBFJKELJ-UHFFFAOYSA-N,,,, -NCGC00384804-01,,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1,,,0.0,4.0,0,LQUPEGJECBPTCO-UHFFFAOYSA-N,,,, -NCGC00347813-02,,COc1cc(C)c(C(=O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1,,-4.9351,-15.141,4.0,0,LQYPUZKOEZWGBX-UHFFFAOYSA-N,11.612917,,, -NCGC00381404-01,,CC1(C)CCCC2(C)C=C(C(=O)O)C(O)CC12,,,0.0,4.0,0,LQZXAHKUYJVAAR-UHFFFAOYSA-N,,,, -NCGC00180624-03,,COc1ccc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)cc1O,,-4.6851,11.063,4.0,0,LRHHPZILMPIMIY-UHFFFAOYSA-N,20.651011,,, -NCGC00021925-05,,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,,,0.0,4.0,0,LRJOMUJRLNCICJ-UHFFFAOYSA-N,,,, -NCGC00384981-01,,C=C1C(OC2OCC(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\CO,,-4.9351,25.5,2.4,0,LRKGVEXMBFESEF-UHFFFAOYSA-N,11.612917,,, -NCGC00485087-01,,Fc1cccc(CN(C2=NCCN2)c2c(Cl)cccc2Cl)c1,,,0.0,4.0,0,LRNDDTBEQUWZOZ-UHFFFAOYSA-N,,,, -NCGC00387878-01,,O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1,,-4.4738,12.0,4.0,0,LRULVYSBRWUVGR-UHFFFAOYSA-N,33.587471,,, -NCGC00381034-01,,CC12CC(O)C(O)C=C1c1cc(O)cc(O)c1C(=O)O2,,,0.0,4.0,0,LRVMOUROAVXZBI-UHFFFAOYSA-N,,,, -NCGC00386129-03,,Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](CN2CCCC2)C1,,-5.1238,11.5,4.0,0,LSFLAQVDISHMNB-UHFFFAOYSA-N,7.519298,,, -NCGC00384639-01,,O=C1NC(Cc2ccc(O)cc2)C(=O)N2CCCC12,,,0.0,4.0,0,LSGOTAXPWMCUCK-UHFFFAOYSA-N,,,, -NCGC00381234-01,,C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12,,-6.0469,9.73,4.0,0,LSHAJDRFVTXNOB-UHFFFAOYSA-N,0.897709,,, -NCGC00380777-01,,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1,,-5.6975,17.984,4.0,0,LSJHBSMFQYTUER-UHFFFAOYSA-N,2.007005,,, -NCGC00386768-04,,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1,,,0.0,4.0,0,LSPJXCGEFJDMHA-UHFFFAOYSA-N,,,, -NCGC00386185-01,,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],,,0.0,4.0,0,LSQZJLSUYDQPKJ-UHFFFAOYSA-N,,,, -NCGC00380117-01,,CC1=CC2/C=C(\C)CCC3OC(C)(C)OC3CCC(=O)C23C(=O)NC(CC(C)C)C3C1C,,-5.4351,16.0,4.0,0,LSWAGZSQKSSVQE-UHFFFAOYSA-N,3.672327,,, -NCGC00346675-03,,CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,,-5.5238,18.5,4.0,0,LSXUTRRVVSPWDZ-UHFFFAOYSA-N,2.993486,,, -NCGC00351541-01,,COC(=O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1,,,0.0,4.0,0,LTHOPIBLRVRXLD-UHFFFAOYSA-N,,,, -NCGC00390661-01,,C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C4CC4)c(Cl)cc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c1ccccc1C(=O)Nc1ccc(CCO)cc1)c1ccc([N+](=O)[O-])cc1,,-4.5238,-10.454,4.0,0,LTWQQWSXYYXVGA-UHFFFAOYSA-N,29.934865,,, -NCGC00389240-01,,CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,,-4.7738,26.735,2.4,0,LTXREWYXXSTFRX-UHFFFAOYSA-N,16.833612,,, -NCGC00387826-01,,c1ccc(Cn2c(-c3ccc(OCC(C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1,,-5.1238,14.92,4.0,0,LTZKEDSUXKTTTC-UHFFFAOYSA-N,7.519298,,, -NCGC00380529-01,,CC1CC=C2C1CC1(O)C(=O)CC2(C)C1(C)CO,,-4.4238,31.699,2.4,0,LUADJIBUFOIMNV-UHFFFAOYSA-N,37.685762,,, -NCGC00183862-01,,COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,,,0.0,4.0,0,LUBHDINQXIHVLS-UHFFFAOYSA-N,,,, -NCGC00346483-05,NCGC00389718-02,Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12,Cc1c(NC(=O)OCC2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12,-5.5238,14.574000000000002,4.0,0,LUJZZYWHBDHDQX-UHFFFAOYSA-N,2.993486,,, -NCGC00402347-02,,COc1cccc(C(=O)N2CCN(C(=O)COc3cccc(C)c3)CC2)c1OC,,-4.5238,39.153,3.0,0,LUMCNRKHZRYQOV-UHFFFAOYSA-N,29.934865,,, -NCGC00347519-02,,CC(=O)OC(C)C(C)(O)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(C)=O,,,0.0,4.0,0,LUNCZNVVYHFMOQ-UHFFFAOYSA-N,,,, -NCGC00386579-01,,COc1cc(N2CCN(C)CC2)ccc1N,,-6.1238,23.5,1.4,0,LUYPGLRYFIVYTH-UHFFFAOYSA-N,0.75193,,, -NCGC00181132-03,,O=C(CC1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,,,0.0,4.0,0,LVASCWIMLIKXLA-UHFFFAOYSA-N,,,, -NCGC00385680-01,,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,,-4.5738,-12.668,4.0,0,LVFCLUMIBMHAFL-UHFFFAOYSA-N,26.679476,,, -NCGC00380661-01,,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,,,0.0,4.0,0,LVOGPECZHVNNHD-UHFFFAOYSA-N,,,, -NCGC00344077-02,,Cc1oc([S+](=O)([O-])N2CCCCC2)cc1NC(=O)Nc1ccccc1,,,0.0,4.0,0,LVOVQRPAMXCXTM-UHFFFAOYSA-N,,,, -NCGC00485509-01,,CC(=O)O[C@H]1CC[C@@]2(CI)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1,,,0.0,4.0,0,LVQSCLBKGHGMFF-UHFFFAOYSA-N,,,, -NCGC00385246-01,,CC(CCC1(O)OC2CC3C4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C2C1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-6.0969,15.0,4.0,0,LVTJOONKWUXEFR-UHFFFAOYSA-N,0.800084,,, -NCGC00408804-01,,C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1,,,0.0,4.0,0,LVVHEFJXPXAUDD-UHFFFAOYSA-N,,,, -NCGC00263185-09,,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,,-5.1238,15.026,4.0,0,LVXJQMNHJWSHET-UHFFFAOYSA-N,7.519298,,, -NCGC00386831-01,,CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(Br)cc2C(=O)O)cc1,,,0.0,4.0,0,LWAMRPSNUXYBFU-UHFFFAOYSA-N,,,, -NCGC00370879-01,,CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1,,-4.5738,52.536,2.2,1,LWANFAFTTOKZAX-UHFFFAOYSA-N,26.679476,,, -NCGC00385309-01,,C/C1=C\CCC2=C[C@@H](OC2=O)c2c(C)coc2C1,,-4.4238,13.578,4.0,0,LWCKQMHMTSRRAA-UHFFFAOYSA-N,37.685762,,, -NCGC00381179-01,,O=C1OC(c2ccc(O)cc2)C(O)=C1Cc1ccccc1,,-4.3738,29.182,2.4,0,LWFHPAYKXKICBE-UHFFFAOYSA-N,42.284121,,, -NCGC00371019-02,,COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1,,-5.3738,27.864,1.4,0,LWJGMYMNSNVCEM-UHFFFAOYSA-N,4.228412,,, -NCGC00378667-01,,CCn1c(-c2nonc2N)nc2c(C#CCO)ncc(OCCCN)c21,,,0.0,4.0,0,LWLOLQIXHMFYND-UHFFFAOYSA-N,,,, -NCGC00384796-01,,CC1(O)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C21,,,0.0,4.0,0,LWORTIDRRYUBBP-UHFFFAOYSA-N,,,, -NCGC00485008-01,NCGC00485923-01,C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,,26.605,2.4,0,LWQQLNNNIPYSNX-UHFFFAOYSA-N,15.002972, 16.833612,, -NCGC00380871-01,,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1ccc(O)c(O)c1,,,0.0,4.0,0,LWSJXQHGEHCKGM-UHFFFAOYSA-N,,,, -NCGC00378821-01,,C#CCN(Cc1cc2c(=O)n(C)c(CN3CCN(C)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1,,-5.3738,32.472,2.4,0,LWTCFUSGPRGUBX-UHFFFAOYSA-N,4.228412,,, -NCGC00380873-01,,CC1OC(OC2C(O)C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6CC(C)(C)CC(O)C6(C)CCC45C)C3(C)C)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O,,-5.9969,15.0,4.0,0,LXAMCLNOVGHDMD-UHFFFAOYSA-N,1.007246,,, -NCGC00347949-11,,COc1ccc(CCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1OC,,,0.0,4.0,0,LXFKEVQQSKQXPR-UHFFFAOYSA-N,,,, -NCGC00384758-01,,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C,,,0.0,4.0,0,LXLRCWVAWYFQIU-UHFFFAOYSA-N,,,, -NCGC00385632-01,,CC1(C)C[C@H]2C=C(C=O)[C@]3(C(=O)O)C[C@]3(C)[C@H]2C1,,-4.5238,41.732,3.0,0,LYCAYVFJYBYYTE-UHFFFAOYSA-N,29.934865,,, -NCGC00402250-03,,Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn3c2NC[C@@H](CO)C3)ccc1=O,,,0.0,4.0,0,LYHNSWOZRDSWLX-UHFFFAOYSA-N,,,, -NCGC00370905-02,,CN1CCC(c2cn(C)c3ccc(O[S+](=O)([O-])c4c(F)cccc4F)cc23)CC1,,-4.5238,49.359,3.0,0,LYHNZWIPSZUYDT-UHFFFAOYSA-N,29.934865,,, -NCGC00380271-01,,CC1=CC(=O)CC(C)(C)C1CCC(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,LYJZPTUVRHPVNB-UHFFFAOYSA-N,,,, -NCGC00402357-02,,CCCC1(c2ccccc2)NC(=O)N(CC(=O)N(C)Cc2c(F)cccc2Cl)C1=O,,-4.9738,12.659,4.0,0,LYOOCPLGHJKLEG-UHFFFAOYSA-N,10.621291,,, -NCGC00092288-05,,Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2,,,0.0,4.0,0,LZAXPYOBKSJSEX-UHFFFAOYSA-N,,,, -NCGC00384837-01,,CC1(O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3,,,0.0,4.0,0,LZAZGDZVFQSCFO-UHFFFAOYSA-N,,,, -NCGC00381155-01,,COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1C1=CC(=O)OC1CC(=O)O,,-4.633,16.914,4.0,0,LZDLOICWXKFSMI-UHFFFAOYSA-N,23.280875,,, -NCGC00381367-01,,CC(=O)OC(CSC1CCC(=O)OC(C)CCC(=O)C1)C(=O)O,,,0.0,4.0,0,LZFAKLRMOSESLF-UHFFFAOYSA-N,,,, -NCGC00380552-01,,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,,-4.683,17.789,4.0,0,LZGVQJDYLAUCGI-UHFFFAOYSA-N,20.749102,,, -NCGC00347650-02,,COc1ccc2c(c1)OC[C@]1(O)c3cc4c(cc3O[C@H]21)OCO4,,,0.0,4.0,0,LZMRDTLRSDRUSU-UHFFFAOYSA-N,,,, -NCGC00347740-02,,CC(=O)OC1CC(O)C(C)(C)C2CC(OC(C)=O)C3(C)C(CCC4(C)C(c5ccoc5)C(=O)C5OC543)C12C,,-5.5351,14.93,4.0,0,LZMUZSFHEIXIJR-UHFFFAOYSA-N,2.917033,,, -NCGC00381448-01,,CC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)C(=O)O,,-4.3738,-11.0,4.0,0,LZNVQLZWBFBDBG-UHFFFAOYSA-N,42.284121,,, -NCGC00380964-01,,CC(CC12CCCN1C(=O)C1CCCN1C2=O)OC(N)=O,,-4.583,-19.363,4.0,0,LZRMGGWCVAVBJA-UHFFFAOYSA-N,26.121572,,, -NCGC00378899-03,,O=[S+]([O-])(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1,,,0.0,4.0,0,LZWUNZRMANFRAO-UHFFFAOYSA-N,,,, -NCGC00351745-02,,Fc1ccc2nc(CCC#Cc3ccccn3)cn2c1,,-5.0738,15.924,4.0,0,LZXMUJCJAWVHPZ-UHFFFAOYSA-N,8.436791,,, -NCGC00380579-01,,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(OC(=O)/C=C\c1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,,-5.1507,-11.603,4.0,0,LZXXRASHAINSDN-UHFFFAOYSA-N,7.068747,,, -NCGC00379208-01,,Fc1cc(I)ccc1Nc1c(-c2nnc(NCCN3CCOCC3)o2)ccc(F)c1F,,,0.0,4.0,0,LZZYEMSEMRUPIM-UHFFFAOYSA-N,,,, -NCGC00386837-01,,COc1ccc(C)c2sc(NC(=O)c3ccncc3)nc12,,,0.0,4.0,0,MADRUEVBYJEFFT-UHFFFAOYSA-N,,,, -NCGC00387766-01,,Oc1cccc(C2NC(=S)Nc3cccc(F)c32)c1,,,0.0,4.0,0,MAEYCDNDKNPNQJ-UHFFFAOYSA-N,,,, -NCGC00381261-01,,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,,-4.583,29.486,2.4,0,MAIBJLULESJFCV-UHFFFAOYSA-N,26.121572,,, -NCGC00387110-02,,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1,,-5.2238,17.653,4.0,0,MAKMQGKJURAJEN-UHFFFAOYSA-N,5.972791,,, -NCGC00169701-03,,COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O,,-4.583,11.456,4.0,0,MATGKVZWFZHCLI-UHFFFAOYSA-N,26.121572,,, -NCGC00169037-02,,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,,-4.8351,-11.586,4.0,0,MAUAGULXOHJIER-UHFFFAOYSA-N,14.619796,,, -NCGC00346486-05,,CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12,,,0.0,4.0,0,MAUCONCHVWBMHK-UHFFFAOYSA-N,,,, -NCGC00180737-03,,COc1cc(C)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1,,-4.7351,41.517,3.0,0,MAWCJLLSYLMLHT-UHFFFAOYSA-N,18.405232,,, -NCGC00380247-01,,CC1(C)OC(=O)C=C[C@@]2(C)C1CC(=O)[C@]1(C)C2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321,,,0.0,4.0,0,MAYJEFRPIKEYBL-UHFFFAOYSA-N,,,, -NCGC00386364-05,,O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1,,,0.0,4.0,0,MBBCVAKAJPKAKM-UHFFFAOYSA-N,,,, -NCGC00273984-05,,CCn1c(-c2nonc2N)nc2cncc(CNC3CCNCC3)c21,,,0.0,4.0,0,MBCJUIJWPYUEBX-UHFFFAOYSA-N,,,, -NCGC00344513-02,,CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21,,-5.2238,26.207,2.4,0,MBGVUMXBUGIIBQ-UHFFFAOYSA-N,5.972791,,, -NCGC00095344-03,,CC1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1,,-4.733,30.854,2.4,0,MBMQEIFVQACCCH-UHFFFAOYSA-N,18.492656,,, -NCGC00381276-01,,C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O,,-4.9851,-18.451,4.0,0,MBPFTSPFFNRGLA-UHFFFAOYSA-N,10.350023,,, -MLS000033224-02,,O=S(=O)(c1ccc(S(=O)(=O)n2cnc3ccccc32)cc1)N1CCCCCC1,,,0.0,4.0,0,MBQGJBHYBFJZPW-UHFFFAOYSA-N,,,, -NCGC00179912-02,,CC1CCC2(NC1)OC1CC3C4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,,-5.3469,28.0,2.4,0,MBWUSSKCCUMJHO-UHFFFAOYSA-N,4.499201,,, -NCGC00384684-01,,C[C@H](O)[C@H](O)/C=C/c1cccc(O)c1CO,,,0.0,4.0,0,MCAIMPGCWVIODY-UHFFFAOYSA-N,,,, -NCGC00385110-01,,CC(CCO)CCC1C2(C)CCCC(C)(C)C2CC[C@@]1(C)O,,,0.0,4.0,0,MCHQEVJMCLOQAZ-UHFFFAOYSA-N,,,, -NCGC00485986-01,,CC1OC2O[C@H]3[C@@H](OCC(O)[C@H]3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O[C@@H]7OC[C@H](OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)[C@@H](O)[C@H]7O)C(C)(CO)C6CCC5(C)C3(C)CC4,,-5.7851,14.7,4.0,0,MCPFEAJYKIXPQF-UHFFFAOYSA-N,1.640368,,, -NCGC00378968-01,,CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1,,-4.4238,52.868,3.0,0,MCPUZZJBAHRIPO-UHFFFAOYSA-N,37.685762,,, -NCGC00169132-02,,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,,-5.4851,29.046,1.2,1,MDFZYGLOIJNNRM-UHFFFAOYSA-N,3.272965,,, -NCGC00165865-03,,OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,,,0.0,4.0,0,MDLAAYDRRZXJIF-UHFFFAOYSA-N,,,, -NCGC00387212-05,,CCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCCC)cc2)c(O)c2ccccc21,,,0.0,4.0,0,MDLUYYGRCGDKGL-UHFFFAOYSA-N,,,, -NCGC00485403-01,,Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)OC(C)(C)C3)n1,,-5.5238,26.0,1.4,0,MDMLUBFZTGYEGP-UHFFFAOYSA-N,2.993486,,, -NCGC00370898-03,,COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,,,0.0,4.0,0,MDNWGCQSCGNTKH-UHFFFAOYSA-N,,,, -NCGC00345858-02,,N#CC1(c2cccc(C(=O)Nc3cc(Oc4ccc5nc(NC(=O)C6CC6)sc5n4)ccc3F)c2Cl)CC1,,,0.0,4.0,0,MDPMAXSABUPRJI-UHFFFAOYSA-N,,,, -NCGC00390241-01,,CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1,,-5.2238,11.28,4.0,0,MDSQOJYHHZBZKA-UHFFFAOYSA-N,5.972791,,, -NCGC00485404-01,,CCCCCc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1,,,0.0,4.0,0,MDVFITMPFHDRBZ-UHFFFAOYSA-N,,,, -NCGC00346677-07,,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-],,,0.0,4.0,0,MDZCSIDIPDZWKL-UHFFFAOYSA-N,,,, -NCGC00385682-01,,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C2C1,,-4.8851,25.676,4.0,0,MDZKJHQSJHYOHJ-UHFFFAOYSA-N,13.029907,,, -NCGC00370977-01,,O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1,,,0.0,4.0,0,MEAQCLPMSVEOQF-UHFFFAOYSA-N,,,, -NCGC00166307-06,,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,,-4.5738,34.408,2.4,0,MECHNRXZTMCUDQ-UHFFFAOYSA-N,26.679476,,, -NCGC00378719-01,,N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,,,0.0,4.0,0,MEEJEEVTIVAOJP-UHFFFAOYSA-N,,,, -NCGC00485915-01,,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,,,0.0,4.0,0,MEFKEPWMEQBLKI-UHFFFAOYSA-O,,,, -NCGC00384185-01,,CC(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,,,0.0,4.0,0,MEJKZYOOTMLMBA-UHFFFAOYSA-N,,,, -NCGC00387496-01,,Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1,,,0.0,4.0,0,MENNDDDTIIZDDN-UHFFFAOYSA-N,,,, -NCGC00370969-01,,N#Cc1ccc([C@H]2CCCC[C@H]2O)cc1C(F)(F)F,,,0.0,4.0,0,MENRRRXHFQYXDW-UHFFFAOYSA-N,,,, -NCGC00378563-01,,CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,,,0.0,4.0,0,MEOYFIHNRBNEPI-UHFFFAOYSA-N,,,, -NCGC00180745-02,,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,,-4.7351,24.0,2.4,0,MEUCDRGPRSOAHE-UHFFFAOYSA-N,18.405232,,, -NCGC00179629-03,,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12,,-4.5238,64.1,3.0,0,MEZIVKABOVFXMK-UHFFFAOYSA-N,29.934865,,, -NCGC00370713-04,,O=c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c(=O)n1C1CCCCC1,,-8.0238,8.0,4.0,0,MFABFKUNLDYKGH-UHFFFAOYSA-N,0.009466,,, -NCGC00168892-03,,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O,,,0.0,4.0,0,MFIJTASICGGFJA-UHFFFAOYSA-N,,,, -NCGC00387448-01,,CN(C)c1cccc(Oc2cnc(Nc3cccc(O)c3)nc2)c1,,,0.0,4.0,0,MFPAAKZZUIRMKR-UHFFFAOYSA-N,,,, -NCGC00345791-09,,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2[S+](=O)([O-])C(C)C)n1,,-5.4738,37.836,1.2,1,MGGBYMDAPCCKCT-UHFFFAOYSA-N,3.358747,,, -NCGC00385063-01,,COC1CC(OC2CCC3(C)C(=CCC4C3C(OC(C)=O)C(OC(=O)/C=C/c3ccccc3)C3(C)C(C(C)O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(OC)C2O)C(C)O1,,,0.0,4.0,0,MGHQQSZBGVERQF-UHFFFAOYSA-N,,,, -NCGC00385150-01,,CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1,,-4.9507,-16.732,4.0,0,MGHSCXCFVZJHPT-UHFFFAOYSA-N,11.203209,,, -NCGC00386753-04,,CCOC(=O)c1ccc(N(C)c2csc(-c3ccccc3)n2)cc1,,,0.0,4.0,0,MGKYEWWFHSESJN-UHFFFAOYSA-N,,,, -NCGC00370981-01,,O=C1N(CC2CCCCN2)CCN1c1ccccc1,,,0.0,4.0,0,MGPOBHIJMZQPIK-UHFFFAOYSA-N,,,, -NCGC00386754-01,,C=C(C)[C@@H]1CC=C(COC(=O)NC(=O)c2ncn3c(=O)n(C)nnc23)CC1,,,0.0,4.0,0,MGTLGARADRIKNV-UHFFFAOYSA-N,,,, -NCGC00384682-01,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,,-5.6969,11.7,4.0,0,MHCDFIFLMYBWIV-UHFFFAOYSA-N,2.009719,,, -NCGC00386714-01,,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,,-4.6738,14.305,4.0,0,MHJBZVSGOZTKRH-UHFFFAOYSA-N,21.192261,,, -NCGC00381274-01,,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,-4.8851,-19.358,4.0,0,MHJYRHBCBPGGHL-UHFFFAOYSA-N,13.029907,,, -NCGC00385842-01,,O=C(O)CC1(O)C(=O)Nc2ccccc21,,,0.0,4.0,0,MHLHEINWUCSPTL-UHFFFAOYSA-N,,,, -NCGC00386039-01,,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)c(O)c3)C(O)C(O)C12,,,0.0,4.0,0,MHNHQOVNRYKGDF-UHFFFAOYSA-N,,,, -NCGC00378605-01,,COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ccoc2c1,,,0.0,4.0,0,MHPMXTGKTXJIDI-UHFFFAOYSA-N,,,, -NCGC00380333-01,NCGC00180857-02,C=CC1(C)C=C2CC[C@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)C2CC1,C=C[C@]1(C)C=C2CCC3C(C)(CCC[C@@]3(C)C(=O)O)C2CC1,,4.812,4.0,0,MHVJRKBZMUDEEV-UHFFFAOYSA-N,, 29.308885,, -NCGC00263186-11,,CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,,,0.0,4.0,0,MHXGEROHKGDZGO-UHFFFAOYSA-N,,,, -NCGC00485217-01,,Cn1c(=O)c2nc(/C=C/c3cccc(Cl)c3)n(C)c2n(C)c1=O,,,0.0,4.0,0,MHYRUZOJQQLLQS-UHFFFAOYSA-N,,,, -NCGC00188866-05,,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12,,-5.4738,21.509,1.4,0,MIDUFIRTIFUTQA-UHFFFAOYSA-N,3.358747,,, -NCGC00380517-01,,COC12CC3C(C(C)C1=CC(=O)O2)C(O)C(OC(C)=O)C1C(C)(C)C(OC(C)=O)CCC31C,,,0.0,4.0,0,MIFAMIONJNEQDA-UHFFFAOYSA-N,,,, -NCGC00378703-02,,CCCOc1ccc([S+](=O)([O-])N2CCN(CCO)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[n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c1ccc(O)cc1,,-5.1507,14.292,4.0,0,MIQMVCTWXSPFSC-UHFFFAOYSA-N,7.068747,,, -NCGC00390639-01,,Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O,,-5.1238,37.247,2.2,1,MIXIIJCBELCMCZ-UHFFFAOYSA-N,7.519298,,, -NCGC00485154-01,,CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)Nc1ccc2ccccc2c1,,-5.5238,15.045,4.0,0,MIYHULQEZFNUGE-UHFFFAOYSA-N,2.993486,,, -NCGC00380304-01,,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,,,0.0,4.0,0,MJNAZPNWAXZOTC-UHFFFAOYSA-N,,,, -NCGC00384823-01,,CC1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)CC(OC(=O)/C=C/c3ccc(O)cc3)C12,,,0.0,4.0,0,MJPYNCPSXRTGEE-UHFFFAOYSA-N,,,, -NCGC00390720-01,,C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(=N)N1,,,0.0,4.0,0,MJQMRGWYPNIERM-UHFFFAOYSA-N,,,, -NCGC00390618-01,,CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1,,-5.0238,51.275,2.2,1,MJSHVHLADKXCML-UHFFFAOYSA-N,9.466235,,, -NCGC00378782-02,,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,,-4.7238,51.387,2.2,1,MJTTZPJXKAGWID-UHFFFAOYSA-N,18.887623,,, -NCGC00389346-01,,CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CC(O)CO,,,0.0,4.0,0,MJUVRTYWUMPBTR-UHFFFAOYSA-N,,,, -NCGC00384907-01,,CC1=C(C)C(=O)OC(C(C)(O)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC32C)C1,,-5.7507,26.5,1.2,1,MKCYAASFWFGIJK-UHFFFAOYSA-N,1.775589,,, -NCGC00380340-01,,CC1CC(O)/C=C/C(O)/C=C\C(=O)O1,,-4.25,-19.599,4.0,0,MKPZLFSGCUYQEY-UHFFFAOYSA-N,56.234133,,, -NCGC00485151-01,,COC(=O)Cc1cc2c(c([N+](=O)[O-])c1)N(C(=O)CC[C@H](N)C(=O)O)CC2,,,0.0,4.0,0,MKQHLZBWZWCOSZ-UHFFFAOYSA-N,,,, -NCGC00485173-01,,Cn1nccc1-c1ccccc1Oc1ccc([S+](=O)([O-])Nc2nccs2)cc1C#N,,-5.0738,15.996,4.0,0,MKSKJVIBSRUWSZ-UHFFFAOYSA-N,8.436791,,, -NCGC00370903-02,,CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1,,,0.0,4.0,0,MKVMEJKNLUWFSQ-UHFFFAOYSA-N,,,, -NCGC00167488-14,,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,,,0.0,4.0,0,MLDQJTXFUGDVEO-UHFFFAOYSA-N,,,, -NCGC00379192-01,,COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1,,,0.0,4.0,0,MLDQTQOMWDNTNN-UHFFFAOYSA-N,,,, -NCGC00169096-02,,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@]1(C)O,,-5.0507,19.5,4.0,0,MLKQAGPAYHTNQQ-UHFFFAOYSA-N,8.899025,,, -NCGC00169593-02,,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,MLRIJUWUQTVDQE-UHFFFAOYSA-N,,,, -NCGC00384703-01,,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,,-5.9969,9.381,4.0,0,MLRZPRGBFKQPOT-UHFFFAOYSA-N,1.007246,,, -NCGC00384170-01,,CCC(C)CNCC(=O)N1CCC2SC=CC2C1COc1cccc(C)c1,,,0.0,4.0,0,MLYQBQGTJPKIHS-UHFFFAOYSA-N,,,, -NCGC00380921-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](CO)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,,-6.2475,9.663,4.0,0,MMBAMPXMNQQFQO-UHFFFAOYSA-N,0.565651,,, -NCGC00180357-02,,C=C(C)C1=C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C,,-4.5738,-22.802,4.0,0,MMDLQPKGJNEWIM-UHFFFAOYSA-N,26.679476,,, -NCGC00385595-01,,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-5.083,50.492,2.2,1,MMGJIAKFOXMQKK-UHFFFAOYSA-N,8.260366,,, -NCGC00384948-01,NCGC00179755-02,COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O,COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O,,-13.9145,4.0,0,MMHTXEATDNFMMY-UHFFFAOYSA-N,18.887623, 21.192261,, -NCGC00384202-01,,CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,,-4.4238,31.004,2.4,0,MMJJNHOIVCGAAP-UHFFFAOYSA-N,37.685762,,, -NCGC00169093-02,,C=C(C(=O)O)C1CC2=C(C)CCCC2(C)C[C@@H]1O,,,0.0,4.0,0,MMLPRYWSGSVRRN-UHFFFAOYSA-N,,,, -NCGC00380255-01,,CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1,,,0.0,4.0,0,MMOJJYPBNVVCGY-UHFFFAOYSA-N,,,, -NCGC00347906-04,,Clc1cccc(-c2nnnn2Cc2cccnc2)c1Cl,,,0.0,4.0,0,MMPAULQSJLVKHP-UHFFFAOYSA-N,,,, -NCGC00385237-01,,CC(C(O)/C=C/C(C)(C)O)C1CCC2(C)C3C(=O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C,,-5.1851,13.15,4.0,0,MMQUESDXUKYFEN-UHFFFAOYSA-N,6.530423,,, -NCGC00345846-02,,Cc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1cccc([S+](=O)([O-])NC(C)(C)C)c1,,,0.0,4.0,0,MMXZBJJTHQWMEN-UHFFFAOYSA-N,,,, -NCGC00370997-01,,Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N(C)[C@@H](CC(C)C)C(=O)NCC[C@H](NC(=O)[C@@H]2CCCN2[S+](=O)([O-])c2cc(Cl)cc(Cl)c2)C(=O)O)cc1,,-5.7851,16.842,4.0,0,MNQBPRHHZPXCKZ-UHFFFAOYSA-N,1.640368,,, -NCGC00346531-02,,CC[C@H]1/C=C\C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@H]2C,,-5.4738,10.993,4.0,0,MNULEGDCPYONBU-UHFFFAOYSA-N,3.358747,,, -NCGC00381369-01,,CC1C(=O)CC2C3C(O)CC(C(=O)O)C12CC3(C)C,,-4.5738,-11.383,4.0,0,MNWVNHAXLQLPLU-UHFFFAOYSA-N,26.679476,,, -NCGC00485895-01,,C(#Cc1nc2ncccc2nc1OCCN1CCCC1)c1ccccc1,,-4.4238,28.081,2.4,0,MNYJJHBAEYKXEG-UHFFFAOYSA-N,37.685762,,, -NCGC00185090-08,,CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CNC2,,,0.0,4.0,0,MODNMLYGANOZDZ-UHFFFAOYSA-N,,,, -NCGC00385451-01,,CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@@H](O)[C@]213,,-4.733,-10.804,4.0,0,MOLPUWBMSBJXER-UHFFFAOYSA-N,18.492656,,, -NCGC00384203-01,,CC(C)(C)Oc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1,,,0.0,4.0,0,MOPAGKWBFUICQT-UHFFFAOYSA-N,,,, -NCGC00386918-02,,COc1cccc(Cn2ncc3c4sc([S+](C)[O-])cc4n(C)c3c2=O)c1,,-5.3738,8.804,4.0,0,MORBXZMIXGYQDB-UHFFFAOYSA-N,4.228412,,, -NCGC00253439-04,,CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN([S+](C)(=O)[O-])CC2)CC1,,-4.6238,-10.1,4.0,0,MOSKATHMXWSZTQ-UHFFFAOYSA-N,23.778108,,, -NCGC00378853-01,,CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1,,-5.6238,16.812,4.0,0,MOTJMGVDPWRKOC-UHFFFAOYSA-N,2.377811,,, -NCGC00371157-01,,NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1,,-5.3738,23.5,2.4,0,MOVYITHKOHMLHC-UHFFFAOYSA-N,4.228412,,, -NCGC00385596-01,,C=CC(C)(O)CC/C=C(\C)C1CC=C(C)C(=O)O1,,-4.4238,37.669,3.0,0,MOWHNRMSYAXBPH-UHFFFAOYSA-N,37.685762,,, -NCGC00386387-02,,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,,,0.0,4.0,0,MOYGZHXDRJNJEP-UHFFFAOYSA-N,,,, -NCGC00386085-01,,CC(=O)OC1CC(C(C)(C)O)OC2CCC3(C)OC4=C(C(=O)C=C5C(C)C(OC(C)=O)C6(C)C(C)OC546)C(O)C3C12C,,-5.2007,41.833,2.2,1,MPCIDUFOTGXABA-UHFFFAOYSA-N,6.300027,,, -NCGC00017244-06,NCGC00178621-04,CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O,,-1.448500000000001,4.0,0,MPDGHEJMBKOTSU-UHFFFAOYSA-N,2.377811, 10.350023,, -NCGC00179642-05,,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,,,0.0,4.0,0,MPIPASJGOJYODL-UHFFFAOYSA-N,,,, -NCGC00387775-03,,O=C(O)c1ccc(CCCc2ccc(OCCc3ccc(F)cc3)cc2)o1,,-4.9238,24.619,2.4,0,MPLLLQUZNJSVTK-UHFFFAOYSA-N,11.917284,,, -NCGC00381277-01,,CCC/C=C/C=C/C1CC(O)C(O)C(=O)C1CO,,-4.4738,38.0,3.0,0,MPOXQBRZHHNMER-UHFFFAOYSA-N,33.587471,,, -NCGC00020328-05,,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,,,0.0,4.0,0,MPQWYPLPWGUMJE-UHFFFAOYSA-N,,,, -NCGC00381119-01,,CC(=O)CC1CCC(C(C)C(=O)OCC(O)CO)O1,,-4.5738,46.623,3.0,0,MPUKHERSKPLKHP-UHFFFAOYSA-N,26.679476,,, -NCGC00345794-07,NCGC00345794-10,N[S+](=O)([O-])OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,,,28.0935,2.4,0,MPUQHZXIXSTTDU-UHFFFAOYSA-N,23.778108, 26.679476,, -NCGC00484062-01,,CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1,,,0.0,4.0,0,MPYACSQFXVMWNO-UHFFFAOYSA-N,,,, -NCGC00385425-01,,CC12CCC(C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1)C(C)(C)O2,,,0.0,4.0,0,MPYSZNHNOUOLSB-UHFFFAOYSA-N,,,, -NCGC00179805-02,,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1O,,,0.0,4.0,0,MQBKACDMFLVGJA-UHFFFAOYSA-N,,,, -NCGC00347826-02,,CC(=O)OC1CC(C)C2(CCC3(CC(=O)OC3O)O2)C2(C)CCCC(C)(C)C12,,-4.8351,19.59,4.0,0,MQGBHJVUCRXIRM-UHFFFAOYSA-N,14.619796,,, -NCGC00370919-02,,C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12,,,0.0,4.0,0,MQIMZDXIAHJKQP-UHFFFAOYSA-N,,,, -NCGC00380454-01,NCGC00385275-01,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O,C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)O,,0.0,4.0,0,MQLSOVRLZHTATK-UHFFFAOYSA-N,,,, -NCGC00380626-01,,CC(C)(O)/C=C/C1=CC(=O)[C@@](C)(O)C[C@H]1O,,-4.6738,-13.344,4.0,0,MQTHRHQDRZPYGH-UHFFFAOYSA-N,21.192261,,, -NCGC00386263-01,,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,,-5.4238,11.889,4.0,0,MQTOSJVFKKJCRP-UHFFFAOYSA-N,3.768576,,, -NCGC00370859-01,,NC(=O)c1ccc(F)c2c1C[C@@H](N(C1CCC1)C1CCC1)CO2,,,0.0,4.0,0,MQTUXRKNJYPMCG-UHFFFAOYSA-N,,,, -NCGC00381105-01,,C=C(C(=O)O)C1CC(O)C2(C)CCCC(C)(O)C2C1,,-4.6238,-19.551,4.0,0,MQVIVQPBSOYUPI-UHFFFAOYSA-N,23.778108,,, -NCGC00380188-01,,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3/C=C(\C)CCC1O,,,0.0,4.0,0,MQVLYVXFAYNRER-UHFFFAOYSA-N,,,, -NCGC00384683-01,NCGC00179898-02,C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,,-7.4385,4.0,0,MQYXUWHLBZFQQO-UHFFFAOYSA-N,18.405232,,, -NCGC00169784-02,,CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4(O)CO,,-5.083,-13.4,4.0,0,MRBLTWPEPGRXQN-UHFFFAOYSA-N,8.260366,,, -NCGC00484085-01,,Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1,,,0.0,4.0,0,MRFOPLWJZULAQD-UHFFFAOYSA-N,,,, -NCGC00386059-01,,CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1=O,,,0.0,4.0,0,MRGKHDWUXCFJLK-UHFFFAOYSA-N,,,, -NCGC00380393-01,,C[C@@H]1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312,,-4.5238,-19.039,4.0,0,MRLXXQBBRNRWDA-UHFFFAOYSA-N,29.934865,,, -NCGC00385711-01,,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CC(=O)O)C(=O)O,,-4.8851,44.021,3.0,0,MRMIYTQOIYVEFZ-UHFFFAOYSA-N,13.029907,,, -NCGC00408848-01,,c1ccc(-c2csc(N3CCOCC3)n2)cc1,,,0.0,4.0,0,MRNNJVNMXOZEQC-UHFFFAOYSA-N,,,, -NCGC00169478-03,,CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O,,-4.733,-19.634,4.0,0,MRPDHXXPDCVBPQ-UHFFFAOYSA-N,18.492656,,, -NCGC00387877-01,,CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO,,-4.8238,26.0,2.4,0,MRPGRAKIAJJGMM-UHFFFAOYSA-N,15.002972,,, -NCGC00380179-01,,C/C(=C\C(=O)C(C)C1CCC2C3=C(CCC21C)C1(C)CCC(=O)C(C)(C)C1(O)CC3)C(C)(C)O,,,0.0,4.0,0,MRQHSVZGPFMNOJ-UHFFFAOYSA-N,,,, -NCGC00483118-01,,COCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1,,,0.0,4.0,0,MRRXPMZNBRXCPZ-UHFFFAOYSA-N,,,, -NCGC00380954-01,,C/C(=C/C=C\C=C\Cc1cnco1)[C@@H](O)C(C)(C)C(N)=O,,-4.5738,31.394,2.4,0,MRTUFVRJHFZVOT-UHFFFAOYSA-N,26.679476,,, -NCGC00384741-01,,CC1=C(CCC(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O,,,0.0,4.0,0,MRTYYJWDYPABSE-UHFFFAOYSA-N,,,, -NCGC00385724-01,,CC1=C(CC/C(C)=C/C(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O,,-4.783,13.5,4.0,0,MSLXIYYWGHOJNU-UHFFFAOYSA-N,16.481597,,, -NCGC00370779-02,,O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1,,-4.9238,19.341,4.0,0,MSTXJJGAXXJCBY-UHFFFAOYSA-N,11.917284,,, -NCGC00385611-01,NCGC00347651-02,CC(C)c1ccc2c(c1)C(=O)CC1[C@@](C)(C(=O)O)CCC[C@]21C,CC(C)c1ccc2c(c1)C(=O)CC1C(C)(C(=O)O)CCCC21C,,13.75,4.0,0,MSWJSDLNPCSSNW-UHFFFAOYSA-N,9.268283, 4.645145,, -NCGC00387777-01,,CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C,,,0.0,4.0,0,MSYGAHOHLUJIKV-UHFFFAOYSA-N,,,, -NCGC00378671-02,,CC(C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12,,-4.3738,-7.712,4.0,0,MTDIMKNAJUQTIO-UHFFFAOYSA-N,42.284121,,, -NCGC00485397-01,,Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5nccn5)cc3Cl)C4)nc2s1,,-5.3738,13.519,4.0,0,MTDYDDJVCIHZKH-UHFFFAOYSA-N,4.228412,,, -NCGC00379247-02,,COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4cccc(C)c4)cn3)c2)cc(OC)c1OC,,,0.0,4.0,0,MTFAYLZZDJGFGV-UHFFFAOYSA-N,,,, -NCGC00346710-03,,CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O,,,0.0,4.0,0,MTHORRSSURHQPZ-UHFFFAOYSA-N,,,, -NCGC00385020-01,,C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)O)[C@@H]3C[C@H]12,,,0.0,4.0,0,MTIXBBDFRVGBOQ-UHFFFAOYSA-N,,,, -NCGC00389386-01,,CCCC(Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1,,,0.0,4.0,0,MTJHLONVHHPNSI-UHFFFAOYSA-N,,,, -NCGC00485351-01,,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC1OC(C(=O)O)C(O)C(O)C1O,,,0.0,4.0,0,MTKNDAQYHASLID-UHFFFAOYSA-N,,,, -NCGC00378765-02,,CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1,,,0.0,4.0,0,MTMDXAIUENDNDL-UHFFFAOYSA-N,,,, -NCGC00380171-01,,COC(=O)CC(C)(O)CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,,-4.7851,-22.972,4.0,0,MTOYSSPTNNWDSB-UHFFFAOYSA-N,16.403681,,, -NCGC00381183-01,,C=CC(C)(C)C1(CC2NC(=O)C3CCCN3C2=O)C(=O)Nc2cc3c(cc21)C=CC(C)(C)O3,,,0.0,4.0,0,MTVNXTIKSNTFEN-UHFFFAOYSA-N,,,, -NCGC00381424-01,,COc1c(C(CC(C)C)OC(C)=O)ccc(Oc2c(O)cc(C)cc2/C=C/C(C)=O)c1C(=O)O,,-5.2851,27.264,2.4,0,MTYBVLBBQPTSAU-UHFFFAOYSA-N,5.187299,,, -NCGC00385033-01,,CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1,,-4.7851,19.543,4.0,0,MTZOEZDNESUECO-UHFFFAOYSA-N,16.403681,,, -NCGC00380273-01,,COC(=O)[C@@]1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,,-5.7469,21.0,1.4,0,MUEUOXPTUMGVJS-UHFFFAOYSA-N,1.791164,,, -NCGC00186000-02,,O=C(O)CC1CC(c2ccccc2)=NO1,,,0.0,4.0,0,MUFJHYRCIHHATF-UHFFFAOYSA-N,,,, -NCGC00485261-01,,COC(=O)/C=C/C(=O)N(O)CCCCNCc1ccc(COC(=O)Nc2cccc3ccccc23)cc1,,,0.0,4.0,0,MUJOCHRZXRZONW-UHFFFAOYSA-N,,,, -NCGC00485349-01,,CC12CCC3c4ccc(OC5OC(C(=O)O)C(O)C(O)C5O)cc4CCC3C1CCC2O,,,0.0,4.0,0,MUOHJTRCBBDUOW-UHFFFAOYSA-N,,,, -NCGC00485907-01,,O=C([O-])c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12,,-4.8238,-9.85,4.0,0,MUOKSQABCJCOPU-UHFFFAOYSA-N,15.002972,,, -NCGC00351481-01,,O=C(NO)c1cnc(N2CCN([S+](=O)([O-])c3ccc4ccccc4c3)CC2)nc1,,,0.0,4.0,0,MUTBJZVSRNUIHA-UHFFFAOYSA-N,,,, -NCGC00381281-01,,CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,,-4.8351,29.048,2.4,0,MUVPZRLZLOTAOL-UHFFFAOYSA-N,14.619796,,, -NCGC00263585-04,,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,,-4.6238,20.767,4.0,0,MUXFZBHBYYYLTH-UHFFFAOYSA-N,23.778108,,, -NCGC00380949-01,,CC(C)C(C)C(O)C1CC23CC(=O)C4(O)C(=C2CCC3C1C)C=CC1(O)CC(O)CCC14C,,,0.0,4.0,0,MUYUFHKTKLPWIW-UHFFFAOYSA-N,,,, -NCGC00485124-01,,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S+](C)(=O)[O-])cc1,,,0.0,4.0,0,MVGSNCBCUWPVDA-UHFFFAOYSA-N,,,, -NCGC00381242-01,,CCC/C=C/C=C/C1CC(O)C2(O)C(=O)OCC12,,-4.4738,29.069,2.4,0,MVTJPWLZIBFZTI-UHFFFAOYSA-N,33.587471,,, -NCGC00169336-02,,O=C(/C=C/c1ccc(O)cc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12,,,0.0,4.0,0,MVTLXFDHKDVAIC-UHFFFAOYSA-N,,,, -NCGC00263539-05,,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,,-4.4238,17.0,4.0,0,MVWVFYHBGMAFLY-UHFFFAOYSA-N,37.685762,,, -NCGC00380718-01,,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C,,,0.0,4.0,0,MVWXLRYZCZSBKW-UHFFFAOYSA-N,,,, -NCGC00379140-01,,Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Br)cc4)C3)c(-c3ccccc3)c2c1,,-5.4738,16.009,4.0,0,MVYNQMRZRULRIE-UHFFFAOYSA-N,3.358747,,, -NCGC00346478-05,,C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,,-4.4238,-13.439,4.0,0,MVZGYPSXNDCANY-UHFFFAOYSA-N,37.685762,,, -NCGC00381019-01,,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)/C=C/C(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12,,-5.8507,25.557,2.4,0,MVZQKKYLZHTDHU-UHFFFAOYSA-N,1.4104,,, -NCGC00385445-01,,CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3O,,-4.4738,-12.655,4.0,0,MWDNWQAVYQDZQI-UHFFFAOYSA-N,33.587471,,, -NCGC00485193-01,,Cc1ccccc1N1CCN([S+](=O)([O-])C[C@]23CC[C@H](C[C@@H]2NC(=O)[C@@H](N)CC[S+](C)(=O)[O-])C3(C)C)CC1,,-5.6238,17.095,4.0,0,MWIASLNTAGRGGA-UHFFFAOYSA-N,2.377811,,, -NCGC00384715-01,,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C/C=C(/C=O)[C@@H]1C(C(=O)OC)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C=C,,,0.0,4.0,0,MWLKXILGJPSPKZ-UHFFFAOYSA-N,,,, -NCGC00371132-01,,O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)c(Cl)c1,,,0.0,4.0,0,MWSUIZKGNWELRF-UHFFFAOYSA-N,,,, -NCGC00408831-01,,CCCCNc1ccc(-c2ccc(CN3CCOCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)c1,,,0.0,4.0,0,MWTWNBDQEFNVJA-UHFFFAOYSA-N,,,, -NCGC00370950-02,,COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1,,-5.4238,13.655,4.0,0,MWULMTACIBZPGN-UHFFFAOYSA-N,3.768576,,, -NCGC00483922-01,,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C,,-5.4238,13.854,4.0,0,MXDSJQHFFDGFDK-UHFFFAOYSA-N,3.768576,,, -NCGC00380627-01,,CCCC1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(OC)cc1O)C(O)C2,,,0.0,4.0,0,MXJRGHQPKCPBAN-UHFFFAOYSA-N,,,, -NCGC00385415-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,,-5.5475,29.5,2.4,0,MXLBTWHJMNIWCZ-UHFFFAOYSA-N,2.83497,,, -NCGC00347583-02,,CC(C)(O)c1ccc2c(c1)C(=O)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C,,-4.783,-16.936,4.0,0,MXPXAZNVQUWDFH-UHFFFAOYSA-N,16.481597,,, -NCGC00386849-01,,COc1ccccc1-c1ccc(-c2cn(C(=O)N3CCCCC3Cc3ccccc3)nn2)cc1,,,0.0,4.0,0,MXVVJNJNDCJCFS-UHFFFAOYSA-N,,,, -NCGC00094872-09,,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,,-5.3738,23.0,2.4,0,MXXWOMGUGJBKIW-UHFFFAOYSA-N,4.228412,,, -NCGC00168472-03,,C=C[C@@]1(C)CCC2C(=CCC3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1,,-5.4238,31.966,1.2,1,MXYATHGRPJZBNA-UHFFFAOYSA-N,3.768576,,, -NCGC00384584-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,,-5.7469,23.427,2.4,0,MYCAPWDAUWJBMG-UHFFFAOYSA-N,1.791164,,, -NCGC00386005-01,,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C,,-5.7975,13.918,4.0,0,MYFGUVUCIFZKAK-UHFFFAOYSA-N,1.594221,,, -NCGC00347375-02,,C=C(C)C1CCC2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,,-6.0969,12.52,4.0,0,MYHLDHTXTZOTIK-UHFFFAOYSA-N,0.800084,,, -NCGC00380741-01,,C=C(C(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)C(O)CO,,,0.0,4.0,0,MYWZGSROPRXVPM-UHFFFAOYSA-N,,,, -NCGC00379087-01,,CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(N[S+](=O)([O-])c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,,-5.5738,21.363,1.4,0,MYXACKZCYFKMTE-UHFFFAOYSA-N,2.667948,,, -NCGC00386825-01,,O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)C1CCCCC1,,,0.0,4.0,0,MZDMOTGMRDSIDD-UHFFFAOYSA-N,,,, -NCGC00378837-01,,CCO[C@H]1CN([C@H]2CC[C@@](O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1,,-5.0238,10.877,4.0,0,MZEOSVPWMSEFPW-UHFFFAOYSA-N,9.466235,,, -NCGC00385664-01,,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,,,0.0,4.0,0,MZQXNUBTVLKMLP-UHFFFAOYSA-N,,,, -NCGC00386232-01,NCGC00389221-01,Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N,Cn1nc(C(C)(C)C)cc1C(=O)NC(Cc1cccc(Cl)c1)C(=O)NCC#N,,0.0,4.0,0,MZRVIHRERYCHBL-UHFFFAOYSA-N,,,, -NCGC00389700-02,,COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C,,,0.0,4.0,0,MZZLGJHLQGUVPN-UHFFFAOYSA-N,,,, -NCGC00381411-01,,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1C(C)C(O)CC1C(CO)COC(=O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)/C1=C\C,,-5.0469,15.433,4.0,0,NADMMFBMXKYHID-UHFFFAOYSA-N,8.977087,,, -NCGC00485293-01,,C=C1[C@@H](C)C2[C@H](Cc3ccccc3)NC(=O)[C@@]23C(/C=C/C[C@H](C)C[C@@](C)(O)/C=C/[C@@H]3OC(C)=O)[C@@H]1O,,-4.5738,13.697,4.0,0,NAEWXXDGBKTIMN-UHFFFAOYSA-N,26.679476,,, -NCGC00385268-01,,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)C2C[C@@H](O)[C@]1(C)C3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,,,0.0,4.0,0,NAHTXVIXCMUDLF-UHFFFAOYSA-N,,,, -NCGC00386064-01,,COc1c(-c2ccc(O)cc2)cc(OC)c2c1oc1cc(O)c(OC3OC(CO)C(O)C3O)cc12,,-4.7351,18.657,4.0,0,NANNWHZFNSYQMK-UHFFFAOYSA-N,18.405232,,, -NCGC00181016-08,,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,,,0.0,4.0,0,NAVMQTYZDKMPEU-UHFFFAOYSA-N,,,, -NCGC00385334-01,,CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1C,,-4.8851,-10.904,4.0,0,NBGQZFQREPIKMG-UHFFFAOYSA-N,13.029907,,, -NCGC00371158-01,,O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccccn2)C1,,,0.0,4.0,0,NBGRERFNOKZQLO-UHFFFAOYSA-N,,,, -NCGC00387260-05,,CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21,,-5.5738,26.921,1.4,0,NBMBIEOUVBHEBM-UHFFFAOYSA-N,2.667948,,, -NCGC00390224-01,,CCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21,,,0.0,4.0,0,NBMMIBNZVQFQEO-UHFFFAOYSA-N,,,, -NCGC00386426-01,,COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1,,,0.0,4.0,0,NBNNDUZYMXBCOX-UHFFFAOYSA-N,,,, -NCGC00263131-06,,O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,,,0.0,4.0,0,NBOJHRYUGLRASX-UHFFFAOYSA-N,,,, -NCGC00346959-08,,COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1,,,0.0,4.0,0,NBTNHSGBRGTFJS-UHFFFAOYSA-N,,,, -NCGC00380424-01,,NC(=O)C1=CC2C3C=CC2C(OC3=O)O1,,,0.0,4.0,0,NBVNAFAEYGKTPJ-UHFFFAOYSA-N,,,, -NCGC00384984-01,,O=C(O)c1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O,,-5.1851,61.291,2.2,1,NBWDKCDWCBQNQQ-UHFFFAOYSA-N,6.530423,,, -NCGC00386733-02,,CN(C)CCCNc1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc12,,,0.0,4.0,0,NCAJLQDPTZBGJV-UHFFFAOYSA-N,,,, -NCGC00385294-01,,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(O)c(OC)cc21,,-4.8351,48.483,3.0,0,NCALAYAMQHIWMN-UHFFFAOYSA-N,14.619796,,, -NCGC00159462-07,,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,,-5.4238,20.819,2.4,0,NCDNCNXCDXHOMX-UHFFFAOYSA-N,3.768576,,, -NCGC00385562-01,,C/C(=C\CCC(C)CCO)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3CC[C@](C)(O)[C@@H]23)C(O)[C@@H](O)C1O,,-4.7351,29.876,2.4,0,NCHUIUBVZLLXAJ-UHFFFAOYSA-N,18.405232,,, -NCGC00485953-01,,Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1,,-5.4738,7.984,4.0,0,NCLGDOBQAWBXRA-UHFFFAOYSA-N,3.358747,,, -NCGC00263155-05,,O=C(/C=C/c1cccc([S+](=O)([O-])Nc2ccccc2)c1)NO,,,0.0,4.0,0,NCNRHFGMJRPRSK-UHFFFAOYSA-N,,,, -NCGC00263214-02,,Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1,,,0.0,4.0,0,NCZYSQOTAYFTNM-UHFFFAOYSA-N,,,, -NCGC00387853-03,,CCNC(=O)C1=C(c2ccc(CN3CCOCC3)cc2)/C(=C2\C=C(C(C)C)C(O)=CC2=O)ON1,,,0.0,4.0,0,NDAZATDQFDPQBD-UHFFFAOYSA-N,,,, -NCGC00378866-01,,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1,,,0.0,4.0,0,NDEBZCZEAVMSQF-UHFFFAOYSA-N,,,, -NCGC00381396-01,,COC1(CC(C)C)NC(=O)C(O)(Cc2ccccc2)NC1=O,,,0.0,4.0,0,NDEDJEICWCDGNY-UHFFFAOYSA-N,,,, -NCGC00370882-01,,COC(=O)c1sccc1[S+](=O)([O-])Nc1ccc(Nc2ccccc2)cc1OC,,,0.0,4.0,0,NDFKBGWLUHKMFY-UHFFFAOYSA-N,,,, -NCGC00385814-01,,CC1=CC(=O)CC(C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(O)/C=C/C(C)=C/C(=O)O,,,0.0,4.0,0,NDFUYJPVVCJYNZ-UHFFFAOYSA-N,,,, -NCGC00380312-01,,CC1=CC2/C=C(\C)CCC(O)C/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,,,0.0,4.0,0,NDJDZINMNBVVHS-UHFFFAOYSA-N,,,, -NCGC00390674-01,,CC(C)[C@@H]1C(=O)N([S+](C)(=O)[O-])[C@@H]2CCN(C(=O)/C=C/CN3CCCCC3)[C@H]21,,,0.0,4.0,0,NDNKNUMSTIMSHQ-UHFFFAOYSA-N,,,, -NCGC00370730-07,,COc1ccc([S+](=O)([O-])Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC,,-4.7738,15.151,4.0,0,NDPBMCKQJOZAQX-UHFFFAOYSA-N,16.833612,,, -NCGC00386569-01,,O=c1[nH]c2cccc(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)c2o1,,,0.0,4.0,0,NDRUAZAVBKAHDZ-UHFFFAOYSA-N,,,, -NCGC00386007-01,,C=C1[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)C(C)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C,,-5.4507,20.0,2.4,0,NDUFGVRVJKHNKE-UHFFFAOYSA-N,3.542766,,, -NCGC00169685-02,,C[C@@H]1C(=O)O[C@H](C)[C@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,,,0.0,4.0,0,NEFYSBQJYCICOG-UHFFFAOYSA-N,,,, -NCGC00380628-01,,COc1c(C)c2c(c(O)c1C/C=C(\C)CC/C=C(\C)CCC(=O)O)C(=O)OC2,,-4.833,9.733,4.0,0,NEGCNVRPGPHOAR-UHFFFAOYSA-N,14.689239,,, -NCGC00386914-01,,O=C(N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F)c1ccccn1,,,0.0,4.0,0,NEHMBGOWUSGTLI-UHFFFAOYSA-N,,,, -NCGC00385908-01,,CC(=O)OC1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@@H]2C,,,0.0,4.0,0,NEIIKBWBBCJSQU-UHFFFAOYSA-N,,,, -NCGC00389713-01,,CC(NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O,,,0.0,4.0,0,NEMGRZFTLSKBAP-UHFFFAOYSA-N,,,, -NCGC00390624-01,,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)N[S+](=O)([O-])Cc3ccccc3)CC2)nc1C,,-4.5738,25.487,4.0,0,NEMHKCNXXRQYRF-UHFFFAOYSA-N,26.679476,,, -NCGC00379106-01,,O=C(NC1CCC1)c1ccc(C#Cc2cccc(F)c2)nc1,,,0.0,4.0,0,NEMHWVUKNWAKTM-UHFFFAOYSA-N,,,, -NCGC00180281-02,,CC(=O)N[C@@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CCC3=C(COC3=O)[C@@]12C)C(C)C,,,0.0,4.0,0,NEMKJBVVPNFVCU-UHFFFAOYSA-N,,,, -NCGC00386533-01,,C[S+](=O)([O-])c1ccc([C@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,,,0.0,4.0,0,NEQSWPCDHDQINX-UHFFFAOYSA-N,,,, -NCGC00186421-07,,COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O,,-4.8238,41.681,2.2,1,NEQZWEXWOFPKOT-UHFFFAOYSA-N,15.002972,,, -NCGC00385919-01,,C=C1CCC2C(C)(C)CCCC2(C)C1CC/C(C)=C\CO,,,0.0,4.0,0,NERNKRPBSOBEHC-UHFFFAOYSA-N,,,, -NCGC00385977-01,,COC1C(=O)CCC2(CO2)C1(O)C1(C)OC1CC=C(C)C,,-4.4238,40.287,3.0,0,NESRXFGQJARQNM-UHFFFAOYSA-N,37.685762,,, -NCGC00385838-01,,C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12,,,0.0,4.0,0,NETSQGRTUNRXEO-UHFFFAOYSA-N,,,, -NCGC00347772-02,,C=C1CC2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)C2(C(=O)OC)C(=O)C(C)OC(=O)[C@@]12C,,,0.0,4.0,0,NETXGRNQKFELFY-UHFFFAOYSA-N,,,, -NCGC00356073-09,,COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1,,-4.7238,21.935,4.0,0,NETXMUIMUZJUTB-UHFFFAOYSA-N,18.887623,,, -NCGC00385978-01,,OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,,-4.7238,-11.889,4.0,0,NEZJDVYDSZTRFS-UHFFFAOYSA-N,18.887623,,, -NCGC00385579-01,,CC1CCCCCCCc2cc(O)cc(O)c2C(=O)O1,,,0.0,4.0,0,NFEVFCAOVZCHBN-UHFFFAOYSA-N,,,, -NCGC00390702-01,,C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1,,-4.3738,11.274,4.0,0,NFEZZTICAUWDHU-UHFFFAOYSA-N,42.284121,,, -NCGC00384988-01,,CO[C@H]1C=C2C(CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C2(C)C)[C@]2(C)CC[C@]3(C)C([C@H](C)C(O)C(C=C(C)C)O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)CC[C@@]3(C)C12,,-5.3969,24.5,2.4,0,NFGQKKGYMKRYEF-UHFFFAOYSA-N,4.009917,,, -NCGC00381253-01,,CCC(C)C(C(=O)O)N1Cc2c(OCC=C(C)C)c(C)c(OC)c(C(=O)O)c2C1=O,,-4.6851,13.599,4.0,0,NFHFUYXLQKSNLH-UHFFFAOYSA-N,20.651011,,, -NCGC00347677-02,,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(N)C(=O)O)[C@H](C)O,,-4.9351,-16.957,4.0,0,NFINSJKQOBJWEB-UHFFFAOYSA-N,11.612917,,, -NCGC00169138-03,,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O,,-4.833,-11.661,4.0,0,NFQFDMJGZPLWGI-UHFFFAOYSA-N,14.689239,,, -NCGC00263191-02,,CC(=O)Nc1ccc([C@H](C)C(=O)Nc2ncc(C(C)C)s2)cc1,,,0.0,4.0,0,NFSKEXQRNDSSAN-UHFFFAOYSA-N,,,, -NCGC00378849-03,,CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1,,,0.0,4.0,0,NFTMKHWBOINJGM-UHFFFAOYSA-N,,,, -NCGC00169419-02,,CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)O)CCC[C@]21C,,-5.5238,19.394,4.0,0,NFWKVWVWBFBAOV-UHFFFAOYSA-N,2.993486,,, -NCGC00385529-01,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,,-5.4969,28.332,2.4,0,NFZYDZXHKFHPGA-UHFFFAOYSA-N,3.185191,,, -NCGC00371129-01,,CC(C)n1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21,,,0.0,4.0,0,NGDDJJKHNGAOCH-UHFFFAOYSA-N,,,, -NCGC00387203-01,,O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1,,,0.0,4.0,0,NGEBYTLALFOQKI-UHFFFAOYSA-N,,,, -NCGC00381252-01,,CC(=O)OC1C(=O)C2C3OCC4=C3[C@@](C)(CC[C@@H]4O)CC[C@]2(C)[C@H]1C(C)C,,-4.783,66.465,2.2,1,NGFGTILXQGWJEE-UHFFFAOYSA-N,16.481597,,, -NCGC00142605-04,,OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,NGFMICBWJRZIBI-UHFFFAOYSA-N,,,, -NCGC00163699-03,,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,,-5.2351,19.637,4.0,0,NGGMYCMLYOUNGM-UHFFFAOYSA-N,5.820246,,, -NCGC00345836-02,,O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1,,-4.9738,21.161,4.0,0,NGJLOFCOEOHFKQ-UHFFFAOYSA-N,10.621291,,, -NCGC00179753-02,,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3C=C(CO)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C[C@H]43)O[C@H]2C)cc1O,,,0.0,4.0,0,NGNMVXFBFBZQAG-UHFFFAOYSA-N,,,, -NCGC00169858-03,,COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1,,,0.0,4.0,0,NGOLMNWQNHWEKU-UHFFFAOYSA-N,,,, -NCGC00385311-01,NCGC00247310-03,C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@](C)(O)[C@H]21,C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21,,-6.2915,4.0,0,NGPDZEACIWDCKX-UHFFFAOYSA-N,, 42.284121,, -NCGC00379139-02,,CC(C)(C)c1ccc([S+](=O)([O-])NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1,,,0.0,4.0,0,NGQPRVWTFNBUHA-UHFFFAOYSA-N,,,, -NCGC00347064-04,,COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12,,,0.0,4.0,0,NHAMBLRUUJAFOY-UHFFFAOYSA-N,,,, -NCGC00347808-02,,CC1C/C=C/C(O)C(O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1,,,0.0,4.0,0,NHAQNKDEUQPSIX-UHFFFAOYSA-N,,,, -NCGC00182051-12,,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC,,,0.0,4.0,0,NHHQJBCNYHBUSI-UHFFFAOYSA-N,,,, -NCGC00169906-03,,COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](OC(C)=O)C2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C,,-4.9851,29.127,2.4,0,NHOIBRJOQAYBJT-UHFFFAOYSA-N,10.350023,,, -NCGC00387479-01,,COc1ccc([S+](=O)([O-])N2CCC[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1,,-4.5238,15.831,4.0,0,NHPQGZOBHSVTAQ-UHFFFAOYSA-N,29.934865,,, -NCGC00385676-01,,C=C1C(OC(C)=O)[C@@]23CCC4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]2(O)CC[C@H]1C3,,,0.0,4.0,0,NHVPLPOXAIQJNB-UHFFFAOYSA-N,,,, -NCGC00380095-01,,C=C1C(=O)CC2OC2(C)CC2OC(=O)C(=C)C2C(O)C1OC(=O)/C(C)=C\C,,,0.0,4.0,0,NHWGDYFJTDTLPV-UHFFFAOYSA-N,,,, -NCGC00389213-02,,NC1=NC2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COCC2CS1,,,0.0,4.0,0,NIDRNVHMMDAAIK-UHFFFAOYSA-N,,,, -NCGC00169565-02,,C=C1CC23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)O)C2CCC1C3,,,0.0,4.0,0,NIKHGUQULKYIGE-UHFFFAOYSA-N,,,, -NCGC00385912-01,,C=C(C(=O)O)[C@@H]1CC=C(CCC(C)=O)[C@@H](C)CC1,,,0.0,4.0,0,NIQIMYXBAQAIAT-UHFFFAOYSA-N,,,, -NCGC00384481-01,,C=C1C[C@]23C[C@H]1CC[C@H]2C1=C[C@H]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)O)[C@H]2O,,,0.0,4.0,0,NIYWWSSZSAHRIW-UHFFFAOYSA-N,,,, -NCGC00380833-01,,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,,-4.683,18.5,4.0,0,NJEWNTGSXKRWKA-UHFFFAOYSA-N,20.749102,,, -NCGC00384884-01,,C=C1CCC2C(C)(COC(C)=O)CCCC2(C)C1CCC(C)CC(=O)O,,,0.0,4.0,0,NJMFZDTYMRZXER-UHFFFAOYSA-N,,,, -NCGC00385106-01,,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,,,0.0,4.0,0,NJMQSVWMCODQIP-UHFFFAOYSA-N,,,, -NCGC00380855-01,,COC1C(O)C(OC2CCC3(C)C(CCC45CCC6C7(COC(=O)C7)OC4(O)C6(C)CCC35)C2)OC(C)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,,,0.0,4.0,0,NJYMCMBDFMRROK-UHFFFAOYSA-N,,,, -NCGC00370899-02,NCGC00389519-01,Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1C(c1cccnc1)N2,Fc1cc(F)c2c(c1)C1C=CCC1C(c1cccnc1)N2,,0.0,4.0,0,NJZHEQOUHLZCOX-UHFFFAOYSA-N,,,, -NCGC00386404-01,,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C,,,0.0,4.0,0,NKLGIWNNVDPGCA-UHFFFAOYSA-N,,,, -NCGC00384798-01,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,,-5.9475,27.5,1.4,0,NKURNVCWJJFIBK-UHFFFAOYSA-N,1.128622,,, -NCGC00370894-01,,O=C1CN=C(c2cccc(Br)c2)c2oc3ccccc3c2N1,,,0.0,4.0,0,NKYMVQPXXTZHSF-UHFFFAOYSA-N,,,, -NCGC00180267-02,,COCC1OC(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)OC6OC(CO)C(O)C(O)C6NC(C)=O)CCC45C)CCC3O2)C(NC(C)=O)C(O)C1O,,,0.0,4.0,0,NLFUQHCGODFTIB-UHFFFAOYSA-N,,,, -NCGC00386479-01,,Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)o1,,-5.0238,47.274,2.2,1,NLGSHZDQUKRUEL-UHFFFAOYSA-N,9.466235,,, -NCGC00380581-01,,CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)OC3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12C)COC(=O)C3,,-4.9351,13.978,4.0,0,NLLJGJGLOHFJMI-UHFFFAOYSA-N,11.612917,,, -NCGC00386294-01,,COc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1,,-4.8738,27.118,2.4,0,NLNGWFLRRRYNIL-UHFFFAOYSA-N,13.371413,,, -NCGC00387231-01,,O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1,,,0.0,4.0,0,NLSSUSRERAMBTA-UHFFFAOYSA-N,,,, -NCGC00387471-01,,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1,,-5.6738,13.0,4.0,0,NMEUKWOOQOHUNA-UHFFFAOYSA-N,2.119226,,, -NCGC00485943-01,,COc1cc2c(cc1OC)CC(=O)N(CCCNC[C@H]1Cc3cc(OC)c(OC)cc31)CC2,,,0.0,4.0,0,NMQMGNXUIKUPAF-UHFFFAOYSA-N,,,, -NCGC00386680-01,,O=[S+]([O-])(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl,,,0.0,4.0,0,NMRWDFUZLLQSBN-UHFFFAOYSA-N,,,, -NCGC00386908-01,,COc1ccc2cc3c(NC(=O)c4ccco4)nn(C)c3nc2c1,,-4.9238,17.432,4.0,0,NMSTWHPXQFRZIP-UHFFFAOYSA-N,11.917284,,, -NCGC00182991-01,,CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1,,,0.0,4.0,0,NMWQEPCLNXHPDX-UHFFFAOYSA-N,,,, -NCGC00385179-01,,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1,,-4.9351,-17.819,4.0,0,NMZWRJYNVFANDI-UHFFFAOYSA-N,11.612917,,, -NCGC00384818-01,,O=C(OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1,,-4.8851,32.155,2.4,0,NNCVVPLZMBGDIK-UHFFFAOYSA-N,13.029907,,, -NCGC00384877-01,,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C8[C@H](O)C[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@@H](CO)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.9475,16.361,4.0,0,NNHPFARSXMXBPD-UHFFFAOYSA-N,1.128622,,, -NCGC00386818-01,,O=C(NCCCNC(=O)c1cccnc1O)c1cc(-c2ccccc2)on1,,,0.0,4.0,0,NNNDNXLMQAPQQQ-UHFFFAOYSA-N,,,, -NCGC00380320-01,NCGC00169028-02,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC(O)C(C(C)(C)O)[C@](C)(CCC(=O)O)[C@H]1C2,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C1C2,,-5.6105,4.0,0,NNOMPFCNQCRAIO-UHFFFAOYSA-N,, 10.350023,, -NCGC00386617-01,,O=c1cc(NCCCN[C@@H]2CCOc3c(Br)cc(Br)cc32)[nH]c2ccsc12,,-4.4238,12.748,4.0,0,NNTYBKTXMKBRFA-UHFFFAOYSA-N,37.685762,,, -NCGC00385122-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,,-5.6969,26.5,2.2,1,NNWMHSNRRWMMBI-UHFFFAOYSA-N,2.009719,,, -NCGC00380757-01,,O=C(O)CCc1cc2ccoc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,-5.0351,-18.903,4.0,0,NOCZJUUWDACQEY-UHFFFAOYSA-N,9.224468,,, -NCGC00485982-01,NCGC00485981-01,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,,14.8565,4.0,0,NODILNFGTFIURN-UHFFFAOYSA-N,1.840523, 2.317081,, -NCGC00386927-01,,Cc1ccc(C)c(NC(=O)CN[S+](=O)([O-])c2ccc3[nH]c(=O)oc3c2)c1,,,0.0,4.0,0,NOEHWVSISATFED-UHFFFAOYSA-N,,,, -NCGC00023142-06,,C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO,,-4.733,15.27,4.0,0,NOFOAYPPHIUXJR-UHFFFAOYSA-N,18.492656,,, -NCGC00380711-01,,C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)C(C)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O,,,0.0,4.0,0,NOFXXAHHOJWYAL-UHFFFAOYSA-N,,,, -NCGC00381308-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(CO)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,NOKUIKNJHIHLGT-UHFFFAOYSA-N,,,, -NCGC00485180-01,,CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(C(F)(F)F)c1,,-5.1238,44.144,2.2,1,NOOGBVLWAAGONW-UHFFFAOYSA-N,7.519298,,, -NCGC00385411-01,,COC(=O)C1(O)C(OC(C)=O)CCC2C3(CC(c4ccoc4)OC3=O)C(C)=CCC21C(=O)OC,,-4.7351,18.42,4.0,0,NOSUBWMAOPEEBW-UHFFFAOYSA-N,18.405232,,, -NCGC00380889-01,,C=C(CO)C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12,,-4.583,-14.168,4.0,0,NOZAJYKZMCFNFG-UHFFFAOYSA-N,26.121572,,, -NCGC00168877-02,,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,,,0.0,4.0,0,NPAQHLFPEOMKAL-UHFFFAOYSA-N,,,, -NCGC00484077-01,,Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1,,-5.1738,13.431,4.0,0,NPFDWHQSDBWQLH-UHFFFAOYSA-N,6.701581,,, -NCGC00346805-02,,Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n(-c2ccccc2)n1,,-4.4238,12.0,4.0,0,NPHPNBGYPKBDDB-UHFFFAOYSA-N,37.685762,,, -NCGC00385775-01,,COc1c2cc(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1,,-4.7351,16.82,4.0,0,NPSYWDNXSMBWKP-UHFFFAOYSA-N,18.405232,,, -NCGC00036076-03,,CCOC(=O)c1cncn1C(C)c1ccccc1,,,0.0,4.0,0,NPUKDXXFDDZOKR-UHFFFAOYSA-N,,,, -NCGC00346972-04,NCGC00389800-01,Cc1cc(C[S+](=O)([O-])c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1,Cc1cc(C[S+](=O)([O-])c2ccccc2)cc(OCc2ccc(CN3CCCC3CO)cc2)c1,,0.0,4.0,0,NPUXORBZRBIOMQ-UHFFFAOYSA-N,,,, -NCGC00485937-01,,CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(N[C@H]2CC[C@@H](O)CC2)n1,,-5.1738,10.902,4.0,0,NPVXOWLPOFYACO-UHFFFAOYSA-N,6.701581,,, -NCGC00387788-02,,COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1,,-5.6238,18.5,4.0,0,NQNFBVOZVJAWSQ-UHFFFAOYSA-N,2.377811,,, -NCGC00384753-01,,COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1OC,,,0.0,4.0,0,NQRBAPDEZYMKFL-UHFFFAOYSA-N,,,, -NCGC00379012-01,,COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1,,-4.6238,81.591,2.2,1,NQVIIUBWMBHLOZ-UHFFFAOYSA-N,23.778108,,, -NCGC00025291-04,,COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O,,,0.0,4.0,0,NQWVSMVXKMHKTF-UHFFFAOYSA-N,,,, -NCGC00179785-03,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,,-4.8351,-15.914,4.0,0,NQXDDVZOWBZZHN-UHFFFAOYSA-N,14.619796,,, -NCGC00385368-01,,OC/C=C/C=C/[C@H]1Cc2cc(O)cc(O)c2O1,,-4.7238,107.226,2.1,1,NQXQVSUQVNEFEV-UHFFFAOYSA-N,18.887623,,, -NCGC00380526-01,,CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3ccoc3)C2C1,,,0.0,4.0,0,NRNSOEIINXSQRA-UHFFFAOYSA-N,,,, -NCGC00384525-01,,CC12CCC(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC1CCC1C2CCC2(C)/C(=C3/COC(=O)C3)CCC12O,,-5.1507,-15.708,4.0,0,NRQCIBSGSINRCF-UHFFFAOYSA-N,7.068747,,, -NCGC00169762-02,,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C,,,0.0,4.0,0,NRVMCZSNPIHCNL-UHFFFAOYSA-N,,,, -NCGC00381187-01,,CC1(C)C(=O)N2c3ccccc3[C@]3(CC(n4cnc5ccccc5c4=O)C(=O)O3)[C@H]2N1O,,,0.0,4.0,0,NRWLZYIHXSJKCU-UHFFFAOYSA-N,,,, -NCGC00385657-01,,CC(=O)/C=C/C1C(C)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,,,0.0,4.0,0,NSDJVCFZKFOLGV-UHFFFAOYSA-N,,,, -NCGC00485235-01,,C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)/C(=C/C)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O,,-5.5238,59.842,1.2,1,NSFFHOGKXHRQEW-UHFFFAOYSA-N,2.993486,,, -NCGC00386389-01,,NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](N)C[C@H]2N)[C@@H](N)[C@H](O)[C@H]1O,,-5.4633,-10.337,4.0,0,NSKGQURZWSPSBC-UHFFFAOYSA-N,3.441128,,, -NCGC00387187-01,,CN(c1ccc(NC(=O)Nc2ccccc2)cc1)[S+](=O)([O-])c1cnn(-c2ccc(F)cc2)c1,,,0.0,4.0,0,NSLIQOPYDUKWTA-UHFFFAOYSA-N,,,, -NCGC00370904-01,,COC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)c4ccccc4)ccc32)cc1)C(=O)OC,,,0.0,4.0,0,NSMJEHGOMXSLCW-UHFFFAOYSA-N,,,, -NCGC00370982-02,,N[S+](=O)([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1,,,0.0,4.0,0,NSQNZEUFHPTJME-UHFFFAOYSA-N,,,, -NCGC00381562-10,,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,,-5.4738,10.0,4.0,0,NSQSAUGJQHDYNO-UHFFFAOYSA-N,3.358747,,, -NCGC00169469-03,,C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)CCO,,,0.0,4.0,0,NSRKLZRKJJQJLD-UHFFFAOYSA-N,,,, -NCGC00485451-02,,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,,-5.583,23.358,1.4,0,NSTRIRCPWQHTIA-UHFFFAOYSA-N,2.612157,,, -NCGC00021382-06,,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,-5.0738,15.307,4.0,0,NSYZCCDSJNWWJL-UHFFFAOYSA-N,8.436791,,, -NCGC00384503-01,,C=C1C(=O)OC2/C=C(\C)C3=CC(=O)C(C)(CC(OC(=O)/C(C)=C/COC(C)=O)C12)O3,,,0.0,4.0,0,NTACYUQODXBPIK-UHFFFAOYSA-N,,,, -NCGC00384845-01,,C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C,,-5.8469,21.774,1.4,0,NTAHMPNXQOYXSX-UHFFFAOYSA-N,1.422772,,, -NCGC00379201-03,,CC[S+]([O-])c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1,,,0.0,4.0,0,NTDFYGSSDDMNHI-UHFFFAOYSA-N,,,, -NCGC00380085-01,,CC1(C)CCCC2(C)C1C(OC(=O)/C=C/C=C/C=O)C=C1COC(=O)C12O,,,0.0,4.0,0,NTEIYTQTTHYBTI-UHFFFAOYSA-N,,,, -NCGC00485044-01,,Cc1ccc(C)c(-c2cc(C(F)(F)F)nn2-c2ccc([S+](N)(=O)[O-])cc2)c1,,,0.0,4.0,0,NTFOSUUWGCDXEF-UHFFFAOYSA-N,,,, -NCGC00386875-01,,CCOc1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1,,-4.8738,15.547,4.0,0,NTJCKRIYCMBBDM-UHFFFAOYSA-N,13.371413,,, -NCGC00380305-01,,CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C/CO)[C@@H]2C,,,0.0,4.0,0,NTPXWIICYLOOPF-UHFFFAOYSA-N,,,, -NCGC00385797-01,,C=C(C)C(O)COc1ccc(CC(=O)O)cc1,,,0.0,4.0,0,NTVKQXXUTNSBBQ-UHFFFAOYSA-N,,,, -NCGC00484083-01,,CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,,,0.0,4.0,0,NUAQIRUAZSJTAI-UHFFFAOYSA-N,,,, -NCGC00180355-02,,O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2-c2c(O)cccc21,,-4.583,38.353,3.0,0,NUBAAWQBTGSVGH-UHFFFAOYSA-N,26.121572,,, -NCGC00370878-01,,CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1OCC,,,0.0,4.0,0,NUIKTBLZSPQGCP-UHFFFAOYSA-N,,,, -NCGC00384689-01,,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,,-5.9475,18.568,4.0,0,NUIORTRPIBJBSQ-UHFFFAOYSA-N,1.128622,,, -NCGC00402296-03,,O=C(Nc1ccc(Cl)cc1F)c1ccccc1O,,,0.0,4.0,0,NUQWCDAXACRITO-UHFFFAOYSA-N,,,, -NCGC00378875-01,,CN[S+](=O)([O-])c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl,,-5.3238,9.502,4.0,0,NURCYJBMLKNYHB-UHFFFAOYSA-N,4.744356,,, -NCGC00381251-01,NCGC00180409-03,C/C=C(\C)C(=O)OC1C=C(C)CC(OC(=O)c2ccc(O)cc2)C2C1(C)CCC2(O)C(C)C,C/C=C(/C)C(=O)O[C@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)C2[C@](O)(C(C)C)CC[C@@]21C,,10.8715,4.0,0,NUXKLJINNAOFAH-UHFFFAOYSA-N,11.612917,,, -NCGC00263232-02,,CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br,,,0.0,4.0,0,NVFRRJQWRZFDLM-UHFFFAOYSA-N,,,, -NCGC00485409-01,,C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21,,,0.0,4.0,0,NVKAMPJSWMHVDK-UHFFFAOYSA-N,,,, -NCGC00381215-01,,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC,,-5.9507,11.653,4.0,0,NVKSXODNGLJJHQ-UHFFFAOYSA-N,1.120321,,, -NCGC00380660-01,,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,,-5.1507,-16.568,4.0,0,NVTNFOILVVPXHM-UHFFFAOYSA-N,7.068747,,, -NCGC00385430-01,,CC/C=C\CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,-4.883,-10.216,4.0,0,NVTNXPADRDASMP-UHFFFAOYSA-N,13.091798,,, -NCGC00475742-01,,CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21,,-4.8238,23.438,2.4,0,NVVPMZUGELHVMH-UHFFFAOYSA-N,15.002972,,, -NCGC00384597-02,,CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1O,,,0.0,4.0,0,NVXJDQXVTHYURW-UHFFFAOYSA-N,,,, -NCGC00346602-02,,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,,-4.4738,37.54,3.0,0,NWBWCXBPKTTZNQ-UHFFFAOYSA-N,33.587471,,, -NCGC00386278-01,,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1,,,0.0,4.0,0,NWIUTZDMDHAVTP-UHFFFAOYSA-N,,,, -NCGC00347801-02,,CC1=CC(=O)[C@@H](O)[C@@]2(C)C1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)C2[C@@]13C,,-4.883,-19.522,4.0,0,NWNMAVFXIRDAPM-UHFFFAOYSA-N,13.091798,,, -NCGC00183836-01,,CCOC(=O)c1ccc(OCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1,,,0.0,4.0,0,NWWORXYTJRPSMC-UHFFFAOYSA-N,,,, -NCGC00402270-03,,CN1C2CCC1CC(OC(=O)N1Cc3ccccc3NC1=O)C2,,,0.0,4.0,0,NWXCDQHBVVPPTL-UHFFFAOYSA-N,,,, -NCGC00380710-01,,CC1(C)O[C@@]2(C)CC[C@@H]1C[C@@H]2OC1OC(CO)C(O)C(O)C1O,,,0.0,4.0,0,NWZYTZHMCGWGOF-UHFFFAOYSA-N,,,, -NCGC00378712-01,,CC(C)(C)OC(=O)c1ncn2c1C(C)(C)Nc1ccccc1-2,,,0.0,4.0,0,NXBSEJKZKXIYMD-UHFFFAOYSA-N,,,, -NCGC00168796-02,,CC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@@](C)(O)[C@@H]4C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O,,-4.9851,-19.082,4.0,0,NXCYBYJXCJWMRY-UHFFFAOYSA-N,10.350023,,, -NCGC00345790-10,,C[S+](=O)([O-])c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3,,-5.1238,17.432,4.0,0,NXFFJDQHYLNEJK-UHFFFAOYSA-N,7.519298,,, -NCGC00378898-01,,O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12,,,0.0,4.0,0,NXLUTEDAEFXMQR-UHFFFAOYSA-N,,,, -NCGC00386669-01,,CCOc1ccc(-c2nn3ncccc3c2-c2ccc([S+](C)(=O)[O-])cc2)cc1,,,0.0,4.0,0,NXMZBNYLCVTRGB-UHFFFAOYSA-N,,,, -NCGC00385027-01,,C=C1CC/C=C(/C(=O)O)CCC2C1CC2(C)C,,-4.3738,-12.537,4.0,0,NXPSZVSYBXSYPZ-UHFFFAOYSA-N,42.284121,,, -NCGC00381284-01,,C=CC(C)(O)CC/C=C(\C)C(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)CC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C2O)C1O,,-5.8975,18.262,4.0,0,NXRVFTALJPMTGK-UHFFFAOYSA-N,1.266335,,, -NCGC00485216-01,,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@H]1c1ccccc1)N1CCSC1,,-4.4238,18.5,4.0,0,NXSXRIHXEQSYEZ-UHFFFAOYSA-N,37.685762,,, -NCGC00379112-01,,CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21,,,0.0,4.0,0,NXTBLPPTZRPJCA-UHFFFAOYSA-N,,,, -NCGC00387451-01,,COCCN1CCC(C(=O)NO)([S+](=O)([O-])c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1,,-4.4238,19.905,4.0,0,NXUHVWMBPOFLMA-UHFFFAOYSA-N,37.685762,,, -NCGC00378838-02,,CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1,,-4.4238,15.752,4.0,0,NXWASIVXQMMPLM-UHFFFAOYSA-N,37.685762,,, -NCGC00370911-01,,COc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1,,-4.4238,21.5,2.4,0,NXZNYBUBXWWKCP-UHFFFAOYSA-N,37.685762,,, -NCGC00402271-03,,CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3C)C2)CC1,,,0.0,4.0,0,NYDGEZQQIMDHCY-UHFFFAOYSA-N,,,, -NCGC00486932-02,,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O,,-5.7238,17.59,4.0,0,NYFQDUPIZKZQAX-UHFFFAOYSA-N,1.888762,,, -NCGC00142496-02,,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,,,0.0,4.0,0,NYHBQMYGNKIUIF-UHFFFAOYSA-N,,,, -NCGC00244536-03,,O=C(NCCCc1ccccc1)c1cccc(-c2cc(O)c3ncccc3c2)c1,,,0.0,4.0,0,NYKBXXGHEMXSBB-UHFFFAOYSA-N,,,, -NCGC00385377-01,,CC1=CC(=O)CC(C)(C)C1CCC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,NYLNHNDMNOPWAZ-UHFFFAOYSA-N,,,, -NCGC00388375-02,,O=C(NCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1,,,0.0,4.0,0,NYOXUHUPXGFHIB-UHFFFAOYSA-N,,,, -NCGC00271415-03,,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,,-4.9738,32.939,2.2,1,NZCRJKRKKOLAOJ-UHFFFAOYSA-N,10.621291,,, -NCGC00347858-02,,C=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,,,0.0,4.0,0,NZESEVTYUVXOTC-UHFFFAOYSA-N,,,, -NCGC00018185-20,,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,,,0.0,4.0,0,NZHGWWWHIYHZNX-UHFFFAOYSA-N,,,, -NCGC00347495-02,,CC1CCC2C(C)(C)C(O)C(O)CC2(C)C12Cc1c(O)cc(CO)c(C=O)c1O2,,-4.9351,9.698,4.0,0,NZIVCAVTGFEAJT-UHFFFAOYSA-N,11.612917,,, -NCGC00380376-01,,CC(=O)OCCC(C)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,,,0.0,4.0,0,NZKLGQRMNDHSPV-UHFFFAOYSA-N,,,, -NCGC00385360-01,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O,,-4.9007,-12.519,4.0,0,NZNHJGNBLPBNLU-UHFFFAOYSA-N,12.570207,,, -NCGC00379068-01,,CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,,-4.7238,-13.515,4.0,0,NZOONKHCNQFYCI-UHFFFAOYSA-N,18.887623,,, -NCGC00485488-01,,N#CC1C(=O)N=C(c2cc(Cl)ccc2O)C=C1c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1,,,0.0,4.0,0,NZRBRJQYGLEINZ-UHFFFAOYSA-N,,,, -NCGC00169782-02,,C/C(=C\CCC1(C)C2CC3C(C2)C31C)C(=O)O,,,0.0,4.0,0,NZSCHTYUGUVLHG-UHFFFAOYSA-N,,,, -NCGC00344012-02,,CCCCC1CCC(c2nc(-c3ccncc3)no2)CC1,,,0.0,4.0,0,OAVLEYPTWABFLF-UHFFFAOYSA-N,,,, -NCGC00380776-01,,CC1(C)C2CCC1(C)C(OC(=O)C(O)(CC(=O)O)CC(=O)O)C2,,-4.633,18.0,4.0,0,OAWJOZQLMVETKE-UHFFFAOYSA-N,23.280875,,, -NCGC00385549-01,,CC(=O)OC1CC(C)(C(=O)O)CC2C3=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC12C,,,0.0,4.0,0,OBFDSOYVKVRFGY-UHFFFAOYSA-N,,,, -NCGC00385301-01,,C=C(C(=O)O)[C@H]1C[C@]2(C)[C@@H](O)CC[C@]23O[C@H]1C[C@@H]3C,,,0.0,4.0,0,OCDVJJQZCCOISH-UHFFFAOYSA-N,,,, -NCGC00263905-02,,Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1,,-4.6238,23.0,4.0,0,OCINXEZVIIVXFU-UHFFFAOYSA-N,23.778108,,, -NCGC00402272-02,,NC(=O)c1ncn2c1CN=C(c1ccccc1Br)c1cc(F)ccc1-2,,,0.0,4.0,0,OCJHYHKWUWSHEN-UHFFFAOYSA-N,,,, -NCGC00386858-01,,O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1,,,0.0,4.0,0,OCKMJWOFMCSMEX-UHFFFAOYSA-N,,,, -NCGC00380900-01,,NC(=O)C(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,,-4.9351,-19.664,4.0,0,OCQMNDCGKQJTNY-UHFFFAOYSA-N,11.612917,,, -NCGC00253541-03,,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c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c2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1,,,0.0,4.0,0,ODPGGGTTYSGTGO-UHFFFAOYSA-N,,,, -NCGC00169672-02,,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4c(nc5ccccc5c4O)[C@@H]3C[C@H]21,,-4.7351,14.234,4.0,0,ODQBQUXGRYBRTP-UHFFFAOYSA-N,18.405232,,, -NCGC00180793-02,,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,,-5.3469,34.734,3.0,0,ODRFGSPTMBKUAY-UHFFFAOYSA-N,4.499201,,, -NCGC00263142-04,,O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12,,,0.0,4.0,0,ODXQFEWQSHNQNI-UHFFFAOYSA-N,,,, -NCGC00380695-01,,CC(=O)c1c(O)cc2c(c1C)C(=O)CC(O)C2,,,0.0,4.0,0,ODXUROYZJHIZHE-UHFFFAOYSA-N,,,, -NCGC00181913-02,,CC(C(O)c1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1,,,0.0,4.0,0,OEHKWMHRFWWMQK-UHFFFAOYSA-N,,,, -NCGC00386847-02,,COc1ccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)cc1,,,0.0,4.0,0,OEHLNQDRVMDXQD-UHFFFAOYSA-N,,,, -NCGC00379052-02,NCGC00389785-01,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(OCCO)C(O)C3O)c2n1,,0.0,4.0,0,OEKWJQXRCDYSHL-UHFFFAOYSA-N,,,, -NCGC00389595-01,,CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,,-4.5238,16.157,4.0,0,OELFLUMRDSZNSF-UHFFFAOYSA-N,29.934865,,, -NCGC00385238-01,,CC(C(=O)O)C1CCC2(C)C3C(=O)C=C4C(CCC(=O)C4(C)C)C3(C)CCC12C,,-4.9851,22.894,2.4,0,OEUWSFOOMITSHN-UHFFFAOYSA-N,10.350023,,, -NCGC00380708-03,,COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OC)C1c1ccc(O)cc1,,,0.0,4.0,0,OEWCQSJKSNWJTH-UHFFFAOYSA-N,,,, -NCGC00385177-01,,CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@@]12C,,-4.833,23.852,2.4,0,OEWYXUOBTOXNMX-UHFFFAOYSA-N,14.689239,,, -NCGC00018212-04,,CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,,,0.0,4.0,0,OEXHQOGQTVQTAT-UHFFFAOYSA-N,,,, -NCGC00390369-01,,COc1ccc(C(=O)n2c(C)c(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1,,,0.0,4.0,0,OFCWBJAYEIROGZ-UHFFFAOYSA-N,,,, -NCGC00092360-03,,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O,,,0.0,4.0,0,OFEZSBMBBKLLBJ-UHFFFAOYSA-N,,,, -NCGC00384999-01,,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=Cc2ccccc2)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,OFPMGMVAOWDSRN-UHFFFAOYSA-N,,,, -NCGC00014711-15,,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,,-4.4238,12.5,4.0,0,OFPXSFXSNFPTHF-UHFFFAOYSA-N,37.685762,,, -NCGC00179802-02,,C[C@H]1O[C@@H](O[C@H]2CC[C@]3(CO)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@H]3C2)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-5.1007,-18.105,4.0,0,OFSZOCPGPLMCBG-UHFFFAOYSA-N,7.931265,,, -NCGC00486943-01,,Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C,,-5.2507,24.735,2.4,0,OFWWWKWUCDUISA-UHFFFAOYSA-N,5.614905,,, -NCGC00385388-01,,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,,,0.0,4.0,0,OGCGLORCFYTCJG-UHFFFAOYSA-N,,,, -NCGC00386692-01,,CCCCNc1ncc2c(-c3ccc(F)cc3)nn(C[C@H]3CC[C@H](N)CC3)c2n1,,,0.0,4.0,0,OGEBRHQLRGFBNV-UHFFFAOYSA-N,,,, -NCGC00385293-01,,COc1cc(C2c3cc(O)c(OC)cc3CC(CO)C2CO)ccc1O,,-4.883,-13.223,4.0,0,OGFXBIXJCWAUCH-UHFFFAOYSA-N,13.091798,,, -NCGC00485940-01,,O=C1COC2(CCN([S+](=O)([O-])c3ccc(-c4ccc5cccnc5c4)cc3)CC2)CN1C1CC1,,-5.4738,20.076,1.4,0,OGGOWHOQMIINAZ-UHFFFAOYSA-N,3.358747,,, -NCGC00384574-01,,CC1=CC(=O)[C@@H](O)[C@]2(C)C3[C@@H](O)[C@@H]4OC(=O)[C@@H]([C@H]4C)[C@]3(C)C(=O)C[C@@H]12,,-4.583,30.5,3.0,0,OGHYZHNTIINXEO-UHFFFAOYSA-N,26.121572,,, -NCGC00159574-09,,COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1,,-5.5238,16.142,4.0,0,OGNYUTNQZVRGMN-UHFFFAOYSA-N,2.993486,,, -NCGC00380315-02,,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,,-4.5238,-11.531,4.0,0,OGTDCWCKOKLYSK-UHFFFAOYSA-N,29.934865,,, -NCGC00386201-01,,CC1(C)SC2C(NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2C1C(=O)O,,,0.0,4.0,0,OHKOGUYZJXTSFX-UHFFFAOYSA-N,,,, -NCGC00169648-02,,O=C(O)CCc1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,OHMWGMHIZWOKHV-UHFFFAOYSA-N,,,, -NCGC00344511-04,,Cc1cccc2c1CC[C@H](CN1CCC(c3c(Cl)cccc3Cl)CC1)C[C@@H]2O,,,0.0,4.0,0,OHRDCQFCAWLDBP-UHFFFAOYSA-N,,,, -NCGC00380314-01,,C/C=C(/C=C(C)/C=C/C=C/C=C(\C)C(=O)C12OC1C(O)(CCO)NC2=O)C(=O)OC,,,0.0,4.0,0,OHWILISHWFHITP-UHFFFAOYSA-N,,,, -NCGC00381024-01,,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,,,0.0,4.0,0,OIMUSOLEDHKDCV-UHFFFAOYSA-N,,,, -NCGC00486944-01,,CC(C)NC(=O)N1CC[C@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1,,-5.1969,13.564,4.0,0,OINGHOPGNMYCAB-UHFFFAOYSA-N,6.355291,,, -NCGC00485114-01,,CC(C)c1ccc(CC(=O)N2CCC[C@@H](c3cccc(OC(C)(C)C(=O)[O-])c3)C2)cc1,,-5.4238,23.0,4.0,0,OISHBINQIFNIPV-UHFFFAOYSA-N,3.768576,,, -NCGC00385970-01,,CCC/C=C/C(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@H]3O,,-5.4475,23.0,2.4,0,OIUZCPBHTUXVAW-UHFFFAOYSA-N,3.569016,,, -NCGC00169684-02,,C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1OC(=O)/C=C/c1ccc(O)cc1,,,0.0,4.0,0,OJAGBDHRHPCDLN-UHFFFAOYSA-N,,,, -NCGC00385783-01,,OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,,,0.0,4.0,0,OJDSCNUKKOKOQJ-UHFFFAOYSA-N,,,, -NCGC00371156-09,,N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12,,-4.3738,-13.097,4.0,0,OJFKUJDRGJSAQB-UHFFFAOYSA-N,42.284121,,, -NCGC00168973-03,,CSC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32,,-4.9851,-17.584,4.0,0,OJISWUQNQQWEND-UHFFFAOYSA-N,10.350023,,, -NCGC00024307-05,,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)O)N(C)C1,,,0.0,4.0,0,OJMMVQQUTAEWLP-UHFFFAOYSA-N,,,, -NCGC00389635-02,,CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21,,,0.0,4.0,0,OJPLJFIFUQPSJR-UHFFFAOYSA-N,,,, -NCGC00381068-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(C#N)c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.0351,-18.757,4.0,0,OJPOTPLCXUWMGI-UHFFFAOYSA-N,9.224468,,, -NCGC00385429-01,,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O,,-4.733,37.135,3.0,0,OJUHVMFEIHLXJR-UHFFFAOYSA-N,18.492656,,, -NCGC00485881-01,,CNCCC(c1cccs1)c1ccc(O)c2ccccc12,,-6.0238,70.154,1.2,1,OJXMJLCWKLPCHB-UHFFFAOYSA-N,0.946624,,, -NCGC00485326-01,,CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(N)=O,,-5.9507,22.956,1.4,0,OJXWEKGZQZOOJV-UHFFFAOYSA-N,1.120321,,, -NCGC00385626-01,,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,,-4.9851,23.344,2.4,0,OJZQWQZTFYKVNT-UHFFFAOYSA-N,10.350023,,, -NCGC00379066-01,,C[S+](=O)([O-])Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1,,-5.0738,18.2,4.0,0,OKFDRAHPFKMAJH-UHFFFAOYSA-N,8.436791,,, -NCGC00346747-02,,CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1,,-4.7738,26.321,2.4,0,OKFYOOFXVBCIIP-UHFFFAOYSA-N,16.833612,,, -NCGC00180052-02,,C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,OKNPZRJNRSGKME-UHFFFAOYSA-N,,,, -NCGC00381335-01,,C=CC(C)(O)CC/C=C(\C)C(=O)OC1C(O)C(CO)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(COC7OCC(OC(C)=O)C(O)C7OC7OC(COC(C)=O)C(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)C(O)C3O)C1OC1OCC(OC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C1O,,,0.0,4.0,0,OKNVMWXBWKWFGA-UHFFFAOYSA-N,,,, -NCGC00387146-01,,NCCCCCNC1(c2ccccc2)CCCCC1,,,0.0,4.0,0,OKTBCPWVSCKWIW-UHFFFAOYSA-N,,,, -NCGC00169796-02,,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.0351,-18.5,4.0,0,OKUGUNDXBGUFPA-UHFFFAOYSA-N,9.224468,,, -NCGC00380234-01,,O=C(O[C@H]1[C@H](Oc2ccc(O)cc2CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1,,,0.0,4.0,0,OKUXNMMTKMWVBG-UHFFFAOYSA-N,,,, -NCGC00371144-03,,O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1,,-5.0238,-28.773,4.0,0,OKVOKULYZXODKU-UHFFFAOYSA-N,9.466235,,, -NCGC00385578-01,,COc1cc(O)cc2c1C(=O)OC(C)CCCCCCC2,,-4.4238,18.213,4.0,0,OKWRDLQBKAOJNC-UHFFFAOYSA-N,37.685762,,, -NCGC00169578-03,,Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1,,-4.733,-14.713,4.0,0,OLARKEMZPWGFJU-UHFFFAOYSA-N,18.492656,,, -NCGC00168932-02,,COc1cc2occc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1CCC(=O)O,,,0.0,4.0,0,OLFRCQFNQXYDGW-UHFFFAOYSA-N,,,, -NCGC00263575-07,,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,,,0.0,4.0,0,OLNTVTPDXPETLC-UHFFFAOYSA-N,,,, -NCGC00381200-01,,CC1=CC(=O)OC(C)(CC(C)(O)C(=O)O)C1,,-4.5738,-17.613,4.0,0,OLSZGECXFBCCRZ-UHFFFAOYSA-N,26.679476,,, -NCGC00371036-02,,N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2,,-5.8238,35.4,1.2,1,OLWRVVHPJFLNPW-UHFFFAOYSA-N,1.500297,,, -NCGC00384879-01,,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C8[C@H](O)C[C@@]7(C)[C@]5(C)CC6)OC[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-6.2975,23.966,1.4,0,OMFMRYFFZXXOPU-UHFFFAOYSA-N,0.504137,,, -NCGC00390625-01,,COc1ccc(C(C)(C)C)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1,,-5.3738,18.15,4.0,0,OMPCVMLFFSQFIX-UHFFFAOYSA-N,4.228412,,, -NCGC00384745-01,,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,,-5.2007,-15.843,4.0,0,OMPFZUXZCIVLSI-UHFFFAOYSA-N,6.300027,,, -NCGC00385007-02,,COC(=O)c1ccc(OC(CO)C(O)c2ccc(O)c(OC)c2)c(OC)c1,,,0.0,4.0,0,OMXHMQVMAFLCRB-UHFFFAOYSA-N,,,, -NCGC00379032-04,,COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C,,,0.0,4.0,0,ONDYALNGTUAJDX-UHFFFAOYSA-N,,,, -NCGC00263164-14,,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC,,,0.0,4.0,0,ONIQOQHATWINJY-UHFFFAOYSA-N,,,, -NCGC00166138-05,,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C,,-4.6738,11.5,4.0,0,ONKUMRGIYFNPJW-UHFFFAOYSA-N,21.192261,,, -NCGC00381278-01,,C=C1[C@@H]2CC[C@@H]3[C@@](CCC4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)CC(C)C)C[C@]43C)(C2)[C@H]1O,,-5.1507,-18.409,4.0,0,ONMAWHWGRYJWEX-UHFFFAOYSA-N,7.068747,,, -NCGC00183843-01,,O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21,,-4.5238,17.23,4.0,0,ONNOFKFOZAJDHT-UHFFFAOYSA-N,29.934865,,, -NCGC00263201-02,,COc1cc2c(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1,,-4.4238,25.832,2.4,0,ONSZEUCTVQJHOZ-UHFFFAOYSA-N,37.685762,,, -NCGC00385728-01,,OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,,-4.8851,-11.725,4.0,0,ONUWJUACWORIMJ-UHFFFAOYSA-N,13.029907,,, -NCGC00370782-01,,CC1CCN(C(c2ccc(F)cc2)c2ccc(C(C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1,,-5.4238,17.015,4.0,0,ONYWALXTZFPKAS-UHFFFAOYSA-N,3.768576,,, -NCGC00389721-01,,CC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)NC(CC(=O)O)C(=O)COc1c(F)cccc1F,,-5.1238,29.0,2.2,1,OOBJCYKITXPCNS-UHFFFAOYSA-N,7.519298,,, -NCGC00390792-01,,Cc1occc1C(=O)n1ccnc1,,,0.0,4.0,0,OOBPIWAAJBRELM-UHFFFAOYSA-N,,,, -NCGC00385292-01,,COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3C(O)C(O)C12,,-4.883,12.317,4.0,0,OOJGKIYLKJDMTJ-UHFFFAOYSA-N,13.091798,,, -NCGC00378913-02,,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,,-5.0738,13.933,4.0,0,OOLLAFOLCSJHRE-UHFFFAOYSA-N,8.436791,,, -NCGC00345845-02,,Cc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1Nc1cccc([S+](=O)([O-])NC(C)(C)C)c1,,,0.0,4.0,0,OOSKXASFJFSOBK-UHFFFAOYSA-N,,,, -NCGC00168759-10,,O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,,,0.0,4.0,0,OOUGLTULBSNHNF-UHFFFAOYSA-N,,,, -NCGC00168928-02,,C=CC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1,,-4.733,-30.892,4.0,0,OOXBEOHCOCMKAC-UHFFFAOYSA-N,18.492656,,, -NCGC00346641-07,,CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1,,,0.0,4.0,0,OPIKUXLJQFYMSC-UHFFFAOYSA-N,,,, -NCGC00379004-01,,Oc1ccc(-c2cnc3ccc(NCc4ccco4)nn23)cc1,,,0.0,4.0,0,OPKXXSDVMPBIOF-UHFFFAOYSA-N,,,, -NCGC00388162-02,,N[S+](=O)([O-])c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1,,,0.0,4.0,0,OPPCVEVPKHRJNY-UHFFFAOYSA-N,,,, -NCGC00370857-01,,CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1,,-4.4238,27.146,2.4,0,OPWQYOUZRHDKBR-UHFFFAOYSA-N,37.685762,,, -NCGC00386592-01,,Cc1ccccc1NC(=O)Nc1ccc(CN2C(=O)N([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3ccccc3)C(=O)C2(C)C)cc1,,-5.6238,17.507,4.0,0,OPZVCXYTOHAOHN-UHFFFAOYSA-N,2.377811,,, -NCGC00079434-06,,C[S+](=O)([O-])N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21,,-4.6738,14.5,4.0,0,OQAFDLPAPSSOHY-UHFFFAOYSA-N,21.192261,,, -NCGC00370957-01,,O=C(c1ccccn1)c1cnn2c(-c3ccncc3)ccnc12,,,0.0,4.0,0,OQJFBUOFGHPMSR-UHFFFAOYSA-N,,,, -NCGC00371028-01,,CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21,,,0.0,4.0,0,OQVLOWLEEHYBJH-UHFFFAOYSA-N,,,, -NCGC00164557-06,,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,,,0.0,4.0,0,OROAFUQRIXKEMV-UHFFFAOYSA-N,,,, -NCGC00385861-01,,CC(C)(O)C1CCC2(C)C3C(O)C4C(C13)C42CO,,,0.0,4.0,0,ORUMCUXABQCFEG-UHFFFAOYSA-N,,,, -NCGC00380508-01,,C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O,,,0.0,4.0,0,OSDVNRJELRKKGM-UHFFFAOYSA-N,,,, -NCGC00380446-01,,COC1=Cc2c(nc3n(c2=O)C(C)C(=O)NC3(O)C(C)C)OC=C1,,-4.583,-17.846,4.0,0,OSDYZSDCSJYUFO-UHFFFAOYSA-N,26.121572,,, -NCGC00263219-08,,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2,,-4.6238,37.879,2.4,0,OSFCMRGOZNQUSW-UHFFFAOYSA-N,23.778108,,, -NCGC00347708-02,,CC1CCC2(OC1)OC1CC3C4CCC5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)C1C2C,,-4.9007,-10.594,4.0,0,OSHZDTNWJYPSSP-UHFFFAOYSA-N,12.570207,,, -NCGC00485834-01,,Oc1ccc2c3c1O[C@H]1[C@H](N(CCCl)CCCl)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314,,,0.0,4.0,0,OSLQQDMGHVQLCH-UHFFFAOYSA-N,,,, -NCGC00385291-01,,CC(=O)C=C=C1C(C)(C)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)O,,,0.0,4.0,0,OSUSRWMGHUUXBY-UHFFFAOYSA-N,,,, -NCGC00385602-01,,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O,,-5.7469,13.608,4.0,0,OTDSQLNKKIPGLS-UHFFFAOYSA-N,1.791164,,, -NCGC00380952-01,,CC(=O)O[C@H]1[C@H](C)[C@@H](O)[C@H]2[C@@H]1C=C(C(=O)O)[C@H]1C[C@@H]3[C@H]([C@H]21)[C@H]1C(=O)O[C@@H]2CC[C@@]3(C)O[C@]1(O)[C@@H]2C,,-4.7851,-18.582,4.0,0,OTGHTIDLDTWPFJ-UHFFFAOYSA-N,16.403681,,, -NCGC00385727-01,,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)C2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,,,0.0,4.0,0,OTIOLMDUPDTDHA-UHFFFAOYSA-N,,,, -NCGC00381026-01,,C/C=C(/C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C)C(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)C(OC(=O)/C=C/C=C/C=C/CCC)C(OC(C)=O)C12CO,,-6.0475,13.0,4.0,0,OTTJFHNMPMLQHK-UHFFFAOYSA-N,0.896496,,, -NCGC00485452-01,,COCC(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1,,,0.0,4.0,0,OTTRPENKLJUDGY-UHFFFAOYSA-N,,,, -NCGC00385941-01,,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O,,-5.0738,12.613,4.0,0,OUGZTEBDFKLHPZ-UHFFFAOYSA-N,8.436791,,, -NCGC00241099-06,,CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,,-5.1238,22.0,1.4,0,OUKYUETWWIPKQR-UHFFFAOYSA-N,7.519298,,, -NCGC00385947-01,,O=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O,,-4.533,-11.34,4.0,0,OUSLYTBGQGKTME-UHFFFAOYSA-N,29.308885,,, -NCGC00386838-01,,COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2cc(Cl)ccc12,,-5.7238,22.783,1.4,0,OUZUXYQXCXYGMX-UHFFFAOYSA-N,1.888762,,, -NCGC00380667-01,,CS[C@]1(CO)C(=O)N2[C@H]3C(=CC=C[C@@H]3O)C[C@@]2(SC)C(=O)N1C,,-4.733,40.04,3.0,0,OVBAGMZLGLXSBN-UHFFFAOYSA-N,18.492656,,, -NCGC00351602-05,,COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,,-5.4738,18.945,4.0,0,OVDSPTSBIQCAIN-UHFFFAOYSA-N,3.358747,,, -NCGC00384655-01,,CC(=O)O[C@H]1C(=O)[C@]2(C)C(O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C,,,0.0,4.0,0,OVMSOCFBDVBLFW-UHFFFAOYSA-N,,,, -NCGC00390574-01,,CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1,,-5.6238,17.325,4.0,0,OVUNRYUVDVWTTE-UHFFFAOYSA-N,2.377811,,, -NCGC00387053-01,,CN(C(=O)Cc1ccccc1)C(CN1CCCC1)c1ccccc1,,,0.0,4.0,0,OVZWUDZIAAHNFG-UHFFFAOYSA-N,,,, -NCGC00386141-01,,COc1cc(OC)c(/C=C/[S+](=O)([O-])Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1,,-4.8738,17.948,4.0,0,OWBFCJROIKNMGD-UHFFFAOYSA-N,13.371413,,, -NCGC00385518-01,,COc1ccc2c3ccnc4ccc(=O)n(c2c1)c43,,,0.0,4.0,0,OWCRARVHWCCRAG-UHFFFAOYSA-N,,,, -NCGC00166153-03,,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,,-6.4738,-5.204,4.0,0,OWEGWHBOCFMBLP-UHFFFAOYSA-N,0.335875,,, -NCGC00380297-01,,Cc1cc2c(c(=O)[nH]1)OC(C(O)CC(C)C)O2,,-4.5238,50.89,3.0,0,OWGDONWQBHBJKL-UHFFFAOYSA-N,29.934865,,, -NCGC00380128-01,,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC=C5C[C@H](O)C[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,,,0.0,4.0,0,OWGURJWJHWYCIQ-UHFFFAOYSA-N,,,, -NCGC00263773-18,,COc1cccc(CNc2ccc([S+](=O)([O-])Nc3nc4ccccc4s3)cc2)c1O,,-4.5738,27.747,2.4,0,OWHBVKBNNRYMIN-UHFFFAOYSA-N,26.679476,,, -NCGC00385247-01,,C/C1=C\C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(C)=C/[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,,,0.0,4.0,0,OWPORVMZZJAHEF-UHFFFAOYSA-N,,,, -NCGC00384918-01,,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1,,,0.0,4.0,0,OWPWFVVPBYFKBG-UHFFFAOYSA-N,,,, -NCGC00384914-01,,CC1(C)CC[C@]2(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,,-5.8969,19.022,4.0,0,OWRMMXDXVOHFNG-UHFFFAOYSA-N,1.268047,,, -NCGC00485089-01,,CC(C)CNCc1ccc(-c2ccccc2[S+](=O)([O-])N2CCCC2)cc1,,,0.0,4.0,0,OWVIKBRKPCTDEP-UHFFFAOYSA-N,,,, -NCGC00378806-01,,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,,,0.0,4.0,0,OWXBJAPOSQSWAO-UHFFFAOYSA-N,,,, -NCGC00385271-01,,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O,,,0.0,4.0,0,OXHVZEZYYQQCRJ-UHFFFAOYSA-N,,,, -NCGC00385378-01,,CC(=O)O[C@H]1C[C@@H](C)O[C@H]2O[C@@H]3CC4CC[C@@H]5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C=O)C[C@H]3O[C@]21O,,-5.1507,50.589,3.0,0,OXKMZIABKYHLAR-UHFFFAOYSA-N,7.068747,,, -NCGC00380493-01,,Cc1occc(=O)c1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,OXNYNKGAOAFFBD-UHFFFAOYSA-N,,,, -NCGC00379200-06,,COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3[S+](=O)([O-])c3ccc(C)cc3)n2)cc1,,,0.0,4.0,0,OXQNLLVUVDAEHC-UHFFFAOYSA-N,,,, -NCGC00169714-02,,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)C5CC[C@]43C)C2[C@]1(C)O,,,0.0,4.0,0,OXVUXGFZHDKYLS-UHFFFAOYSA-N,,,, -NCGC00385554-01,,CC(=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3,,-5.633,17.642,4.0,0,OXWZCBBGEYDJCU-UHFFFAOYSA-N,2.328088,,, -NCGC00384844-01,,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCCCCN1,,,0.0,4.0,0,OYFVPOABQXXDNO-UHFFFAOYSA-N,,,, -NCGC00385983-01,,COc1cc(/C=C/C=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,OYTCTPHTVUEGCL-UHFFFAOYSA-N,,,, -NCGC00167438-02,,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,,-4.6238,-12.288,4.0,0,OYYDSUSKLWTMMQ-UHFFFAOYSA-N,23.778108,,, -NCGC00485960-01,,CCCC[S+](=O)([O-])Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,,-5.3738,15.567,4.0,0,OZBDTKLWBSATSN-UHFFFAOYSA-N,4.228412,,, -NCGC00380876-01,,COC(=O)c1c(CC=C(C)C)c(OC2OC(CO)C(O)C(O)C2O)c2ccccc2c1OC1OC(CO)C(O)C(O)C1O,,-4.9007,-17.55,4.0,0,OZDABLANSWPSGY-UHFFFAOYSA-N,12.570207,,, -NCGC00380716-01,,CC(=O)OC1C(O)C(C)(O)C(/C=C/C(=O)O)C2(C)CCCC(C)(C)C12,,,0.0,4.0,0,OZESVNMBZAEFCX-UHFFFAOYSA-N,,,, -NCGC00385428-01,,C/C(=C\C1CCC(C)C2CCC3(C)OC123)C(=O)O,,-4.4238,30.793,2.4,0,OZFIJBRLEXJLPY-UHFFFAOYSA-N,37.685762,,, -NCGC00384533-01,,C/C=C(/C)C(=O)OC1C(OC(C)=O)C23C(O)OC4(CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(C)C(O)C(O)C8OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2OC(C)=O)C3CC1(C)C,,,0.0,4.0,0,OZHHCUMXMKJHSM-UHFFFAOYSA-N,,,, -NCGC00380275-01,,CC/C=C\CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.7738,-16.112,4.0,0,OZIPFYKAIOOVEJ-UHFFFAOYSA-N,16.833612,,, -NCGC00346631-02,NCGC00378767-02,CNC(=O)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1,CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1,,0.0,4.0,0,OZPFIJIOIVJZMN-UHFFFAOYSA-N,,,, -NCGC00386673-01,,NC(=O)c1cnc(NCCc2ccc(O)c(Cl)c2)nc1NCc1ccccc1,,,0.0,4.0,0,OZRMEKAUZBKTTC-UHFFFAOYSA-N,,,, -NCGC00181910-01,,CN(C)C(=O)CNC(=O)Cc1ccccc1,,,0.0,4.0,0,OZTTXCISDPJUDI-UHFFFAOYSA-N,,,, -NCGC00485965-01,,CC(C)=CC/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,,-5.1238,21.16,2.4,0,OZTXYFOXQFKYRP-UHFFFAOYSA-N,7.519298,,, -NCGC00384209-01,,COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNC(C(F)(F)F)C3)cc2)c(=O)n4C)cn1,,,0.0,4.0,0,OZZKIDQZIPMFBM-UHFFFAOYSA-N,,,, -NCGC00385148-01,,CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1,,-5.4007,13.5,4.0,0,PACOALGXOJLUSI-UHFFFAOYSA-N,3.975049,,, -NCGC00387180-01,,CC(C)c1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,,,0.0,4.0,0,PAEBEUZTAPIOIO-UHFFFAOYSA-N,,,, -NCGC00347532-02,,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,,-4.7351,14.717,4.0,0,PAEOIXITAYMQRF-UHFFFAOYSA-N,18.405232,,, -NCGC00346711-02,,C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12,,,0.0,4.0,0,PAFKTGFSEFKSQG-UHFFFAOYSA-N,,,, -NCGC00015187-02,NCGC00024976-06,CCNC(=O)C1OC(n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)C(O)C1O,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O,,-5.38,4.0,0,PAOANWZGLPPROA-UHFFFAOYSA-N,, 21.192261,, -NCGC00381091-01,,COC(CCc1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1,,,0.0,4.0,0,PASZRDILCDRSOZ-UHFFFAOYSA-N,,,, -NCGC00384208-01,,CC(N[C@H]1C[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2,,,0.0,4.0,0,PAXGPAVOMLKKDQ-UHFFFAOYSA-N,,,, -MLS002702049-02,,N=c1nc2n(cc1F)C1OC(CO)C(O)C1O2,,,0.0,4.0,0,PAYBYKKERMGTSS-UHFFFAOYSA-N,,,, -NCGC00385918-01,,C=C1C(OC(C)=O)CCC2(C)CC3(OC)OC(=O)C(C)=C3CC12,,,0.0,4.0,0,PAZOLAPVCOLMKJ-UHFFFAOYSA-N,,,, -NCGC00169728-02,,CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C,,-4.5238,38.171,3.0,0,PAZRNFHBUAVIRN-UHFFFAOYSA-N,29.934865,,, -NCGC00389215-01,,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,,,0.0,4.0,0,PBAPPPCECJKMCM-UHFFFAOYSA-N,,,, -NCGC00384614-01,,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,-4.9351,-19.949,4.0,0,PBILEZBWIBJOSA-UHFFFAOYSA-N,11.612917,,, -NCGC00385504-01,,CC(C)=CCC(O)/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.833,-11.469,4.0,0,PBPYEEMQIFDGSQ-UHFFFAOYSA-N,14.689239,,, -NCGC00485919-01,,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,,-4.5738,22.874,4.0,0,PBSOJKPTQWWJJD-UHFFFAOYSA-N,26.679476,,, -NCGC00385645-01,,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O,,-5.1851,36.483,2.2,1,PCASZNXKLGTEGB-UHFFFAOYSA-N,6.530423,,, -NCGC00380663-01,,CC1OC2OC(=O)C3(C)CC4C5(CO5)C5=CC(=O)OC(C)(C)C5=CC(=O)C4(C)C(C1=O)C23,,-4.7351,30.924,2.4,0,PCBBMDQLBUYDDZ-UHFFFAOYSA-N,18.405232,,, -NCGC00378571-02,NCGC00346435-04,NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12,NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12,,0.0,4.0,0,PCHKPVIQAHNQLW-UHFFFAOYSA-N,,,, -NCGC00386341-01,,CCn1cc(NC(=S)Nc2cc(Cl)ccc2OC)c(C(N)=O)n1,,,0.0,4.0,0,PCHRYHSDDPPZBV-UHFFFAOYSA-N,,,, -NCGC00384953-01,,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,,,0.0,4.0,0,PCHWYSGBVKSPAM-UHFFFAOYSA-N,,,, -NCGC00384790-01,,C=C1C(=O)OC2/C=C(\COO)CC/C=C(\COC(C)=O)CC(OC(=O)C(C)CC)C12,,-5.6351,11.136,4.0,0,PCLOCELNWLWLIJ-UHFFFAOYSA-N,2.317081,,, -NCGC00387165-01,,CC(C)c1ccccc1OC(=O)NCCc1ccc2ccccc2c1,,,0.0,4.0,0,PCNJGBMWAZRVEA-UHFFFAOYSA-N,,,, -NCGC00346739-06,,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N,,-4.3738,13.69,4.0,0,PCOBBVZJEWWZFR-UHFFFAOYSA-N,42.284121,,, -NCGC00385736-01,,CC1(CO)CC(O)C2(C)CCC3(C)C(=CCC4C5(C=O)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,,-5.0469,41.184,3.0,0,PCPOJCNRMQVMOI-UHFFFAOYSA-N,8.977087,,, -NCGC00015339-08,,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21,,,0.0,4.0,0,PCSWXVJAIHCTMO-UHFFFAOYSA-P,,,, -NCGC00371074-02,,Clc1cccc(COc2cncc(N3CCNCC3)n2)c1,,-4.6238,16.922,4.0,0,PCWGGOVOEWHPMG-UHFFFAOYSA-N,23.778108,,, -NCGC00023509-16,,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,,-4.6851,-14.154,4.0,0,PCZOHLXUXFIOCF-UHFFFAOYSA-N,20.651011,,, -NCGC00384492-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-6.0975,14.937,4.0,0,PDCAFVYIKFVFFL-UHFFFAOYSA-N,0.799003,,, -NCGC00385546-01,,CC(=O)O[C@H]1C[C@@H](O)C(C)(C)C2C[C@@H](OC(C)=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@]21C,,,0.0,4.0,0,PDKGFQJSCXMICA-UHFFFAOYSA-N,,,, -NCGC00263161-11,,OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,,-5.3238,12.5,4.0,0,PDMUGYOXRHVNMO-UHFFFAOYSA-N,4.744356,,, -NCGC00345831-03,,COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1,,-4.7238,-9.599,4.0,0,PDTYLGXVBIWRIM-UHFFFAOYSA-N,18.887623,,, -NCGC00380980-02,,COC(=O)C(CC1(O)c2ccccc2N2C(=O)C(C)(C)N(O)C21)n1cnc2ccccc2c1=O,,-4.6851,16.268,4.0,0,PDUNPLZHIQQDAD-UHFFFAOYSA-N,20.651011,,, -NCGC00421818-01,,N=C(N)N/N=C/c1ccccc1Cl,,,0.0,4.0,0,PDWJALXSRRSUHR-UHFFFAOYSA-N,,,, -NCGC00378759-01,,COc1ccc(-c2cc3onc(-c4ccncc4)c3c(=O)n2C)cc1,,,0.0,4.0,0,PDWYBOZNEVALOV-UHFFFAOYSA-N,,,, -NCGC00263176-03,,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl,,-4.6238,-18.266,4.0,0,PDYXPCKITKHFOZ-UHFFFAOYSA-N,23.778108,,, -NCGC00386906-01,,O=C(c1ccc(C#Cc2cccc(F)c2)cn1)N1CC2CC2C1,,,0.0,4.0,0,PEDQCOLPUZUUGO-UHFFFAOYSA-N,,,, -NCGC00385276-01,,C[C@@H]1C[C@@H](O)[C@@]23CO[C@]2(CO)C[C@@H](O)CC3[C@@]12CC(c1ccoc1)OC2=O,,-4.533,12.178,4.0,0,PEEGIHKIWQFTKW-UHFFFAOYSA-N,29.308885,,, -NCGC00380738-02,,CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3c(O)cc(C(=O)O)cc3O)C(O)C(O)C2O)CC1,,,0.0,4.0,0,PEERGVFNQUXNQA-UHFFFAOYSA-N,,,, -NCGC00380550-01,,C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCOC(=O)CCC(=O)O,,,0.0,4.0,0,PEFFBGFCZXFQSX-UHFFFAOYSA-N,,,, -NCGC00347774-02,,COc1cc(/C=C/C(=O)OC2CC(OC(C)=O)C(OC(C)=O)C3C2CCC2C(=O)OC(c4ccoc4)CC23C)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,PEIIVQGCRPEHQK-UHFFFAOYSA-N,,,, -NCGC00485901-01,,Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1,,-4.8238,73.922,2.2,1,PELFTNQHGSITLB-UHFFFAOYSA-N,15.002972,,, -NCGC00386418-01,,O=C(CO)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,,,0.0,4.0,0,PFCRQPBOOFTZGQ-UHFFFAOYSA-N,,,, -NCGC00169506-02,,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C12,,,0.0,4.0,0,PFCVZKFJHRCLCC-UHFFFAOYSA-N,,,, -NCGC00385873-01,,C=C(C(=O)O)C1CCC(C)C2CCC(=O)OC2(C)C1,,,0.0,4.0,0,PFEDOONBTJJKHZ-UHFFFAOYSA-N,,,, -NCGC00370944-01,,CC1(C)CCC(C)(C)c2cc3c(cc21)Sc1ccccc1N=C3c1ccc(C(=O)O)cc1,,,0.0,4.0,0,PFGCWQPTOKPRRK-UHFFFAOYSA-N,,,, -NCGC00351776-03,,CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21,,,0.0,4.0,0,PFHDWRIVDDIFRP-UHFFFAOYSA-N,,,, -NCGC00389228-01,,CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#CC(C)(O)COC)nc21,,-4.6238,20.0,4.0,0,PFMPOBVAYMTUOX-UHFFFAOYSA-N,23.778108,,, -NCGC00390645-01,,COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCOCC2)c2ccccc12,,-4.8738,24.291,2.4,0,PFPSFENQCNMITC-UHFFFAOYSA-N,13.371413,,, -NCGC00484057-01,,CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C,,,0.0,4.0,0,PGAUJQOPTMSERF-UHFFFAOYSA-N,,,, -NCGC00384992-01,,CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCC1=CC(O)OC1=O,,-4.633,33.114,3.0,0,PGEAMAHHYHSLDB-UHFFFAOYSA-N,23.280875,,, -NCGC00162463-03,,C[C@H](CCC(=O)[O-])C[C@H](C)C[C@H](C)C(=O)/C=C(\[O-])[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,,,0.0,4.0,0,PGHMRUGBZOYCAA-UHFFFAOYSA-N,,,, -NCGC00481106-01,,CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@H]1c1ccc(C#N)nc1,,,0.0,4.0,0,PGIVGIFOWOVINL-UHFFFAOYSA-N,,,, -NCGC00380437-01,,CC1(C)CCCC2(C)C1C(=O)C=C(C(=O)O)C2(O)C(=O)O,,-4.4238,29.154,2.4,0,PGLVYVVSOKZCHI-UHFFFAOYSA-N,37.685762,,, -NCGC00389279-01,,Cc1ccc(C(=O)N(CCCN)C(c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1,,-5.3238,20.717,2.4,0,PGXYIBJJCLWJST-UHFFFAOYSA-N,4.744356,,, -NCGC00380783-01,,COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(OC)cc2c(c1O)C1CCCC(C)(O2)O1,,,0.0,4.0,0,PGZQNTPBISAIJS-UHFFFAOYSA-N,,,, -NCGC00380131-01,,CCCC1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2,,-4.6851,26.146,2.4,0,PHCSXGHZIAKXHR-UHFFFAOYSA-N,20.651011,,, -NCGC00384572-01,,COc1cc(C2Oc3c(O)cc(CCCO)cc3C2CO)ccc1O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O,,-5.0351,-18.32,4.0,0,PHHIEOZUONPPQY-UHFFFAOYSA-N,9.224468,,, -NCGC00385012-01,,CC(=O)O[C@H]1CC2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)C2[C@]12CO2,,,0.0,4.0,0,PHHROXLDZHUIGO-UHFFFAOYSA-N,,,, -NCGC00385272-01,,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCc1ccoc1,,-4.633,29.0,2.4,0,PHKSUFCCGLWIMC-UHFFFAOYSA-N,23.280875,,, -NCGC00370712-03,,CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1,,,0.0,4.0,0,PHMGZAICAOYEAF-UHFFFAOYSA-N,,,, -NCGC00273985-04,,CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1,,-5.4238,25.705,1.4,0,PHNZIIMWDVXPGG-UHFFFAOYSA-N,3.768576,,, -NCGC00380205-01,,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCCNC(=N)N)C(=O)O,,-4.9351,24.954,4.0,0,PHSKBYXSIKEPBQ-UHFFFAOYSA-N,11.612917,,, -NCGC00378833-03,,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl)OCO2,,-4.6238,19.219,4.0,0,PHWXUGHIIBDVKD-UHFFFAOYSA-N,23.778108,,, -NCGC00263152-14,,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,,,0.0,4.0,0,PHXJVRSECIGDHY-UHFFFAOYSA-N,,,, -NCGC00378997-05,,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(O[S+](=O)([O-])O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,,-5.0351,33.5,2.2,1,PIEUQSKUWLMALL-UHFFFAOYSA-N,9.224468,,, -NCGC00093889-13,,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,,-4.5738,37.978,3.0,0,PIJVFDBKTWXHHD-UHFFFAOYSA-N,26.679476,,, -NCGC00179850-02,,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1,,,0.0,4.0,0,PILWRMVFWRVMAP-UHFFFAOYSA-N,,,, -NCGC00485142-01,,C=C(C)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,,,0.0,4.0,0,PIMZUZSSNYHVCU-UHFFFAOYSA-N,,,, -NCGC00385809-01,,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21,,,0.0,4.0,0,PJDABWGWSDUIAM-UHFFFAOYSA-N,,,, -NCGC00371029-01,,Cc1c(C(=O)NCc2cccnc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,,,0.0,4.0,0,PJEIKJFNEFJFLA-UHFFFAOYSA-N,,,, -NCGC00378939-05,,CCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1,,,0.0,4.0,0,PJNSMUBMSNAEEN-UHFFFAOYSA-N,,,, -NCGC00390385-01,,CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,,-4.6738,13.549,4.0,0,PJYYBCXMCWDUAZ-UHFFFAOYSA-N,21.192261,,, -NCGC00168841-03,,COc1cc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O,,-4.833,-15.155,4.0,0,PKAIECBWQZFYRP-UHFFFAOYSA-N,14.689239,,, -NCGC00250375-14,,CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1,,-5.0738,10.887,4.0,0,PKCDDUHJAFVJJB-UHFFFAOYSA-N,8.436791,,, -NCGC00390402-02,,COc1ccc(-c2cc(C(O)C3CCCCN3)c3ccccc3n2)cc1,,,0.0,4.0,0,PKDJQOGOVQLPPG-UHFFFAOYSA-N,,,, -NCGC00180775-03,,C=C1CC23CC(=O)C4C(CO)(CO)CCCC4(C)C2CCC1C3,,,0.0,4.0,0,PKKZJBBNWQFEBZ-UHFFFAOYSA-N,,,, -NCGC00380658-01,,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-5.1507,-13.229,4.0,0,PKLYKXCZFIDRLH-UHFFFAOYSA-N,7.068747,,, -NCGC00015480-19,,CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O,,-5.4738,12.255,4.0,0,PKNYXWMTHFMHKD-UHFFFAOYSA-N,3.358747,,, -NCGC00389768-02,,CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21,,,0.0,4.0,0,PKXWXXPNHIWQHW-UHFFFAOYSA-N,,,, -NCGC00385189-01,,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,-5.6969,17.189,4.0,0,PKZLCDIEFSFXDK-UHFFFAOYSA-N,2.009719,,, -NCGC00347828-02,,CC1=CC2/C=C(\C)CCC(O)C(O)C(O)CC(=O)C23C(=O)NC(CC(C)C)C3C1C,,-5.8351,22.347,1.4,0,PLGNVFSTPJUFKJ-UHFFFAOYSA-N,1.46198,,, -NCGC00389510-02,,Cn1cncc1C(N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,,-5.2238,18.513,4.0,0,PLHJCIYEEKOWNM-UHFFFAOYSA-N,5.972791,,, -NCGC00263177-05,,C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1,,,0.0,4.0,0,PLIVFNIUGLLCEK-UHFFFAOYSA-N,,,, -NCGC00385643-01,,C=CC1(C)C=C2C(O)CC3C(C)(C(=O)O)CCCC3(C)C2CC1,,-4.733,26.042,4.0,0,PLKOJNUQWAKPNC-UHFFFAOYSA-N,18.492656,,, -NCGC00385274-01,,C=C1C(=O)OC2C1CCC1(C)C(O)CC=C(C)C21,,,0.0,4.0,0,PLSSEPIRACGCBO-UHFFFAOYSA-N,,,, -NCGC00378763-01,,COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1,,-4.4238,-11.0,4.0,0,PLUNHTNXNNOVCR-UHFFFAOYSA-O,37.685762,,, -NCGC00380751-01,,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(OC(C)=O)CC(C)C2,,-4.933,10.431,4.0,0,PLYNBLLEIDIMDU-UHFFFAOYSA-N,11.668077,,, -NCGC00093704-17,NCGC00386167-01,C/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C,,12.5275,4.0,0,PMATZTZNYRCHOR-UHFFFAOYSA-N,2.065101, 4.120418,, -NCGC00183005-01,,O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2.O=C(O)/C=C/C(=O)O,,-4.5738,15.582,4.0,0,PMBLXLOXUGVTGB-UHFFFAOYSA-N,26.679476,,, -NCGC00385508-01,,COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2,,-4.783,-16.421,4.0,0,PMBZSEOAOIYRMW-UHFFFAOYSA-N,16.481597,,, -NCGC00347546-02,,CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4=O,,,0.0,4.0,0,PMCAXNOWFFQTHM-UHFFFAOYSA-N,,,, -NCGC00370968-01,,CCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,,,0.0,4.0,0,PMEQBGAGFZDWQX-UHFFFAOYSA-N,,,, -NCGC00384886-01,,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,,,0.0,4.0,0,PMJVTIFXFFXIPK-UHFFFAOYSA-N,,,, -NCGC00385802-01,,C=C1CCC[C@]2(C)CC/C(=C(/CO)C(=O)OC)C[C@@H]12,,,0.0,4.0,0,PMMWVYKBDULGDG-UHFFFAOYSA-N,,,, -NCGC00167578-07,,O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,,,0.0,4.0,0,PMRVFZXOCRHXFE-UHFFFAOYSA-L,,,, -NCGC00379218-04,,COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc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c1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2O,,,0.0,4.0,0,PMXMIIMHBWHSKN-UHFFFAOYSA-N,,,, -NCGC00346558-01,NCGC00389564-01,C[C@@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F,CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F,,0.0,4.0,0,PNCPYILNMDWPEY-UHFFFAOYSA-N,,,, -NCGC00402261-03,,Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Cl,,,0.0,4.0,0,PNECWWUOUHGWQG-UHFFFAOYSA-N,,,, -NCGC00384543-01,,C=CC(C)(O)CC/C=C(/C)C(=O)OC1C(OC2OCC(OC3OC(CO)C(O)C(O)C3O)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C2O)COC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3O)C1O,,,0.0,4.0,0,PNFIGXHZFOIEAJ-UHFFFAOYSA-N,,,, -NCGC00388700-03,,CCN(CCN(C)C)C(=O)CNCc1cc(C(N)=O)ccn1,,,0.0,4.0,0,PNFMVADNCOGWME-UHFFFAOYSA-N,,,, -NCGC00380750-01,,CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2,,,0.0,4.0,0,PNKLMTPXERFKEN-UHFFFAOYSA-N,,,, -NCGC00384192-02,,Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1,,,0.0,4.0,0,PNMYJIOQIAEYQL-UHFFFAOYSA-N,,,, -NCGC00378553-01,,CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(C(N)=O)cc2)CC1,,-4.3738,23.198,4.0,0,PNTVCCRNJOGKGA-UHFFFAOYSA-N,42.284121,,, -NCGC00183844-01,,N[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4C[C@H]4F)c3c2Cl)CC12CC2,,,0.0,4.0,0,PNUZDKCDAWUEGK-UHFFFAOYSA-N,,,, -NCGC00385479-01,,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,PNUZTGLWURTQTO-UHFFFAOYSA-N,,,, -NCGC00356417-04,,Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12,,-5.0738,19.053,4.0,0,PNYRDVBFYVDJJI-UHFFFAOYSA-N,8.436791,,, -NCGC00380176-01,,COc1c2c(c(CO)c3c1C(=O)OC3)OC1(C)CCC3(O)C(C)(C)OC(=O)CCC3(C)C1C2,,,0.0,4.0,0,PNZRSLXZPKJLEN-UHFFFAOYSA-N,,,, -NCGC00385186-01,,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,,-5.8469,17.113,4.0,0,POASCAFEUZQXNU-UHFFFAOYSA-N,1.422772,,, -NCGC00370948-06,,CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)[S+](C)(=O)[O-],,-4.5238,21.5,4.0,0,POJZIZBONPAWIV-UHFFFAOYSA-N,29.934865,,, -NCGC00169715-02,,CC(C)c1ccc2c(c1)C(O)CC1C(C)(CO)CCCC21C,,-4.7238,16.807,4.0,0,PORHOKHIMOFMMH-UHFFFAOYSA-N,18.887623,,, -NCGC00344096-03,,CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1,,,0.0,4.0,0,PPAIMZHKIXDJRN-UHFFFAOYSA-N,,,, -NCGC00485402-01,,Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1,,,0.0,4.0,0,PPHTXRNHTVLQED-UHFFFAOYSA-N,,,, -NCGC00250383-02,,Cc1csc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1,,,0.0,4.0,0,PPKYBLJPUZGDGQ-UHFFFAOYSA-N,,,, -NCGC00386567-01,,O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1,,,0.0,4.0,0,PPRRDFIXUUSXRA-UHFFFAOYSA-N,,,, -NCGC00484060-01,,C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,,,0.0,4.0,0,PPUDLEUZKVJXSZ-UHFFFAOYSA-N,,,, -NCGC00384515-01,,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O,,,0.0,4.0,0,PPUVIGSDWLRHCY-UHFFFAOYSA-N,,,, -NCGC00485951-01,,CC[C@H](NC(=O)[C@H](C[S+](=O)([O-])CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1,,-4.8738,16.171,4.0,0,PPUXXDKQNAHHON-UHFFFAOYSA-N,13.371413,,, -NCGC00385988-01,,CC1(C)CCCC2(C)c3c4c(c(=O)oc(=O)c3=CCC12)=CCC1C(C)(C)CCCC41C,,,0.0,4.0,0,PQBGHKAAUMZKEQ-UHFFFAOYSA-N,,,, -NCGC00384916-01,,COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,,,0.0,4.0,0,PQCIBORQLVRFMR-UHFFFAOYSA-N,,,, -NCGC00344623-12,,O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1,,-4.4238,31.5,2.4,0,PQOOIERVZAXHBP-UHFFFAOYSA-N,37.685762,,, -NCGC00385062-01,,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,,-5.6007,19.05,4.0,0,PQOVWWZVVIGRPP-UHFFFAOYSA-N,2.508086,,, -NCGC00386690-01,,O=C(NCCCn1ccnc1)c1cc(-c2ccco2)on1,,,0.0,4.0,0,PQXINDBPUDNMPE-UHFFFAOYSA-N,,,, -NCGC00485590-01,,C1CCC[C@H]2CCCN3CC[C@@H](CCCCCC[C@@H]4CCCN5CC[C@@H](CC1)O[C@@H]45)O[C@@H]23,,,0.0,4.0,0,PQYOPBRFUUEHRC-UHFFFAOYSA-N,,,, -NCGC00385695-01,,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,PQYVXRPPFDHTSV-UHFFFAOYSA-N,,,, -NCGC00381393-01,,C=C1CCC(OC(C)=O)C2(C)CC3OC(=O)C(C)=C3CC12,,-4.6238,-11.397,4.0,0,PQZAVXWUUFLUKB-UHFFFAOYSA-N,23.778108,,, -NCGC00378863-02,,N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O,,,0.0,4.0,0,PRMWGUBFXWROHD-UHFFFAOYSA-N,,,, -NCGC00386314-03,,Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1,,,0.0,4.0,0,PRWSIEBRGXYXAJ-UHFFFAOYSA-N,,,, -NCGC00180843-03,,C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@]12O,,,0.0,4.0,0,PRWWZXHOHQRKDQ-UHFFFAOYSA-N,,,, -NCGC00380382-01,,COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12,,,0.0,4.0,0,PRXFPPAVWQDTHT-UHFFFAOYSA-N,,,, -NCGC00384199-04,,Cn1cc(-c2ccc([S+](=O)([O-])n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1,,,0.0,4.0,0,PRXXYMVLYKJITB-UHFFFAOYSA-N,,,, -NCGC00385619-01,NCGC00385299-01,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(C)CC(=O)[C@]12O,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12O,,-6.072,4.0,0,PRZVXHGUJJPSME-UHFFFAOYSA-N,, 9.224468,, -NCGC00022037-07,,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,,-5.4738,12.109,4.0,0,PSGAAPLEWMOORI-UHFFFAOYSA-N,3.358747,,, -NCGC00390881-02,,Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1,,-4.4738,18.151,4.0,0,PSOBPHXKKHPWMU-UHFFFAOYSA-N,33.587471,,, -NCGC00386762-01,,Cc1cc(C)c([S+](=O)([O-])N(Cc2ccc(-c3cccc([S+](C)(=O)[O-])c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1,,,0.0,4.0,0,PSOXOVKYGWBTPB-UHFFFAOYSA-N,,,, -NCGC00378715-01,,Cc1oc2nc3c(c(NC(=O)CN4CCCC4=O)c2c1C)CCCC3,,,0.0,4.0,0,PSPGQHXMUKWNDI-UHFFFAOYSA-N,,,, -NCGC00347680-02,,COC(=O)C12C(O)=C(C)C(=O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C,,-4.9351,-14.581,4.0,0,PSTABKZVTHLQRD-UHFFFAOYSA-N,11.612917,,, -NCGC00386738-02,,COc1ccc(-n2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)c(C)c1,,-5.8238,-10.838,4.0,0,PSTDMIAVUUYOOQ-UHFFFAOYSA-N,1.500297,,, -NCGC00379104-01,,CCC(CC)Nc1nc(C)c(-c2ccc(OC(F)(F)F)cc2OC)nc1OC,,,0.0,4.0,0,PSUFQBRCUSJTDO-UHFFFAOYSA-N,,,, -NCGC00380668-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.6969,12.007,4.0,0,PTDAHAWQAGSZDD-UHFFFAOYSA-N,2.009719,,, -NCGC00402282-02,,Cc1ccc(F)cc1[S+](=O)([O-])N[C@@H]1CCN(Cc2ccc(OC(C)C)cc2)C1,,,0.0,4.0,0,PTJKAHCUUOORPC-UHFFFAOYSA-N,,,, -NCGC00371012-01,,c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1,,,0.0,4.0,0,PTKHFRNHJULJKT-UHFFFAOYSA-N,,,, -NCGC00346572-02,,CC(C)c1cc(C(C)C)c(CC(=O)N[S+](=O)([O-])Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1,,-5.4238,21.81,1.4,0,PTQXTEKSNBVPQJ-UHFFFAOYSA-N,3.768576,,, -NCGC00018230-10,,OCC(O)CN1CCN(c2ccccc2)CC1,,,0.0,4.0,0,PTVWPYVOOKLBCG-UHFFFAOYSA-N,,,, -NCGC00183024-01,,CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc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c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC,,,0.0,4.0,0,PULWZCUZNRVAHT-UHFFFAOYSA-N,,,, -NCGC00386449-02,,CO[S+](=O)([O-])N[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O,,,0.0,4.0,0,PUMGWJMQPGYZFC-UHFFFAOYSA-N,,,, -NCGC00381084-01,,C=C1C2(CCC(=O)OC2(C)C)CC(OC(=O)/C(C)=C/C)C2(C)C13OC14C(=O)OC(C)(C(=O)C12C(=O)OC4C)C3OC(C)=O,,,0.0,4.0,0,PUNXZEDIXYLVKL-UHFFFAOYSA-N,,,, -NCGC00378817-01,,COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1,,-5.0738,11.765,4.0,0,PUOAETJYKQITMO-UHFFFAOYSA-N,8.436791,,, -NCGC00169815-02,NCGC00347606-02,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12,,-4.714,4.0,0,PUOQHFWXBKTHST-UHFFFAOYSA-N,, 6.300027,, -NCGC00346601-02,,OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,,-4.5238,-15.682,4.0,0,PUQSUZTXKPLAPR-UHFFFAOYSA-N,29.934865,,, -NCGC00386919-01,,CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccc2ncccc12)C(C)C,,,0.0,4.0,0,PUQVAXDZGUENDK-UHFFFAOYSA-N,,,, -NCGC00386367-02,,CNc1nc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C(F)(F)F,,,0.0,4.0,0,PUXPEQJKNAWNQA-UHFFFAOYSA-N,,,, -NCGC00381443-01,,CC(=O)OC1CC(O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)C(=O)C4OC423)C1(C)C,,-5.4351,22.5,2.4,0,PVCLMZBWMWIHKX-UHFFFAOYSA-N,3.672327,,, -NCGC00344565-04,,CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,,-5.4738,21.272,1.4,0,PVLJETXTTWAYEW-UHFFFAOYSA-N,3.358747,,, -NCGC00385929-01,,C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)C(O)C1O)C2C3C(=O)O,,,0.0,4.0,0,PVXFGQIIGNNJHW-UHFFFAOYSA-N,,,, -NCGC00385113-01,,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C,,,0.0,4.0,0,PWAOOJDMFUQOKB-UHFFFAOYSA-N,,,, -NCGC00487056-01,,C/C(=N\NC(=N)N)c1cc(NC(=O)CCCCCCCCC(=O)Nc2cc(/C(C)=N/NC(=N)N)cc(/C(C)=N/NC(=N)N)c2)cc(/C(C)=N/NC(=N)N)c1,,-4.7738,25.365,2.4,0,PWDYHMBTPGXCSN-UHFFFAOYSA-N,16.833612,,, -NCGC00347573-02,,CC(C)CNC(=O)/C=C/CCCCc1ccc2c(c1)OCO2,,,0.0,4.0,0,PWLZXPUSJOUTMB-UHFFFAOYSA-N,,,, -NCGC00385417-01,,CC(C)=C[C@@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C,,-4.583,10.947,4.0,0,PWNZJEITEKAROY-UHFFFAOYSA-N,26.121572,,, -NCGC00385719-01,,CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(c4ccoc4)OC(=O)C4OC432)C12CCC(=O)OC2,,-4.7351,16.904,4.0,0,PWTXXQSNNLWPHH-UHFFFAOYSA-N,18.405232,,, -NCGC00385859-01,,CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,,-5.1507,33.101,2.4,0,PWXPWSCNXVCOCA-UHFFFAOYSA-N,7.068747,,, -NCGC00380896-01,,CC(=O)OCC1(O)CCC2C(COC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)=COC(OC(=O)CC(C)C)C21,,-5.1507,25.0,2.4,0,PWYKZGIRJKJYLR-UHFFFAOYSA-N,7.068747,,, -NCGC00385224-01,,CC1CCC2(O1)C(C)(C)CC(O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)O,,,0.0,4.0,0,PXBJHMFLTVPWQM-UHFFFAOYSA-N,,,, -NCGC00384763-01,,CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1,,-6.0969,12.0,4.0,0,PXGJYJGHNZFNDH-UHFFFAOYSA-N,0.800084,,, -NCGC00178225-05,,C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12,,,0.0,4.0,0,PXOYOCNNSUAQNS-UHFFFAOYSA-N,,,, -NCGC00385563-01,,CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1CCC(C)(O)C2CC(C(C)(C)O)CCC12C,,-5.7851,52.637,1.2,1,PXQFFMATXFLUPK-UHFFFAOYSA-N,1.640368,,, -NCGC00370988-01,,Clc1ccc(CN[C@H]2CCN(c3ncc(Br)cn3)C2)c(Cl)c1,,-4.5738,15.263,4.0,0,PXQNLQLMRMROSB-UHFFFAOYSA-N,26.679476,,, -NCGC00386905-01,,Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCN4CCNCC4)nn3c2C)cc1,,-4.4238,12.0,4.0,0,PXSBPTPUCHGINC-UHFFFAOYSA-N,37.685762,,, -NCGC00183853-01,,O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2,,-5.5238,21.841,1.4,0,PXUIZULXJVRBPC-UHFFFAOYSA-N,2.993486,,, -NCGC00387774-01,,Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F,,,0.0,4.0,0,PYFRREJCFXFNRR-UHFFFAOYSA-N,,,, -NCGC00386070-01,,CC1(C)C=Cc2c(ccc3c2N=C2C(C)(C)[C@@H]4C[C@]56CCCN5C(=O)[C@@]4(C[C@]23O)NC6=O)O1,,,0.0,4.0,0,PYHKDROAWLAEDE-UHFFFAOYSA-N,,,, -NCGC00378772-01,,COc1cc(Cc2cnc(N)nc2N)c(C(C)C)cc1OC,,,0.0,4.0,0,PYNPWUIBJMVRIG-UHFFFAOYSA-N,,,, -NCGC00387229-03,,CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1,,,0.0,4.0,0,PYTOHIUBXSJKQH-UHFFFAOYSA-N,,,, -NCGC00380268-01,,CC1=CC(=O)CC(C)(C)[C@H]1/C=C/C(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.783,-22.426,4.0,0,PYYCXUBJCCEGKB-UHFFFAOYSA-N,16.481597,,, -NCGC00346457-04,,COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21,,,0.0,4.0,0,PZBCKZWLPGJMAO-UHFFFAOYSA-N,,,, -NCGC00378881-01,,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1,,,0.0,4.0,0,PZTXNEWDSCFMJP-UHFFFAOYSA-N,,,, -NCGC00485972-01,,CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C,,-5.5738,24.008,1.4,0,QAAFNSMAIAVCHE-UHFFFAOYSA-N,2.667948,,, -NCGC00274030-11,,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1,,,0.0,4.0,0,QADPYRIHXKWUSV-UHFFFAOYSA-N,,,, -NCGC00163474-07,,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,,,0.0,4.0,0,QASFUMOKHFSJGL-UHFFFAOYSA-N,,,, -NCGC00384973-01,,CC(=O)/C=C/C1(O)C(C)(C)CC(O)CC1(C)O,,,0.0,4.0,0,QASOACWKTAXFSE-UHFFFAOYSA-N,,,, -NCGC00381227-01,,CCC(C)C(=O)OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)CC1(C)C(c2ccoc2)CC2OC215,,-4.9851,18.403,4.0,0,QATFYHWTNMSERU-UHFFFAOYSA-N,10.350023,,, -NCGC00485908-01,,O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1,,,0.0,4.0,0,QAWBIEIZDDIEMW-UHFFFAOYSA-N,,,, -NCGC00379242-02,,COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)c(F)c2)cc1,,-5.4738,9.557,4.0,0,QBCRLDPMQHPGIM-UHFFFAOYSA-N,3.358747,,, -NCGC00389745-01,,CCOc1cc(C(C)(C)C)ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCC[S+](C)(=O)[O-])CC1,,-5.2738,10.305,4.0,0,QBGKPEROWUKSBK-UHFFFAOYSA-N,5.323255,,, -NCGC00384917-01,,C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O,,,0.0,4.0,0,QBILRDAMJUPXCX-UHFFFAOYSA-N,,,, -NCGC00263209-09,,COc1ccc(C2CC(c3ccccc3)=NN2c2ccc([S+](N)(=O)[O-])cc2)cc1,,,0.0,4.0,0,QBNZBMVRFYREHK-UHFFFAOYSA-N,,,, -NCGC00347396-02,,COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)C(=O)[C@]1(C)C1CC[C@]3(C)C(CC(=O)O[C@H]3c3ccoc3)[C@]13O[C@@H]32,,,0.0,4.0,0,QBOFNNDGXMMAOI-UHFFFAOYSA-N,,,, -NCGC00381005-01,,CC(=C\C(C)O)/C=C(\C)C(=O)CC1CC(CC(N)=O)CC(=O)O1,,,0.0,4.0,0,QBSZVMLDNVHDKB-UHFFFAOYSA-N,,,, -NCGC00380774-01,,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1,,-4.6851,19.678,4.0,0,QBTPSJBCRQLPLW-UHFFFAOYSA-N,20.651011,,, -NCGC00384925-01,,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1,,-5.0351,-17.348,4.0,0,QBUFIBYHAIKJCS-UHFFFAOYSA-N,9.224468,,, -NCGC00482851-02,,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1,,,0.0,4.0,0,QCGUSIANLFXSGE-UHFFFAOYSA-N,,,, -NCGC00381239-01,,CC(C)C(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,-4.8851,-19.086,4.0,0,QCHGZRADLYPSQB-UHFFFAOYSA-N,13.029907,,, -NCGC00476204-01,,COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C,,,0.0,4.0,0,QCIJLRJBZDBVDB-UHFFFAOYSA-N,,,, -NCGC00385321-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,,-5.5975,10.269,4.0,0,QCJUSXGOFMUXCB-UHFFFAOYSA-N,2.52667,,, -NCGC00385692-01,,C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O[C@@H]6OC[C@H](OC(=O)C(O)C(C)CC)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C4CCC3(C)C1C2C,,,0.0,4.0,0,QCKCJABEPSOSMR-UHFFFAOYSA-N,,,, -NCGC00384687-01,,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,,-6.0969,15.5,4.0,0,QCLBRNPQMDEDIM-UHFFFAOYSA-N,0.800084,,, -NCGC00168883-03,,C=C1C(=O)O[C@@H]2C3C(=C(C)[C@@H](O)[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12)C(=O)[C@H]1O[C@@]31C,,,0.0,4.0,0,QCLOIXSOULWMON-UHFFFAOYSA-N,,,, -NCGC00381047-01,,C=C(C)C(=O)O[C@H]1/C(C=O)=C\CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@@H]1OC,,-4.583,29.993,2.4,0,QCTMSISXUVDOLP-UHFFFAOYSA-N,26.121572,,, -NCGC00484081-01,,O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12,,,0.0,4.0,0,QCVNMNYRNIMDKV-UHFFFAOYSA-N,,,, -NCGC00183808-12,,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1,,-4.8238,58.235,2.2,1,QDBVSOZTVKXUES-UHFFFAOYSA-N,15.002972,,, -NCGC00380737-01,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C(O)[C@H]12,,-4.8851,-19.453,4.0,0,QDEYKGKBMCIYCT-UHFFFAOYSA-N,13.029907,,, -NCGC00384860-01,,COc1ccc2c(c1O)OC[C@H]1c3ccc(O)cc3O[C@@H]21,,,0.0,4.0,0,QDFJNOVWEADTGJ-UHFFFAOYSA-N,,,, -NCGC00164563-09,,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21,,,0.0,4.0,0,QDGZDCVAUDNJFG-UHFFFAOYSA-N,,,, -NCGC00379206-01,,COc1ccc2c(c1O[C@H]1CCNC1)CCC2,,,0.0,4.0,0,QDJAYXYEXHVXJV-UHFFFAOYSA-N,,,, -NCGC00016094-12,,COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O,,-4.7738,50.809,2.2,1,QDLHCMPXEPAAMD-UHFFFAOYSA-N,16.833612,,, -NCGC00371000-01,,CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)[C@@H](CN1CCCC1)c1ccc(-c2cccc(C(N)=O)c2)cc1,,,0.0,4.0,0,QDUMEBKFKOODFN-UHFFFAOYSA-N,,,, -NCGC00356071-09,,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2,,-4.5238,17.0,4.0,0,QECMENZMDBOLDR-UHFFFAOYSA-N,29.934865,,, -NCGC00386543-02,,C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1,,,0.0,4.0,0,QEMSVZNTSXPFJA-UHFFFAOYSA-N,,,, -NCGC00379245-06,,O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccccc2)cn1,,,0.0,4.0,0,QESQGTFWEQMCMH-UHFFFAOYSA-N,,,, -NCGC00389224-01,,NC1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,,,0.0,4.0,0,QFFGVLORLPOAEC-UHFFFAOYSA-N,,,, -NCGC00021305-16,,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C,,-5.6238,12.9,4.0,0,QFJCIRLUMZQUOT-UHFFFAOYSA-N,2.377811,,, -NCGC00378431-08,,Cc1nn(C)c2c1C(c1ccc(C(F)(F)F)cc1)C(C#N)=C(N)O2,,-5.3738,88.607,1.1,1,QFUFJOJDXRWBNA-UHFFFAOYSA-N,4.228412,,, -NCGC00381316-01,,CC(C)C1C(OC(=O)/C=C/c2ccccc2)CC2(C)OC2CCC2(C)OC2C1O,,,0.0,4.0,0,QFWCWMZSCXWBAK-UHFFFAOYSA-N,,,, -NCGC00385227-01,,COc1cc(CCCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.933,-10.996,4.0,0,QFYFLJZBZITPGX-UHFFFAOYSA-N,11.668077,,, -NCGC00386695-02,,N#CC(CCCN1CCN(/N=C/c2cccnc2)CC1)(c1ccccc1)c1ccccc1,,-5.0738,12.342,4.0,0,QFYKXKMYVYOUNJ-UHFFFAOYSA-N,8.436791,,, -NCGC00384205-02,,Cc1ccnn1-c1ccc(C(=O)N2CCN([S+](=O)([O-])c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1,,,0.0,4.0,0,QFYLTUDRXBNZFQ-UHFFFAOYSA-N,,,, -NCGC00380121-01,,CCC(C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C,,,0.0,4.0,0,QGIIHPRMLUJLHC-UHFFFAOYSA-N,,,, -NCGC00242597-02,,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,,,0.0,4.0,0,QGJUIPDUBHWZPV-UHFFFAOYSA-N,,,, -NCGC00142619-04,NCGC00485031-01,C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,,7.9055,4.0,0,QGXBDMJGAMFCBF-UHFFFAOYSA-N,, 26.679476,, -NCGC00345802-05,,O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO,,-4.5738,20.593,2.4,0,QGZYDVAGYRLSKP-UHFFFAOYSA-N,26.679476,,, -NCGC00485045-01,,CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O,,-4.4238,19.294,4.0,0,QHJLPOSPWKZACG-UHFFFAOYSA-N,37.685762,,, -NCGC00386713-03,,NCC1CCN(c2nccc(-c3ccc4ccccc4c3)n2)CC1,,-4.4738,18.521,4.0,0,QHLITPHIARVDJI-UHFFFAOYSA-N,33.587471,,, -NCGC00386361-03,,CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1,,-5.4238,41.287,1.2,1,QHLVBNKYJGBCQJ-UHFFFAOYSA-N,3.768576,,, -NCGC00180350-02,,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1,,,0.0,4.0,0,QHMVDJGMBDTIEY-UHFFFAOYSA-N,,,, -NCGC00386531-01,,Nc1nc2c(s1)CCN(Cc1ccc(Cl)cc1)CC2,,,0.0,4.0,0,QHNGFZZXGOFXPN-UHFFFAOYSA-N,,,, -NCGC00378943-01,,NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,,,0.0,4.0,0,QHPKKGUGRGRSGA-UHFFFAOYSA-N,,,, -NCGC00379237-02,,COc1ccc(Oc2c(Cl)cnn(C3c4ccccc4-c4ccccc43)c2=O)cc1,,,0.0,4.0,0,QHVSQUYCVUHYKT-UHFFFAOYSA-N,,,, -NCGC00384172-01,,Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl,,-4.5238,-12.395,4.0,0,QHWMIGPLLWYRIR-UHFFFAOYSA-N,29.934865,,, -NCGC00380962-01,,C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)C(O)(C(=O)OC)[C@@]2(C)CCCC(C)(C)C12,,,0.0,4.0,0,QIDMCIFFMHMTBT-UHFFFAOYSA-N,,,, -NCGC00385002-01,,CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)C[C@@]2(C)[C@]12CO2,,-4.8851,15.149,4.0,0,QIEPESYLHXEYLK-UHFFFAOYSA-N,13.029907,,, -NCGC00389517-02,NCGC00379250-03,CC(NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccccc1,C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,,0.0,4.0,0,QIHBWVVVRYYYRO-UHFFFAOYSA-N,,,, -NCGC00389788-02,,O=C(Nc1ncc(SCCN2CCCC2)s1)C1(c2ccc([S+](=O)([O-])C3CC3)cc2)CC1C1CCCCC1,,-5.1238,10.851,4.0,0,QIIVJLHCZUTGSD-UHFFFAOYSA-N,7.519298,,, -NCGC00378973-02,,COc1ccc(Cl)c(Nc2nc3ccccc3nc2N[S+](=O)([O-])c2cccc(NC(=O)C(C)(C)N)c2)c1,,-5.6238,21.0,4.0,0,QINPEPAQOBZPOF-UHFFFAOYSA-N,2.377811,,, -NCGC00385284-01,,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-5.2007,18.467,4.0,0,QIOMMMCQFIBVKA-UHFFFAOYSA-N,6.300027,,, -NCGC00160518-04,,C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,,,0.0,4.0,0,QIPQASLPWJVQMH-UHFFFAOYSA-N,,,, -NCGC00169097-03,,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1c2cc(O)c(O)cc2CCN1C(C)=O,,,0.0,4.0,0,QISXROCIXKXUPS-UHFFFAOYSA-N,,,, -NCGC00384520-01,,O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\CO)OCCc1ccc(O)c(O)c1,,,0.0,4.0,0,QIXOVYGMZDYDIN-UHFFFAOYSA-N,,,, -NCGC00380321-01,,CC1C(=O)CC2C3CCC(C(=O)O)C12CC3(C)CO,,,0.0,4.0,0,QIYQVTNAEPQSBX-UHFFFAOYSA-N,,,, -NCGC00380505-01,,CC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@@H](Oc3cc(C(=O)O)cc(O)c3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1,,,0.0,4.0,0,QIYRQEHCCPTEPY-UHFFFAOYSA-N,,,, -NCGC00385455-01,,C=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O,,-4.6238,-11.956,4.0,0,QJALTHDWQWOLLT-UHFFFAOYSA-N,23.778108,,, -NCGC00390559-01,,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[n-]2)cc1,,-5.5238,11.274,4.0,0,QJFSABGVXDWMIW-UHFFFAOYSA-N,2.993486,,, -NCGC00387169-01,,CCNC(=O)OC1CCN(c2nncc3cc(OC)c(OC)cc23)CC1,,,0.0,4.0,0,QJGVXJYGDBSPSJ-UHFFFAOYSA-N,,,, -NCGC00015173-08,,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1,,,0.0,4.0,0,QJHCTHPYUOXOGM-UHFFFAOYSA-N,,,, -NCGC00386890-01,,Cc1ccc(C)c(NC(=O)[C@@H]2CCCN2[S+](=O)([O-])c2cccc3cccnc23)c1,,,0.0,4.0,0,QJNWPHOXGBKSAD-UHFFFAOYSA-N,,,, -NCGC00380453-01,,COC1CC(O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)C3[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](C(C)=O)CC[C@@]34O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,,-5.8475,26.541,2.4,0,QJRVMRSNTLYPQD-UHFFFAOYSA-N,1.420851,,, -NCGC00168965-02,,CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,-4.9351,-20.193,4.0,0,QJVVGCSWIOLQDG-UHFFFAOYSA-N,11.612917,,, -NCGC00379051-02,,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1,,,0.0,4.0,0,QJZQFVRFJCGDKF-UHFFFAOYSA-N,,,, -NCGC00389672-02,,Cc1ccc(C(=O)N(CCCN)C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1,,,0.0,4.0,0,QJZRFPJCWMNVAV-UHFFFAOYSA-N,,,, -NCGC00380455-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O)C[C@]65C)[C@]3(C)CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.4469,15.401,4.0,0,QKBNQKFVZBEPIH-UHFFFAOYSA-N,3.573843,,, -NCGC00381327-01,,CC12CCC3C(C)(C)C(O)CCC3(C)C1Cc1c(oc(C(=O)O)cc1=O)O2,,-4.783,21.686,2.4,0,QKCAUXREKNGLHY-UHFFFAOYSA-N,16.481597,,, -NCGC00183857-01,,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,,,0.0,4.0,0,QKDHBVNJCZBTMR-UHFFFAOYSA-N,,,, -NCGC00386003-01,,C=C(COC(=O)CC(C)C)C1Cc2cc(C(C)=O)ccc2O1,,-4.4738,34.144,2.4,0,QKDHVEHKHGYWMD-UHFFFAOYSA-N,33.587471,,, -NCGC00179767-02,,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1C(O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,,-5.9007,18.0,4.0,0,QKEJRKXVLGOJMB-UHFFFAOYSA-N,1.257021,,, -NCGC00180860-02,,CC1(C)CCC[C@]2(C)C1CC=C(CO)[C@H]2CC/C(=C/CO)CO,,-4.783,-11.261,4.0,0,QKFYQBBBSKOMPQ-UHFFFAOYSA-N,16.481597,,, -NCGC00183014-01,,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,,,0.0,4.0,0,QKLSCPPJEVXONT-UHFFFAOYSA-N,,,, -NCGC00386715-01,,C=CCCN1CCC2(CC1)CN(C(=O)c1c(F)cccc1F)c1ccc(Cl)cc12,,,0.0,4.0,0,QKPSTNGNDWHYCH-UHFFFAOYSA-N,,,, -NCGC00485036-01,,Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21,,-4.5238,-14.345,4.0,0,QKQJCKAXFJBYKJ-UHFFFAOYSA-N,29.934865,,, -NCGC00347850-02,,C=C1CCCC2(C)CCC(C(C)(C)OC3OC(C)C(O)C(O)C3OC(=O)/C(C)=C\C)CC12,,-4.6851,-12.181,4.0,0,QKRNXYDUTFTSBG-UHFFFAOYSA-N,20.651011,,, -NCGC00386873-01,,COCC(=O)N1CCc2cc(-c3csc(NC(=O)c4cc(OC)cc(OC)c4)n3)ccc21,,,0.0,4.0,0,QKSHBFODFUXUIY-UHFFFAOYSA-N,,,, -NCGC00169369-02,,C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)CO)C[C@@]1(C)[C@H](O)CCC(=O)[C@H]21,,-4.633,-16.181,4.0,0,QKSRJNOHZIOCSF-UHFFFAOYSA-N,23.280875,,, -NCGC00380781-01,,CC(=O)NC(CCC(=O)O)C(=O)NCCc1ccc(O)cc1,,-4.5738,-12.115,4.0,0,QKTVHZCBVNESSR-UHFFFAOYSA-N,26.679476,,, -NCGC00385881-01,,C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](O)[C@H]12,,-5.283,19.536,4.0,0,QKUFZFLZBUSEHN-UHFFFAOYSA-N,5.211939,,, -NCGC00169029-02,,CC1=C2C[C@@]3(C)[C@@H](CCC[C@@H]3C)C[C@@]2(O)OC1=O,,-4.6238,19.5,2.4,0,QKYLNUXCPSRUNA-UHFFFAOYSA-N,23.778108,,, -NCGC00181909-01,,CCOC(=O)c1ccc(NC(=O)CN2CCCCC2)cc1,,,0.0,4.0,0,QLGIFPJNYPWBMQ-UHFFFAOYSA-N,,,, -NCGC00169630-02,,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O,,,0.0,4.0,0,QLJNETOQFQXTLI-UHFFFAOYSA-N,,,, -NCGC00169298-03,,CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21,,,0.0,4.0,0,QLJODMDSTUBWDW-UHFFFAOYSA-N,,,, -NCGC00379126-02,,CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C,,,0.0,4.0,0,QLKAFHZJICDACE-UHFFFAOYSA-N,,,, -NCGC00485875-01,,Nc1ccn([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)c(=O)n1,,-4.6738,-12.457,4.0,0,QLLGKCJUPWYJON-UHFFFAOYSA-N,21.192261,,, -NCGC00485131-01,,C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)CC[C@@H]12,,,0.0,4.0,0,QLQARCOOHFMMSM-UHFFFAOYSA-N,,,, -NCGC00378803-02,,C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1,,-5.3738,13.075,4.0,0,QLYKJCMUNUWAGO-UHFFFAOYSA-N,4.228412,,, -NCGC00186632-02,,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,,-4.633,-11.522,4.0,0,QMGVPVSNSZLJIA-UHFFFAOYSA-N,23.280875,,, -NCGC00385675-01,,CC1=C(C)C(=O)OC(C(C)C2CCC3C4C5OC5C5(O)CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1,,-5.1007,19.0,4.0,0,QMSHPPRVWMLFFL-UHFFFAOYSA-N,7.931265,,, -NCGC00385746-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.4475,25.182,4.0,0,QMTVSBYGSSFPPX-UHFFFAOYSA-N,3.569016,,, -NCGC00179711-03,,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O,,,0.0,4.0,0,QMWJARHMJRTJMQ-UHFFFAOYSA-N,,,, -NCGC00384848-01,,CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(O)(CO)C2CC(=O)C(C)(O)C2C1,,-4.7851,-18.304,4.0,0,QNBLVYVBWDIWDM-UHFFFAOYSA-N,16.403681,,, -NCGC00381060-01,,CC(=O)O[C@H]1C[C@@](O)(C(C)C)C2[C@@H](OC(=O)c3ccc(O)cc3)C[C@@]3(C)O[C@H]3C[C@]21C,,,0.0,4.0,0,QNFWPNYXMSTZBB-UHFFFAOYSA-N,,,, -NCGC00163386-04,,COc1cc2ncc(-c3ccccc3)nc2cc1OC,,,0.0,4.0,0,QNOXYUNHIGOWNY-UHFFFAOYSA-N,,,, -NCGC00379161-04,,c1ccc(-c2ccc(CNc3nc(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1,,,0.0,4.0,0,QNRODODTMXCRKU-UHFFFAOYSA-N,,,, -NCGC00384530-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,,-5.888,14.879,4.0,0,QNSISMOIISIICW-UHFFFAOYSA-N,1.294292,,, -NCGC00384710-01,,C=C1CC[C@@]2(OC1)O[C@H]1CC3C4CC=C5C[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,,,0.0,4.0,0,QNYOCAYOHKMFCQ-UHFFFAOYSA-N,,,, -NCGC00346837-02,,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,,-4.9738,20.459,4.0,0,QNYRAEKLMNDRFY-UHFFFAOYSA-N,10.621291,,, -NCGC00346555-08,,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,,,0.0,4.0,0,QNZCBYKSOIHPEH-UHFFFAOYSA-N,,,, -NCGC00189220-03,,COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1,,-5.3738,14.317,4.0,0,QOECJCJVIMVJGX-UHFFFAOYSA-N,4.228412,,, -NCGC00385362-01,,C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)O,,-4.9851,51.298,3.0,0,QOFWRHWADNWKSU-UHFFFAOYSA-N,10.350023,,, -NCGC00408912-01,,CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1,,,0.0,4.0,0,QOIGKGMMAGJZNZ-UHFFFAOYSA-N,,,, -NCGC00385079-01,,CC1=C(CCC(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CC(O)C1,,,0.0,4.0,0,QOLJILMTPKQQQA-UHFFFAOYSA-N,,,, -NCGC00384756-01,,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4CC(=O)[C@]3(C)[C@H]1[C@@H]2C,,,0.0,4.0,0,QOLRLLFJMZLYQJ-UHFFFAOYSA-N,,,, -NCGC00384601-01,,CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C,,,0.0,4.0,0,QOMBXPYXWGTFNR-UHFFFAOYSA-N,,,, -NCGC00385117-01,,O=C(O)/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,,-4.833,-20.418,4.0,0,QOPSZFXPZWQLOG-UHFFFAOYSA-N,14.689239,,, -NCGC00347572-02,,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C,,-5.3851,18.136,4.0,0,QOSHGFOSXAHAJH-UHFFFAOYSA-N,4.120418,,, -NCGC00384588-01,,CC1CCCC(O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1,,,0.0,4.0,0,QPBNFQKLPIXNFL-UHFFFAOYSA-N,,,, -NCGC00169215-02,,COC1=CC(=O)C[C@@H](C)[C@]12Oc1cc(OC)cc(OC)c1C2=O,,,0.0,4.0,0,QPCYNIYZPDJCMB-UHFFFAOYSA-N,,,, -NCGC00168109-05,,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1,,,0.0,4.0,0,QPGYAMIHXLCFTJ-UHFFFAOYSA-N,,,, -NCGC00380918-01,,C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C\c3ccc(O)cc3)C12,,,0.0,4.0,0,QPNFBUARICHXGG-UHFFFAOYSA-N,,,, -NCGC00381294-01,,CC(=O)OCC1OC(OC2COC(OC3COC(OC4C(OC5C(CO)OC(OC6CCC7(C)C(CCC8(C)C7CC=C7C9CC(C)(C)CCC9(C(=O)OC9OC(CO)C(O)C(O)C9OC9OCC(OC%10OCC(O)(CO)C%10O)C(O)C9O)C(O)CC78C)C6(C)C)C(O)C5O)OCC(O)C4O)C(O)C3O)C(O)C2O)C(OC(=O)/C=C/c2ccccc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c1ccccc1C(=O)N1CC/C(=N\OS(=O)(=O)[O-])c2ccc(Cl)cc21,,,0.0,4.0,0,QQCSUWGQBREWRO-UHFFFAOYSA-N,,,, -NCGC00167761-04,,Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1,,,0.0,4.0,0,QQGWEXFLMJGCAL-UHFFFAOYSA-N,,,, -NCGC00169945-03,,COc1c(C(C)C)cc2c(c1O)[C@@]1(C(=O)O)CCCC(C)(C)C1CC2,,,0.0,4.0,0,QQNSARJGBPMQDI-UHFFFAOYSA-N,,,, -NCGC00390686-01,,CC1(C)CC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC(C)(C)N1,,,0.0,4.0,0,QQRFLGRIDNNARB-UHFFFAOYSA-N,,,, -NCGC00384815-01,,COc1ccc(C2C(C(=O)O)C(C(=O)O)C2c2ccc(OC)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,,-5.2007,-16.23,4.0,0,QQRZPCAYYGRGJD-UHFFFAOYSA-N,6.300027,,, -NCGC00169374-02,,C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2,,,0.0,4.0,0,QQUHMASGPODSIW-UHFFFAOYSA-N,,,, -NCGC00386514-01,,Cn1c2ccc(F)cc2c2c(C(=O)N3CCCC3)cn(-c3ccccc3)c(=O)c21,,,0.0,4.0,0,QQWHWWDIFGNCLV-UHFFFAOYSA-N,,,, -NCGC00238453-07,,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2[S+](=O)([O-])C(C)C)n1,,-5.3738,25.281,1.4,0,QQWUGDVOUVUTOY-UHFFFAOYSA-N,4.228412,,, -NCGC00370759-04,,O=[S+]([O-])(NCC1CC1)c1ccc(Nc2nccc(N3CCCc4cc(O)ccc43)n2)cc1,,,0.0,4.0,0,QRJTZIJWDLJKQO-UHFFFAOYSA-N,,,, -NCGC00346607-02,,C=C1C[C@@]2(O)O[C@@]3(C[C@H]2C(C)C)[C@@H](C)CC[C@@H]13,,,0.0,4.0,0,QRMPRVXWPCLVNI-UHFFFAOYSA-N,,,, -NCGC00389645-02,NCGC00263188-03,CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,,0.0,4.0,0,QSHGISMANBKLQL-UHFFFAOYSA-N,,,, -NCGC00380240-01,,C[C@@]1(C(=O)O)CCC[C@@]2(C)C3=CC[C@H]4C[C@@]3(CC[C@H]12)CC4(O)CO,,-4.733,-19.337,4.0,0,QSJIZGQGHYROGD-UHFFFAOYSA-N,18.492656,,, -NCGC00015708-19,,CNCCCC12CCC(c3ccccc31)c1ccccc12,,,0.0,4.0,0,QSLMDECMDJKHMQ-UHFFFAOYSA-N,,,, -NCGC00380905-01,,C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](C(OC(C)=O)C(=O)OC)[C@]12C,,-6.4351,7.981,4.0,0,QSQFOIMEVMOMIJ-UHFFFAOYSA-N,0.367233,,, -NCGC00485372-01,,CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C,,-4.5738,32.077,3.0,0,QSVJYFLQYMVBDR-UHFFFAOYSA-N,26.679476,,, -NCGC00381561-65,,Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1,,,0.0,4.0,0,QSYLKMKIVWJAAK-UHFFFAOYSA-N,,,, -NCGC00179759-02,,O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc21,,-4.983,-11.9,4.0,0,QSYOIPMDADNFRO-UHFFFAOYSA-N,10.399185,,, -NCGC00386712-01,,CC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccccc2)n1,,,0.0,4.0,0,QTCSXAUJBQZZSN-UHFFFAOYSA-N,,,, -NCGC00408921-01,,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1,,,0.0,4.0,0,QTDYVSIBWGVBKU-UHFFFAOYSA-N,,,, -NCGC00346500-05,,Cc1ccc([N+](=O)[O-])cc1[S+](=O)([O-])N(C)/N=C/c1cnc2ccc(Br)cn12,,-5.2238,10.5,4.0,0,QTHCAAFKVUWAFI-UHFFFAOYSA-N,5.972791,,, -NCGC00381154-01,,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O,,-5.8851,15.5,1.4,0,QTKJPFQTRUDUFR-UHFFFAOYSA-N,1.302991,,, -NCGC00384653-01,,C=C1CCC[C@]2(C)CC[C@@H](C(=C)C(=O)O)[C@H](O)[C@@H]12,,-4.5238,-18.074,4.0,0,QTSQCCVLTMKKDP-UHFFFAOYSA-N,29.934865,,, -NCGC00385466-01,,C=C1[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O,,,0.0,4.0,0,QTVCLHJYLZANIP-UHFFFAOYSA-N,,,, -NCGC00380172-01,,COC(=O)C(C)C1CCC2(C)C(=O)C=CC(C)(O)C2C1O,,-4.4238,-17.972,4.0,0,QTWFZVHPPOTAGN-UHFFFAOYSA-N,37.685762,,, -NCGC00370867-02,,CN(Cc1cccc(-c2ccncc2)c1)C(=O)Oc1ccc(-c2ccc(C(N)=O)cc2)cc1,,,0.0,4.0,0,QTWNORFUQILKJL-UHFFFAOYSA-N,,,, -NCGC00380707-01,,C[C@]12CCC[C@](C)(C(=O)O)C1[C@@H](O)[C@@H](O)C13CC(CCC12)C(CO)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,,-5.0351,-16.383,4.0,0,QUCGBWQRLWOVBR-UHFFFAOYSA-N,9.224468,,, -NCGC00387032-01,,COc1cc(Nc2nc3ccccc3nc2N[S+](=O)([O-])c2ccc(NC(=O)c3ccc(OC)c(C)c3)cc2)cc(OC)c1,,,0.0,4.0,0,QUEZWGNEUJXWNN-UHFFFAOYSA-N,,,, -NCGC00387128-01,,CCOc1nc2c(N)ncnc2n1CC,,,0.0,4.0,0,QUGDTMONBLMLLD-UHFFFAOYSA-N,,,, -NCGC00348215-04,,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12,,-4.5238,15.4,4.0,0,QUIJNHUBAXPXFS-UHFFFAOYSA-N,29.934865,,, -NCGC00385957-01,,COc1ccc(/C=C/C(N)=O)cc1OC,,-4.4238,15.4,4.0,0,QUKZILHYXHKAKT-UHFFFAOYSA-N,37.685762,,, -NCGC00381300-01,,O=C(OCC1=CC(Cl)C(O)C(OC(=O)c2ccccc2)C1O)c1ccccc1,,,0.0,4.0,0,QUOOWFYEPMIYFF-UHFFFAOYSA-N,,,, -NCGC00169712-02,,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.783,-19.035,4.0,0,QUOZWMJFTQUXON-UHFFFAOYSA-N,16.481597,,, -NCGC00169660-02,,C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O,,-4.733,40.483,3.0,0,QUVGEKPNSCFQIR-UHFFFAOYSA-N,18.492656,,, -NCGC00386871-03,,CC1CCN(c2cc(NC(=O)c3ccccc3)ncn2)CC1,,,0.0,4.0,0,QUWAUKDDNKSIJN-UHFFFAOYSA-N,,,, -NCGC00384162-01,,O=C(O)c1ccncc1Nc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12,,,0.0,4.0,0,QVELLOOBNULIGQ-UHFFFAOYSA-N,,,, -NCGC00379081-01,,C[C@@H](Nc1cc(N[S+](=O)([O-])N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO,,-4.4738,-14.209,4.0,0,QVKPEMXUBULFBM-UHFFFAOYSA-N,33.587471,,, -NCGC00385313-01,,C=C(C)[C@H]1C[C@@H](O)C(=C)CC[C@@H](O)C(=C)[C@@H](O)C1,,,0.0,4.0,0,QVMGKSVFLSTTEO-UHFFFAOYSA-N,,,, -NCGC00346672-06,,Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCC[S+](C)(=O)[O-])o4)cc23)ccc1Oc1ccn2ncnc2c1,,-5.6238,10.743,4.0,0,QVMNYGOVNWWFKF-UHFFFAOYSA-N,2.377811,,, -NCGC00381135-01,,CCC(C)C(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(COC(C)=O)[C@H]1OC(=O)C(C)CC)[C@H]3OC(C)=O,,,0.0,4.0,0,QVQZNEIQAZVOQQ-UHFFFAOYSA-N,,,, -NCGC00347724-02,,C=C(C(=O)O)C1CC(OC(=O)CC(C)CC)C2(C)CCCC(=C)C2C1,,-5.233,13.377,4.0,0,QVSFEOQJKPOOHP-UHFFFAOYSA-N,5.847891,,, -NCGC00380162-01,,CC(C)C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O,,-4.8851,-14.471,4.0,0,QVYMNCVNZVHQEC-UHFFFAOYSA-N,13.029907,,, -NCGC00380933-01,,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O,,-4.733,19.818,4.0,0,QWDCJWDUPSTHHK-UHFFFAOYSA-N,18.492656,,, -NCGC00015004-16,,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,,,0.0,4.0,0,QWGDMFLQWFTERH-UHFFFAOYSA-N,,,, -NCGC00379182-01,,Cc1cc(CN)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1,,-4.4738,18.887,4.0,0,QWJOPXDAQCDRRM-UHFFFAOYSA-N,33.587471,,, -NCGC00346938-03,,CCOc1cc2c(c(F)c1OCC)C(=N)N(CC(=O)c1cc(N3CCOCC3)c(OC)c(C(C)(C)C)c1)C2,,,0.0,4.0,0,QWKAUGRRIXBIPO-UHFFFAOYSA-N,,,, -NCGC00386076-01,,CC(C)CC1NC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)CCCNC1=O,,-4.633,24.722,2.4,0,QWWUZAJFCIZIIQ-UHFFFAOYSA-N,23.280875,,, -NCGC00385290-01,,CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCc1ccoc1,,,0.0,4.0,0,QXAYVHFIMKYRKA-UHFFFAOYSA-N,,,, -NCGC00386477-01,,COc1ccc(NC(=O)c2ccc(-c3ccc(-c4nnc(C)o4)cc3C)cc2)cc1N1CCN(C)CC1,,-5.0738,29.65,2.4,0,QXLNAYIFEMXTDZ-UHFFFAOYSA-N,8.436791,,, -NCGC00386082-01,,CC(C)C(C(=O)N1CCCC1C(=O)O)N(C)C(=O)C(O)Cc1ccccc1,,,0.0,4.0,0,QXLPHJAUIZITEO-UHFFFAOYSA-N,,,, -NCGC00347789-02,,COc1cc(O)c2c(c1)CCC[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O,,-4.933,46.104,2.2,1,QXPNJMHRUZCEAP-UHFFFAOYSA-N,11.668077,,, -NCGC00385658-01,,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,,-5.3469,18.941,4.0,0,QXPYMYKHTLVJKY-UHFFFAOYSA-N,4.499201,,, -NCGC00381439-01,,CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1CO,,-4.5738,30.406,2.4,0,QXTBAOJTASJFAD-UHFFFAOYSA-N,26.679476,,, -NCGC00485479-01,,Cc1c(CN(C)C(=O)/C=C/C2=CNC3=NC(=O)CCC3=C2)oc2ccccc12,,,0.0,4.0,0,QXTWSUQCXCWEHF-UHFFFAOYSA-N,,,, -NCGC00381391-01,,CC1CC(O)CC(C)(C)C1(O)CCO,,-4.5,-18.243,4.0,0,QXUANCZURDYUIT-UHFFFAOYSA-N,31.622777,,, -NCGC00370833-01,,CC(C)N(CCCCOCC(=O)N[S+](C)(=O)[O-])c1cnc(-c2ccccc2)c(-c2ccccc2)n1,,-5.5738,12.082,4.0,0,QXWZQTURMXZVHJ-UHFFFAOYSA-N,2.667948,,, -NCGC00386370-03,,Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C,,,0.0,4.0,0,QYBGBLQCOOISAR-UHFFFAOYSA-N,,,, -NCGC00380561-01,,C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C2(O)CCC(C)(/C=C3/OC(=O)C(COC)=C31)O2,,,0.0,4.0,0,QYCVLCCQAORDAF-UHFFFAOYSA-N,,,, -NCGC00180760-02,,C/C(CO)=C1/CCC23COC(C2)C(O)(C(=O)O)CCC13,,,0.0,4.0,0,QYINOGPWFQBOJX-UHFFFAOYSA-N,,,, -NCGC00385663-01,,COc1cc(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O,,-4.9507,-13.672,4.0,0,QYKVHEQRAXPEEL-UHFFFAOYSA-N,11.203209,,, -NCGC00370964-01,,Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1,,,0.0,4.0,0,QYSYOGCIDRANAR-UHFFFAOYSA-N,,,, -NCGC00169081-02,,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-5.1507,-18.213,4.0,0,QYTFUUGRKFACBM-UHFFFAOYSA-N,7.068747,,, -NCGC00182994-01,,C[N+]1(CC2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1,,,0.0,4.0,0,QZAHRIYYSZDPIS-UHFFFAOYSA-N,,,, -NCGC00380633-02,,O=C1NC(Cc2ccccc2)C(=O)N2CCCC12,,,0.0,4.0,0,QZBUWPVZSXDWSB-UHFFFAOYSA-N,,,, -NCGC00385441-01,,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-7.683,-10.511,4.0,0,QZIOPOIUZGGXKI-UHFFFAOYSA-N,0.020749,,, -NCGC00347399-02,NCGC00385168-01,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1,-5.7969,16.721,4.0,0,QZMAEZWZCGBZFK-UHFFFAOYSA-N,1.596377,,, -NCGC00185768-03,,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1,,,0.0,4.0,0,QZVNQOLPLYWLHQ-UHFFFAOYSA-N,,,, -NCGC00386400-04,,N#Cc1ccc(COc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)cn1,,,0.0,4.0,0,QZXABVVSCDZCLR-UHFFFAOYSA-N,,,, -NCGC00370871-01,,FC(F)(F)c1ccc(N2CCNCC2)nc1Cl,,,0.0,4.0,0,QZYYPQAYSFBKPW-UHFFFAOYSA-N,,,, -NCGC00389282-01,,CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2,,-4.9738,62.15,2.2,1,QZZUEBNBZAPZLX-UHFFFAOYSA-N,10.621291,,, -NCGC00379020-03,,CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1,,,0.0,4.0,0,RADRIIWGHYFWPP-UHFFFAOYSA-N,,,, -NCGC00389334-01,,CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,,-5.4238,11.648,4.0,0,RAGOYPUPXAKGKH-UHFFFAOYSA-N,3.768576,,, -NCGC00168971-02,NCGC00385499-01,COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)ccc1O,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)ccc1O,,0.0,4.0,0,RAGZUCNPTLULOL-UHFFFAOYSA-N,,,, -NCGC00263205-06,,CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,,,0.0,4.0,0,RAHBGWKEPAQNFF-UHFFFAOYSA-N,,,, -NCGC00390406-01,,O=C([O-])CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1,,,0.0,4.0,0,RAIROFAAPRKDPT-UHFFFAOYSA-M,,,, -NCGC00390411-01,,CC(C)C(CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1,,,0.0,4.0,0,RAMROQQYRRQPDL-UHFFFAOYSA-N,,,, -NCGC00390592-01,,NC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O,,,0.0,4.0,0,RANYIWAZSQWERN-UHFFFAOYSA-N,,,, -NCGC00347504-02,,COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,,-4.9851,-13.089,4.0,0,RARUJUZFKGDIOM-UHFFFAOYSA-N,10.350023,,, -NCGC00247743-01,,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1,,-5.2238,47.052,1.2,1,RAUALYDCIUPMKI-UHFFFAOYSA-N,5.972791,,, -NCGC00347408-02,,CC1CCC2(NC1)OC1C(=O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,,,0.0,4.0,0,RBCXKPQLDXSOQW-UHFFFAOYSA-N,,,, -NCGC00380451-01,,CC12CC(c3ccoc3)OC(=O)C1CCC1(C)C2CCC(O)C1(C)O,,-4.633,-17.605,4.0,0,RBEATXBLUJTDQZ-UHFFFAOYSA-N,23.280875,,, -NCGC00385185-01,,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O,,-4.583,-14.833,4.0,0,RBFIISQAYNLQQY-UHFFFAOYSA-N,26.121572,,, -NCGC00384275-01,,Cn1cc(Nc2cnccc2C(=O)O)c2cccnc21,,-6.1738,5.5,4.0,0,RBGNHCYGFBRIRO-UHFFFAOYSA-N,0.670158,,, -NCGC00379105-01,,CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@H](c2ccccc2)O1,,,0.0,4.0,0,RBKIJGLHFFQHBE-UHFFFAOYSA-N,,,, -NCGC00345830-02,,Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(C(=O)O)c3)nc21,,,0.0,4.0,0,RBURTLAMOSHNGX-UHFFFAOYSA-N,,,, -NCGC00180769-03,,C/C=C(\C)C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(C)=O)[C@H]1C(C)C,,,0.0,4.0,0,RCCXCTSYJHNSRE-UHFFFAOYSA-N,,,, -NCGC00015571-07,,O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O,,-5.0007,30.419,2.4,0,RCEFMOGVOYEGJN-UHFFFAOYSA-N,9.984871,,, -NCGC00024995-13,"NCGC00164367-10, NCGC00016048-03",CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,,15.730999999999998,4.0,0,RCINICONZNJXQF-UHFFFAOYSA-N,2.612157, 1.596377,, -NCGC00370958-01,,Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)o1,,,0.0,4.0,0,RCKYSTKYIVULEK-UHFFFAOYSA-N,,,, -NCGC00389376-01,,Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(CC(O)CO)cnc21,,-5.1238,12.5,4.0,0,RCLQNICOARASSR-UHFFFAOYSA-N,7.519298,,, -NCGC00380932-01,,CC(C)C1CCC(CO)=CC1/C=C(\CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21,,-5.3351,33.181,2.2,1,RCOCBDNPQGVEDL-UHFFFAOYSA-N,4.623185,,, -NCGC00181123-02,,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,,-4.5738,14.5,4.0,0,RCUDFXMNPQNBDU-UHFFFAOYSA-N,26.679476,,, -NCGC00402230-01,,CCC(=O)N[C@@H]1Cc2ccccc2[C@H](c2ccccc2)C1,,-4.7738,10.05,4.0,0,RCYLUNPFECYGDW-UHFFFAOYSA-N,16.833612,,, -NCGC00387772-02,,N#C/C(=C1\Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1,,,0.0,4.0,0,RCYPVQCPYKNSTG-UHFFFAOYSA-N,,,, -NCGC00481317-01,,Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2,,,0.0,4.0,0,RDALZZCKQFLGJP-UHFFFAOYSA-N,,,, -NCGC00371013-01,,CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2,,-4.5238,21.892,4.0,0,RDJQCOBTKKAQAH-UHFFFAOYSA-N,29.934865,,, -NCGC00241410-02,,Clc1ccc2ncc(-c3cccc(NC4CNC4)n3)n2c1,,,0.0,4.0,0,RDTAHMIMQLRAMR-UHFFFAOYSA-N,,,, -NCGC00380801-01,,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(CO)C(=O)O[C@H]([C@H]21)[C@@H]3O,,,0.0,4.0,0,RDUNXXWNAKBVER-UHFFFAOYSA-N,,,, -NCGC00389257-01,NCGC00386283-04,N#Cc1ccc2c(c1)/C(=C1/C=CC(CN3CCOCC3)=CN1)C(=O)N2,N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1,,0.0,4.0,0,RDXUCTYBYOIJGA-UHFFFAOYSA-N,,,, -NCGC00380690-01,,O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,REBRERQNUHGTMS-UHFFFAOYSA-N,,,, -NCGC00386561-01,,Cc1ccc(COC(=O)N2CC[C@@H](CNc3ncccn3)[C@@H](F)C2)cc1,,,0.0,4.0,0,RECBFDWSXWAXHY-UHFFFAOYSA-N,,,, -NCGC00384560-01,,COc1cc(C(CO)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,,,0.0,4.0,0,REHZVRNVHQFBAF-UHFFFAOYSA-N,,,, -NCGC00485400-01,,CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1,,-5.1738,24.054,1.4,0,RENHTAUUKHODED-UHFFFAOYSA-N,6.701581,,, -NCGC00015859-18,,CCN(CC)CCNC(=O)c1ccc(N)cc1,,,0.0,4.0,0,REQCZEXYDRLIBE-UHFFFAOYSA-N,,,, -NCGC00384622-01,,CCC(C)C(=O)O[C@H]1[C@@H](OC(=O)c2ccoc2)C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccoc4)[C@]12COC(C)=O)[C@H]3OC(C)=O,,-5.5507,18.0,4.0,0,REUGOQDHLPXDSB-UHFFFAOYSA-N,2.814119,,, -NCGC00016613-18,,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,,,0.0,4.0,0,REYFJDPCWQRWAA-UHFFFAOYSA-N,,,, -NCGC00384200-02,,O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1,,,0.0,4.0,0,RFAZNTABYJYOAR-UHFFFAOYSA-N,,,, -NCGC00384602-01,,CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,-4.8851,-14.663,4.0,0,RFFYIBOJHUSIGD-UHFFFAOYSA-N,13.029907,,, -NCGC00386857-03,,C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1,,-4.5738,13.5,4.0,0,RFKXAYJUFUZBMA-UHFFFAOYSA-N,26.679476,,, -NCGC00389668-02,,COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4CC(C)OC(C)C4)nc3n2)cc1CO,,-5.4238,12.863,4.0,0,RFSMUFRPPYDYRD-UHFFFAOYSA-N,3.768576,,, -NCGC00346618-07,,COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1,,-4.5738,14.802,4.0,0,RFUBTTPMWSKEIW-UHFFFAOYSA-N,26.679476,,, -NCGC00169917-02,,COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(O)c1C2=O,,,0.0,4.0,0,RFVMVHYMAGKNDK-UHFFFAOYSA-N,,,, -NCGC00169074-02,,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1,,-4.9851,-20.621,4.0,0,RFWGABANNQMHMZ-UHFFFAOYSA-N,10.350023,,, -NCGC00345854-06,,CN1CCN(c2cccc(Nc3nc4c(-c5ccc([S+](C)(=O)[O-])cc5)cccn4n3)c2)CC1,,-5.2738,30.5,3.0,0,RFZKSQIFOZZIAQ-UHFFFAOYSA-N,5.323255,,, -NCGC00408807-01,,Cc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1,,,0.0,4.0,0,RFZQYGBLRIKROZ-UHFFFAOYSA-N,,,, -NCGC00384859-01,,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)C23CCC4(C)C(=CCC5C6(C)CC(O)C(O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C(=O)O)C6CCC54C)C2CC(C)(C)CC3O)O[C@@H]1C,,-6.2475,14.0,4.0,0,RGDUFCPDEMATCA-UHFFFAOYSA-N,0.565651,,, -NCGC00389725-01,,CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(C2COC2)C3)cc1,,,0.0,4.0,0,RGJOJUGRHPQXGF-UHFFFAOYSA-N,,,, -NCGC00381063-01,,CC(=O)OC1CC(=O)C2(C)C3CC4=C(OC(C)CC4=O)OC3(C)CCC2C1(C)C,,-4.7351,35.14,3.0,0,RGLPHKBIBOUYQQ-UHFFFAOYSA-N,18.405232,,, -NCGC00094906-07,,CN1CCOC(c2ccccc2)c2ccccc2C1,,,0.0,4.0,0,RGPDEAGGEXEMMM-UHFFFAOYSA-N,,,, -NCGC00385121-01,,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O[C@H]6[C@H](O)C[C@@]7(C)C(CC[C@]8(C)C7CC=C7[C@H]9[C@](C(=O)O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)(CC[C@@H](C)[C@@]9(C)O)CC[C@]78C)[C@@]6(CO)C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,,-5.5975,28.362,2.4,0,RGSHXVKKSKRNJG-UHFFFAOYSA-N,2.52667,,, -NCGC00402267-03,,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cscn3)cc2)CC1,,,0.0,4.0,0,RGWFVVKSJUSKTE-UHFFFAOYSA-N,,,, -NCGC00378460-08,,CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1,,,0.0,4.0,0,RGYQPQARIQKJKH-UHFFFAOYSA-N,,,, -NCGC00385860-01,,CC1=CC(=O)C(=C(C)C)CC2C1CCC2(C)O,,,0.0,4.0,0,RHBOHEXDGUVIIY-UHFFFAOYSA-N,,,, -NCGC00370808-01,,COc1ccc(CCN(C)CCCOc2nsc(-c3ccccc3)n2)cc1OC,,-5.1738,19.0,1.4,0,RHJGWXNLFGHPHA-UHFFFAOYSA-N,6.701581,,, -NCGC00385678-01,,COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3OC(C)=O)ccc12,,-5.0507,37.154,3.0,0,RHOKVADXUJGRSQ-UHFFFAOYSA-N,8.899025,,, -NCGC00386465-01,,CCCN(CCc1ccsc1)C1CCc2c(O)cccc2C1,,,0.0,4.0,0,RHRKSVACMIQFDY-UHFFFAOYSA-N,,,, -NCGC00387247-04,,COc1ccccc1-n1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2c(c1=O)SCC2,,,0.0,4.0,0,RHUJMHOIQBDFQR-UHFFFAOYSA-N,,,, -NCGC00386022-01,,CC/C=C/CC1=C(CCCCCCCC(=O)O)CCC1=O,,,0.0,4.0,0,RHVWQVSLVMXMBR-UHFFFAOYSA-N,,,, -NCGC00390640-01,,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12,,-4.5238,13.37,4.0,0,RHWKPHLQXYSBKR-UHFFFAOYSA-N,29.934865,,, -NCGC00386317-10,,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,,,0.0,4.0,0,RHXHGRAEPCAFML-UHFFFAOYSA-N,,,, -NCGC00385882-01,,C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCO)[C@@H](OC(=O)C(C)C)[C@H]12,,-5.483,26.771,1.2,1,RIFCMNAQMNUNKD-UHFFFAOYSA-N,3.288511,,, -NCGC00345855-07,,O=C(Nc1nc2cccc(-c3ccc(CN4CC[S+](=O)([O-])CC4)cc3)n2n1)C1CC1,,,0.0,4.0,0,RIJLVEAXPNLDTC-UHFFFAOYSA-N,,,, -NCGC00347423-03,,C[C@]12CC[C@H](OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C[C@@H]1CC[C@@H]1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,,,0.0,4.0,0,RIPMDUQTRRLJTE-UHFFFAOYSA-N,,,, -NCGC00480876-01,,COc1ccc(-c2c(C)nn3c(NCCN4CCOCC4)cc(C)nc23)cc1OC,,-4.9238,27.992,2.4,0,RITGMCAEZVMEQO-UHFFFAOYSA-N,11.917284,,, -NCGC00380160-01,,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CCOC(=O)CCC(=O)O,,-5.3851,29.212,2.4,0,RJFVWGBZBUWHAM-UHFFFAOYSA-N,4.120418,,, -NCGC00485414-01,,CC[C@]1(O)C[C@H]2CN(CCC3C(=Nc4ccccc43)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,,-5.1738,56.709,2.2,1,RJHLHHANMLUOBE-UHFFFAOYSA-N,6.701581,,, -NCGC00347587-02,,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21,,,0.0,4.0,0,RJHSXEZOOUJAQE-UHFFFAOYSA-N,,,, -NCGC00180680-03,,C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)C2=CC[C@H]1C3,,,0.0,4.0,0,RJIPNPHMQGDUBW-UHFFFAOYSA-N,,,, -NCGC00345018-01,,COc1ccc(Cc2ccc(NC(N)=O)cc2)cc1-c1cccc(Cl)c1,,,0.0,4.0,0,RJJLUTWHJUDZFP-UHFFFAOYSA-N,,,, -NCGC00178877-05,,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],,-4.6238,45.933,2.2,1,RJQXTJLFIWVMTO-UHFFFAOYSA-N,23.778108,,, -NCGC00169833-02,,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,,-4.833,-16.347,4.0,0,RJWJHRPNHPHBRN-UHFFFAOYSA-N,14.689239,,, -NCGC00180381-03,,C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)C[C@]1(C)O[C@@H]1[C@H]1O[C@H]1C(=C)[C@H]2O,,,0.0,4.0,0,RKAXEWSQYMGBAP-UHFFFAOYSA-N,,,, -NCGC00390656-01,,CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1,,-5.2238,17.5,4.0,0,RKEWSXXUOLRFBX-UHFFFAOYSA-N,5.972791,,, -NCGC00380879-01,,COc1cc([C@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@H](C)[C@H]2C)cc(OC)c1OC,,,0.0,4.0,0,RKSBJQZDPAGEQW-UHFFFAOYSA-N,,,, -NCGC00386240-01,NCGC00385525-01,CN1C2CCC1CC(OC(=O)[C@H](CO)c1ccccc1)C2,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,,0.0,4.0,0,RKUNBYITZUJHSG-UHFFFAOYSA-N,,,, -NCGC00015216-18,,CCCNC(=O)N[S+](=O)([O-])c1ccc(Cl)cc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c2ccccc2)[C@H](O)[C@H]1O,,-4.9007,27.181,2.4,0,RLGYLKXDNQBDCU-UHFFFAOYSA-N,12.570207,,, -NCGC00378585-01,,N#Cc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CCC[C@@H](N)C2)c(Cl)c1,,-4.4238,18.5,4.0,0,RLKRLNQEXBPQGQ-UHFFFAOYSA-N,37.685762,,, -NCGC00385710-01,,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C1CCCCN(C(CCC(N)=O)C(=O)O)C1=O,,-5.1007,38.151,3.0,0,RLLVYUIDMPBDOD-UHFFFAOYSA-N,7.931265,,, -NCGC00169801-02,,C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O,,-5.4351,21.868,4.0,0,RLTDMRMWVUCOAI-UHFFFAOYSA-N,3.672327,,, -NCGC00347503-03,,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,,-5.0351,-15.972,4.0,0,RLYPFWBODVDUHT-UHFFFAOYSA-N,9.224468,,, -NCGC00169874-02,,C=C(CC/C=C(\C)C(=O)O)C1(O)CC=C(C)CC1,,-4.4238,27.959,2.4,0,RMCNAGFAGLJBPK-UHFFFAOYSA-N,37.685762,,, -NCGC00016504-17,,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,,-4.9238,12.5,4.0,0,RMEDXOLNCUSCGS-UHFFFAOYSA-N,11.917284,,, -NCGC00169902-02,,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,,-4.6851,9.869,4.0,0,RMFDCHYDPYVNFA-UHFFFAOYSA-N,20.651011,,, -NCGC00381320-01,,CC1=C(C)C(=O)OC(C(C)C2C(O)CC3C4C5OC5C5(O)CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CC(O)C5(C)C4CCC32C)C1,,-5.2007,25.0,2.4,0,RMFJGKOCEQACGA-UHFFFAOYSA-N,6.300027,,, -NCGC00381118-01,,C=C(C)C1CCC(C)C12CC(O)C1(C)OC1C2OC(=O)C(N)CCC(=O)O,,,0.0,4.0,0,RMFZYEBIQCUWPE-UHFFFAOYSA-N,,,, -NCGC00385690-01,,CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,RMMXLHZEVYNSJO-UHFFFAOYSA-N,,,, -NCGC00180405-03,,COc1cc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)ccc1O,,,0.0,4.0,0,RMSKZOXJAHOIER-UHFFFAOYSA-N,,,, -NCGC00183008-01,,Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2C,,,0.0,4.0,0,RMSWMRJVUJSDGN-UHFFFAOYSA-N,,,, -NCGC00347065-03,,c1ccc(CNc2nc(N3CCOc4ccccc43)nc3c2CCCC3)cc1,,,0.0,4.0,0,RMZPVQQGYVSLAP-UHFFFAOYSA-N,,,, -NCGC00189140-02,,COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1,,-5.1738,37.064,1.2,1,RNAMYOYQYRYFQY-UHFFFAOYSA-N,6.701581,,, -NCGC00485419-01,,C[C@]12CC[C@H]3[C@@H]([C@H](O)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,,,0.0,4.0,0,RNCGWYKXAJCOLD-UHFFFAOYSA-N,,,, -NCGC00346689-06,,Cn1cc(-c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1,,,0.0,4.0,0,RNCNPRCUHHDYPC-UHFFFAOYSA-N,,,, -NCGC00380895-01,,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC3CC(C)=C(C(=O)O)C(C)(C)C3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,,-4.8351,-20.351,4.0,0,RNEQSBBQXWZUJN-UHFFFAOYSA-N,14.619796,,, -NCGC00381271-01,,C/C=C/CCC1Cc2cc(O)c(CCCC)c(O)c2C(=O)O1,,,0.0,4.0,0,RNIKQZXKWIZFHL-UHFFFAOYSA-N,,,, -NCGC00485900-01,,C[C@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O,,,0.0,4.0,0,RNOJGTHBMJBOSP-UHFFFAOYSA-N,,,, -NCGC00180429-03,,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O,,-4.8851,-13.852,4.0,0,RNPABQVCNAUEIY-UHFFFAOYSA-N,13.029907,,, -NCGC00347420-02,,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,,,0.0,4.0,0,RNUHPRWYDXEBOM-UHFFFAOYSA-N,,,, -NCGC00379214-02,,COc1ccc(-n2c(SCCCN3C(=O)c4cccc5cccc(c45)C3=O)nnc2-c2ccncc2)cc1,,,0.0,4.0,0,RNUXIZKXJOGYQP-UHFFFAOYSA-N,,,, -NCGC00386010-01,,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,,-4.9851,-9.466,4.0,0,RNYROHPATJSIAO-UHFFFAOYSA-N,10.350023,,, -NCGC00385071-01,,COc1c2c(nc3occc13)C(CC=C(C)C)(OC)C(O)CC2,,,0.0,4.0,0,RNZIQNGNLJSLHV-UHFFFAOYSA-N,,,, -NCGC00188654-04,,Cc1ccc(CNc2ncnc3ccc(-c4ccc(CO)o4)cc23)o1,,-4.4238,-12.231,4.0,0,ROCFOIBAEVAOLQ-UHFFFAOYSA-N,37.685762,,, -NCGC00370959-01,,CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1,,,0.0,4.0,0,ROGUAPYLUCHQGK-UHFFFAOYSA-N,,,, -NCGC00387762-01,,CNC(=O)Nc1ccc(OC)c(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c1,,,0.0,4.0,0,ROJNYKZWTOHRNU-UHFFFAOYSA-N,,,, -NCGC00385132-01,,COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)C12,,-4.8351,20.113,4.0,0,ROWKODQLOIEBHL-UHFFFAOYSA-N,14.619796,,, -NCGC00263211-05,,CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1,,-4.6238,20.5,4.0,0,ROYXIPOUVGDTAO-UHFFFAOYSA-N,23.778108,,, -NCGC00390630-01,,C=CC(=O)N1CCN(C(=O)c2cc(-c3cc(Cl)ccc3Cl)c(Cl)cc2OC)CC1,,-5.5738,16.0,4.0,0,RPBHAPLCWWQJAK-UHFFFAOYSA-N,2.667948,,, -NCGC00347652-02,,CC(C)CC1OC(=O)C2CCCN2C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O,,-5.5507,18.952,4.0,0,RPJBXUNEXVNBIF-UHFFFAOYSA-N,2.814119,,, -NCGC00168926-02,,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,,-5.5469,14.733,4.0,0,RPWKGRUCXRZSSG-UHFFFAOYSA-N,2.838804,,, -NCGC00385395-01,,CC(CCC1(O)OC2CC3C4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C2C1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,RPYHJEFMMXMMHG-UHFFFAOYSA-N,,,, -NCGC00346447-02,,CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cc3)nc2n1,,,0.0,4.0,0,RQBRFKKFZPOBFG-UHFFFAOYSA-N,,,, -NCGC00370922-01,,CCCCOC(=O)NC(=O)C1c2ccccc2Oc2ccccc21,,,0.0,4.0,0,RQBUXEUMZZQUFY-UHFFFAOYSA-N,,,, -NCGC00384944-01,,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,,,0.0,4.0,0,RQBYQAQHXGPEBG-UHFFFAOYSA-N,,,, -NCGC00380429-01,,CC12CC34C=CC(=O)C(C)(CCC(=O)O)C3C(CC1C4)O2,,-4.6238,-13.223,4.0,0,RQCNJFMDDXEKEP-UHFFFAOYSA-N,23.778108,,, -NCGC00385088-01,,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)cc4c3C(=O)C(O)(Cc3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,RQDVJSDWJAIKOJ-UHFFFAOYSA-N,,,, -NCGC00370685-02,,CC(C)C[C@H](C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1,,-5.0738,22.82,4.0,0,RQOWDDLKGBMJFX-UHFFFAOYSA-N,8.436791,,, -NCGC00370979-01,,Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O,,,0.0,4.0,0,RQVKVJIRFKVPBF-UHFFFAOYSA-N,,,, -NCGC00351569-01,,NC1(c2ccc(NC(=O)c3ccnc(-c4cc(C(=O)O)ccn4)c3)cc2)CC1,,,0.0,4.0,0,RQZBFLLPNGKZHH-UHFFFAOYSA-N,,,, -NCGC00346941-02,,COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1,,-5.2238,14.279,4.0,0,RRHONYZEMUNMJX-UHFFFAOYSA-N,5.972791,,, -NCGC00384497-01,,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,,,0.0,4.0,0,RRKTZKIUPZVBMF-UHFFFAOYSA-N,,,, -NCGC00347737-02,,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,,-5.9507,10.5,4.0,0,RROGHRHLBLVQSG-UHFFFAOYSA-N,1.120321,,, -NCGC00388157-02,,Nc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1,,,0.0,4.0,0,RRRDZFQRNJTKHL-UHFFFAOYSA-N,,,, -NCGC00371037-01,,COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1,,,0.0,4.0,0,RRRUXBQSQLKHEL-UHFFFAOYSA-N,,,, -NCGC00384197-02,,Cn1cc(CCn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)cn1,,,0.0,4.0,0,RRZVGDGTWNQAPW-UHFFFAOYSA-N,,,, -NCGC00014802-05,,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,,-5.0738,13.376,4.0,0,RSAQARAFWMUYLL-UHFFFAOYSA-N,8.436791,,, -NCGC00371155-01,,COc1ccc(C2(N(C)C(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1,,,0.0,4.0,0,RSCAFIAWKNVBQM-UHFFFAOYSA-N,,,, -NCGC00380410-01,,CC1=CC2OC3CC(O)[C@](C)([C@@]2(C)C(O)C1=O)[C@]31CO1,,-4.6238,-18.668,4.0,0,RSFFUWNYMOEBFP-UHFFFAOYSA-N,23.778108,,, -NCGC00263229-03,,Cc1ccnc(N[S+](=O)([O-])c2ccc(NC(=O)Nc3ccc([S+](=O)([O-])Nc4nccc(C)n4)cc3)cc2)n1,,,0.0,4.0,0,RSINKZJTTORDAJ-UHFFFAOYSA-N,,,, -NCGC00385324-01,,C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)[C@H](O)[C@@]3(C)C[C@H]12,,,0.0,4.0,0,RSIRJQBBTRXQHY-UHFFFAOYSA-N,,,, -NCGC00380538-01,,CC1(C)C2CCC(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C1C2,,-5.0351,-17.805,4.0,0,RSKTWDAINBIMPD-UHFFFAOYSA-N,9.224468,,, -NCGC00378555-02,,C#Cc1cnc2[nH]c(=O)n(C(CC)CC)c2n1,,,0.0,4.0,0,RSQGZEAXODVTOL-UHFFFAOYSA-N,,,, -NCGC00345809-02,,CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12,,,0.0,4.0,0,RSQPNXBTPUXMQN-UHFFFAOYSA-N,,,, -NCGC00380182-01,,C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,,-4.883,-16.53,4.0,0,RSQSQJNRHICNNH-UHFFFAOYSA-N,13.091798,,, -NCGC00378986-01,,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2ncsc2C1,,,0.0,4.0,0,RSWFSOOHVWOZQI-UHFFFAOYSA-N,,,, -NCGC00180417-03,,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc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c1cc(=O)oc2c(C=O)c(O)ccc12,,,0.0,4.0,0,RTHHSXOVIJWFQP-UHFFFAOYSA-N,,,, -NCGC00386912-01,,COc1ccc(Oc2c(Cl)cnn(-c3cc(C)cc(C)c3)c2=O)cc1,,,0.0,4.0,0,RTIGBOQZDVBXCO-UHFFFAOYSA-N,,,, -NCGC00162453-15,,CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1,,,0.0,4.0,0,RTKIYFITIVXBLE-UHFFFAOYSA-N,,,, -NCGC00169512-02,,COC1=CC(=O)O/C1=C(/OC)[C@@H]1O[C@H]1c1ccccc1,,-4.5738,-18.753,4.0,0,RTNGMIUMJUOABT-UHFFFAOYSA-N,26.679476,,, -NCGC00381088-01,,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)/C=C/c4ccc(O)cc4)O[C@H](CO)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O,,-5.3469,-13.582,4.0,0,RTQZACYXEASSEF-UHFFFAOYSA-N,4.499201,,, -NCGC00347551-02,,C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O,,,0.0,4.0,0,RUBLIKRGQGISNL-UHFFFAOYSA-N,,,, -NCGC00169148-03,,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1,,-4.8851,-21.283,4.0,0,RUMMZUFGTMKLMC-UHFFFAOYSA-N,13.029907,,, -NCGC00386702-01,,Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C,,-5.0238,13.303,4.0,0,RUOLFWZIFNQQGH-UHFFFAOYSA-N,9.466235,,, -NCGC00387255-02,,CC1(C)CC(=O)C2=C(C1)NC(=S)NC2c1cccc(O)c1,,,0.0,4.0,0,RUOOPLOUUAYNPY-UHFFFAOYSA-N,,,, -NCGC00380907-01,,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,,-5.3469,32.413,3.0,0,RURURFCCQXQDSO-UHFFFAOYSA-N,4.499201,,, -NCGC00386990-01,,CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12,,-4.5738,41.147,3.0,0,RVAKDGYPIVSYEU-UHFFFAOYSA-N,26.679476,,, -NCGC00346678-04,,CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O,,,0.0,4.0,0,RVAQIUULWULRNW-UHFFFAOYSA-N,,,, -NCGC00378834-01,,C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,,,0.0,4.0,0,RVEJWGYZBXCGGM-UHFFFAOYSA-N,,,, -NCGC00387824-03,,CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2,,-4.5238,32.898,2.4,0,RVJIQAYFTOPTKK-UHFFFAOYSA-N,29.934865,,, -NCGC00169592-02,,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,,,0.0,4.0,0,RVMPLOSJMIQORE-UHFFFAOYSA-N,,,, -NCGC00370908-01,,CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(O)(C(F)(F)F)C(=O)O2,,-4.4238,29.5,3.0,0,RVNOANDLZIIFHB-UHFFFAOYSA-N,37.685762,,, -NCGC00386011-01,,C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@@H](OC(C)=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O,,,0.0,4.0,0,RWCCSDWQXFKGJW-UHFFFAOYSA-N,,,, -NCGC00485373-01,,N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(C(=O)c3ccc(F)cc3)C[C@@H]21,,,0.0,4.0,0,RWFPPHFEFUKAQS-UHFFFAOYSA-N,,,, -NCGC00385556-01,,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.683,-12.875,4.0,0,RWIINOLFQCPJMH-UHFFFAOYSA-N,20.749102,,, -NCGC00483927-01,,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2,,,0.0,4.0,0,RWLOGRLTDKDANT-UHFFFAOYSA-N,,,, -NCGC00179743-02,,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1,,,0.0,4.0,0,RWNHLTKFBKYDOJ-UHFFFAOYSA-N,,,, -NCGC00169994-02,,CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO,,-4.5738,-11.687,4.0,0,RWPFZPBMMIWKKY-UHFFFAOYSA-N,26.679476,,, -NCGC00162403-05,,C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,,,0.0,4.0,0,RWQKHEORZBHNRI-UHFFFAOYSA-N,,,, -NCGC00015453-10,,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,,-5.4738,19.69,4.0,0,RWTNPBWLLIMQHL-UHFFFAOYSA-N,3.358747,,, -NCGC00351778-01,,O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1ccc2ccccc2n1,,-4.9238,18.561,4.0,0,RWUXOGXQRRANQQ-UHFFFAOYSA-N,11.917284,,, -NCGC00381107-01,,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,,-5.1007,15.5,4.0,0,RWXIFXNRCLMQCD-UHFFFAOYSA-N,7.931265,,, -NCGC00183011-01,,CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)n1c(=O)[nH]c3ccccc31)C2,,,0.0,4.0,0,RWXRJSRJIITQAK-UHFFFAOYSA-N,,,, -NCGC00386403-01,,COC(=O)CC[C@@H](CC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)C(C)C,,-4.7738,15.764,4.0,0,RXCJOCFDARLNSM-UHFFFAOYSA-N,16.833612,,, -NCGC00356114-04,,O=[S+]([O-])(Nc1ccccc1N1CCCCC1)c1ccc(Cl)s1,,,0.0,4.0,0,RXDWTDRPUXJDPY-UHFFFAOYSA-N,,,, -NCGC00390675-01,,CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1,,,0.0,4.0,0,RXIUEIPPLAFSDF-UHFFFAOYSA-N,,,, -NCGC00183848-01,,Nc1ccn(C2CO[C@H](CO)O2)c(=O)n1,,-4.5738,-11.518,4.0,0,RXRGZNYSEHTMHC-UHFFFAOYSA-N,26.679476,,, -NCGC00385160-01,,O=C(OC[C@H]1O[C@H](O[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1,,,0.0,4.0,0,RXRSNDCGNOOFLH-UHFFFAOYSA-N,,,, -NCGC00379179-07,,CC(C)(C)N[S+](=O)([O-])c1cncc(-c2cc(F)c3nc(N)nn3c2)c1,,-4.8238,-14.91,4.0,0,RXRZPHQBTHQXSV-UHFFFAOYSA-N,15.002972,,, -NCGC00378787-01,,C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C,,,0.0,4.0,0,RXVZJHDMMKTKDR-UHFFFAOYSA-N,,,, -NCGC00389805-01,NCGC00179500-07,COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1,COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1,,6.627,4.0,0,RXWNCPJZOCPEPQ-UHFFFAOYSA-N,, 29.934865,, -NCGC00384894-01,,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1,,,0.0,4.0,0,RXWXPKXKJZHTEJ-UHFFFAOYSA-N,,,, -NCGC00386228-01,,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,-5.3738,10.408,4.0,0,RXZBMPWDPOLZGW-UHFFFAOYSA-N,4.228412,,, -NCGC00263550-02,,CNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1,,,0.0,4.0,0,RXZDWPYJFCAZCW-UHFFFAOYSA-N,,,, -NCGC00346673-05,,CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2,,-5.0238,24.0,2.4,0,RXZMYLDMFYNEIM-UHFFFAOYSA-N,9.466235,,, -NCGC00380110-01,,C[C@H]1CC[C@H]2[C@@H](C=C[C@@](C)(O)[C@]2(C)C(=O)CCO)C1,,-5.1238,15.815,4.0,0,RYBXJAJHOPCXHS-UHFFFAOYSA-N,7.519298,,, -NCGC00385158-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-6.0475,31.693,2.2,1,RYHDIBJJJRNDSX-UHFFFAOYSA-N,0.896496,,, -NCGC00385685-01,,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,RYVGCUJETSKZDU-UHFFFAOYSA-N,,,, -NCGC00402299-03,,CC(=O)NCCCCn1c2c(c3ccccc31)C(=O)NCC2,,,0.0,4.0,0,RYVLOOXFFIFQEN-UHFFFAOYSA-N,,,, -NCGC00183833-01,,O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1,,,0.0,4.0,0,RYWCQJDEHXJHRI-UHFFFAOYSA-N,,,, -NCGC00385679-01,,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O,,-4.7851,29.49,2.4,0,RYWDJUUPROVLNV-UHFFFAOYSA-N,16.403681,,, -NCGC00387307-02,,CCc1c(C)[nH]c2c(-c3cnn(-c4cc(CO)ccn4)c3)cnn2c1=O,,,0.0,4.0,0,RYWHJDOTSDKUPT-UHFFFAOYSA-N,,,, -NCGC00389594-01,,CC(=O)NCC(=O)N1C2CCC1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12,,-5.4238,20.448,2.4,0,RYYNGWLOYLRZLK-UHFFFAOYSA-N,3.768576,,, -NCGC00183000-01,,C[C@H](CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,,,0.0,4.0,0,RYZCWZZJFAKYHX-UHFFFAOYSA-N,,,, -NCGC00355875-03,,COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c([S+](=O)([O-])NC4CC4)cnc3c2)c(OC)n1,,-5.0238,13.144,4.0,0,RZBCPMYJIARMGV-UHFFFAOYSA-N,9.466235,,, -NCGC00387258-04,,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1,,,0.0,4.0,0,RZCNASHHHSKTGP-UHFFFAOYSA-N,,,, -NCGC00091455-13,,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc([S+](N)(=O)[O-])cc2)cc1,,,0.0,4.0,0,RZEKVGVHFLEQIL-UHFFFAOYSA-N,,,, -NCGC00385846-01,,COc1cc(-c2cccc(O)c2)cc2c1OCO2,,-4.4238,30.014,3.0,0,RZEQCWOSRBVTLN-UHFFFAOYSA-N,37.685762,,, -NCGC00385243-01,,O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO,,,0.0,4.0,0,RZGFUGXQKMEMOO-UHFFFAOYSA-N,,,, -NCGC00370970-01,,CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F,,,0.0,4.0,0,RZHGONNSASQOAY-UHFFFAOYSA-N,,,, -NCGC00095118-08,,C[S+](=O)([O-])c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,,,0.0,4.0,0,RZJQGNCSTQAWON-UHFFFAOYSA-N,,,, -NCGC00378581-01,,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1,,-4.5738,15.481,4.0,0,RZKDEGZIFSJVNA-UHFFFAOYSA-N,26.679476,,, -NCGC00351775-01,,CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1,,-4.3738,13.725,4.0,0,RZKSQRIPRKWVBU-UHFFFAOYSA-N,42.284121,,, -NCGC00386840-01,,C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1)C1CCCCC1,,,0.0,4.0,0,RZNBRWZQSTXMIV-UHFFFAOYSA-N,,,, -NCGC00169139-03,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1,,-5.2469,19.539,4.0,0,RZQHWSDMLZHIRN-UHFFFAOYSA-N,5.664159,,, -NCGC00378548-01,,Clc1ccccc1CNC[C@H]1CC[C@H](CNCc2ccccc2Cl)CC1,,-4.8738,11.514,4.0,0,RZRPZWGIOOZIBE-UHFFFAOYSA-N,13.371413,,, -NCGC00386401-02,,Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1,,-5.4738,18.0,4.0,0,RZUOCXOYPYGSKL-UHFFFAOYSA-N,3.358747,,, -NCGC00169389-03,,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,,-4.8851,35.0,2.4,0,SAMXBYLRDCRTCV-UHFFFAOYSA-N,13.029907,,, -NCGC00371058-01,,c1nc(NC2CCCCCC2)c2cc(CNC[C@H]3CCCO3)sc2n1,,,0.0,4.0,0,SASNRPJKZVJWQW-UHFFFAOYSA-N,,,, -NCGC00371042-02,,COc1ccccc1NC(=O)OCC1CCN(C(=O)OC(C)(C)C)CC1,,-4.9238,17.5,4.0,0,SAXGSDIZIYFNKD-UHFFFAOYSA-N,11.917284,,, -NCGC00169560-02,,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C(=O)O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O,,-4.9007,-12.65,4.0,0,SBEFEKWSETYQKS-UHFFFAOYSA-N,12.570207,,, -NCGC00380288-01,,COc1c2cc(c(O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1,,-4.733,-20.462,4.0,0,SBGBAZQAEOWGFT-UHFFFAOYSA-N,18.492656,,, -NCGC00384620-01,,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C,,,0.0,4.0,0,SBLHVFBFTNNATA-UHFFFAOYSA-N,,,, -NCGC00385401-01,,COc1cc(C2Oc3c(OC)cc(CCCO)cc3C2CO)ccc1O,,-4.633,16.091,4.0,0,SBLZVJIHPWRSQQ-UHFFFAOYSA-N,23.280875,,, -NCGC00485296-01,,CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,,,0.0,4.0,0,SBNPWPIBESPSIF-UHFFFAOYSA-N,,,, -NCGC00016092-13,,COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1,,-4.6238,27.706,2.4,0,SBPRIAGPYFYCRT-UHFFFAOYSA-N,23.778108,,, -NCGC00385159-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](C)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,,-6.138,14.0,4.0,0,SBXAKXAUCYYZRJ-UHFFFAOYSA-N,0.727834,,, -NCGC00386105-01,,CCC/C=C/c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1,,-4.4238,18.755,4.0,0,SBYYFNVKZGJIPR-UHFFFAOYSA-N,37.685762,,, -NCGC00384505-01,,C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)CC(C)C)C2(C)C3C(=O)C=C(C)C2C3C1(C)C,,-5.3851,12.5,4.0,0,SCDIIKOGQOUENK-UHFFFAOYSA-N,4.120418,,, -NCGC00168968-03,,O=C(/C=C/c1ccccc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12,,,0.0,4.0,0,SCIGYBYAZUFDLA-UHFFFAOYSA-N,,,, -NCGC00381208-01,,C=C1C(=O)O[C@@H]2C(OC(=O)/C(C)=C\C)/C(C)=C\C(=O)/C=C(\C)C[C@H](O)[C@@H]12,,,0.0,4.0,0,SCJIZBIZKYTHRQ-UHFFFAOYSA-N,,,, -NCGC00387217-01,,CC[C@@H](N)CNc1ccnc(-c2cc(-c3cnn(C)c3)ccc2O)n1,,,0.0,4.0,0,SCJXQZZYGYLKJG-UHFFFAOYSA-N,,,, -NCGC00023595-03,,CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O,,,0.0,4.0,0,SCMSYZJDIQPSDI-UHFFFAOYSA-N,,,, -NCGC00370773-01,,CCOC(=O)Nc1ccc(NCc2c(C)cc(C)cc2C)cc1N,,-4.6238,27.256,4.0,0,SCOOTUMXCXKEAD-UHFFFAOYSA-N,23.778108,,, -NCGC00381360-01,,CC1=C2CC(=O)C(C)CC/C=C(\C)CC2(O)OC1=O,,,0.0,4.0,0,SCOXWKWLFRIELY-UHFFFAOYSA-N,,,, -NCGC00385190-01,,CC(O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,,,0.0,4.0,0,SCUSKAVTYFDOEU-UHFFFAOYSA-N,,,, -NCGC00386309-05,,CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,,-5.0738,40.948,3.0,0,SDGJBAUIGHSMRI-UHFFFAOYSA-N,8.436791,,, -NCGC00346595-02,,C=C1C(=O)[C@@]23C(CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O,,-4.8738,11.363,4.0,0,SDHTXBWLVGWJFT-UHFFFAOYSA-N,13.371413,,, -NCGC00485836-01,,CC(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O)C(C)C,,,0.0,4.0,0,SDIAHTLXFOCEBF-UHFFFAOYSA-N,,,, -NCGC00386090-01,,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(=N)NC3,,,0.0,4.0,0,SDIGNZADDDFEPI-UHFFFAOYSA-N,,,, -NCGC00169472-02,,O=c1c2ccccc2nc2n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c2ccccc2NC2=C(C(=O)CCC2)C1c1ccccc1Cl,,-4.8738,17.365,4.0,0,SDSNKGKBSHUGSF-UHFFFAOYSA-N,13.371413,,, -NCGC00370827-02,,Nc1nc2c(c(N3CC[C@@H](N)C3)n1)CCCc1ccccc1-2,,-4.5238,-11.641,4.0,0,SDTRYHWIXVHTLM-UHFFFAOYSA-N,29.934865,,, -NCGC00370766-02,,O=C(Nc1ccc([S+](=O)([O-])C(F)(F)F)cc1)C1=CCN(c2ncccc2C(F)(F)F)CC1,,,0.0,4.0,0,SDUAWRFBHRAFBM-UHFFFAOYSA-N,,,, -NCGC00168784-08,,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,,,0.0,4.0,0,SDUQYLNIPVEERB-UHFFFAOYSA-N,,,, -NCGC00163440-02,,C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C/[C@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O,,-4.3738,-8.5,4.0,0,SDZRWUKZFQQKKV-UHFFFAOYSA-N,42.284121,,, -NCGC00380795-01,,C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,,-4.683,-15.475,4.0,0,SEEGHKWOBVVBTQ-UHFFFAOYSA-N,20.749102,,, -NCGC00263237-07,,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1,,,0.0,4.0,0,SEGYOKHGGFKMCX-UHFFFAOYSA-N,,,, -NCGC00168108-05,,CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1,,,0.0,4.0,0,SEKJSSBJKFLZIT-UHFFFAOYSA-N,,,, -NCGC00386329-02,,CCOC(=O)c1cnc2ccc(-c3cncc(N[S+](=O)([O-])c4ccccc4)c3)cn12,,,0.0,4.0,0,SEKOTFCHZNXZMM-UHFFFAOYSA-N,,,, -NCGC00386103-01,,C/C=C/C=C/c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1,,-4.5238,27.0,4.0,0,SEKUOZUOBHHCMJ-UHFFFAOYSA-N,29.934865,,, -NCGC00385233-01,,COc1cc(CC(COC2OC(CO)C(O)C(O)C2O)c2cc(/C=C/CO)cc(OC)c2O)ccc1O,,,0.0,4.0,0,SEOZHEFAHJQWFY-UHFFFAOYSA-N,,,, -NCGC00378788-02,,CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1,,-5.0738,25.552,4.0,0,SEQAMPXQRKYYQF-UHFFFAOYSA-N,8.436791,,, -NCGC00379163-01,,CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1,,-4.4738,14.372,4.0,0,SERHTTSLBVGRBY-UHFFFAOYSA-N,33.587471,,, -NCGC00384881-02,,COC1CC(O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,,-5.2469,24.16,2.4,0,SETOMNSAVMFIPE-UHFFFAOYSA-N,5.664159,,, -NCGC00385865-01,,CC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O,,,0.0,4.0,0,SEYJJRRZTHFAPX-UHFFFAOYSA-N,,,, -NCGC00380647-01,,CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O,,-4.9351,-11.837,4.0,0,SFAOCCXTEHOWEV-UHFFFAOYSA-N,11.612917,,, -NCGC00378959-01,,Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1,,,0.0,4.0,0,SFCBIFOAGRZJNX-UHFFFAOYSA-N,,,, -NCGC00385564-01,,CC(=O)OC/C=C(\C)C(CC1C(C)=C(OC(C)=O)C(=O)C2C(C)(C)C(O)CCC12C)OC(C)=O,,-4.8851,22.204,2.4,0,SFIHBSXWWHQOQQ-UHFFFAOYSA-N,13.029907,,, -NCGC00385742-01,,CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C,,-5.2351,34.745,2.2,1,SFIVNCSFGSWUOR-UHFFFAOYSA-N,5.820246,,, -NCGC00179896-02,,COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,SFLMUHDGSQZDOW-UHFFFAOYSA-N,,,, -NCGC00378865-01,,C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N[S+](C)(=O)[O-])cc5)cc4c32)ccc1C,,-5.3738,17.5,4.0,0,SFMJNHNUOVADRW-UHFFFAOYSA-N,4.228412,,, -NCGC00384621-01,,C=C(C)[C@@]1(O)C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C,,-4.6738,-16.941,4.0,0,SFNQVDIXXKZSCB-UHFFFAOYSA-N,21.192261,,, -NCGC00169655-02,,C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,,-4.8851,-18.367,4.0,0,SFQLDKSMEHBZRN-UHFFFAOYSA-N,13.029907,,, -NCGC00370934-02,,CN(C)CCn1cc([S+](=O)([O-])c2cccc(F)c2)c2cccnc21,,,0.0,4.0,0,SFSFIDVAEMDPIP-UHFFFAOYSA-N,,,, -NCGC00345837-02,,Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(C(C)(C)O)cc2n1,,,0.0,4.0,0,SFWTVVNNVHWDEE-UHFFFAOYSA-N,,,, -NCGC00408862-01,,S=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCCCC1,,,0.0,4.0,0,SFXIAQRTVLSMEJ-UHFFFAOYSA-N,,,, -NCGC00384782-01,,COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,,,0.0,4.0,0,SFZVDNKTWPZIJG-UHFFFAOYSA-N,,,, -NCGC00385952-01,,CC(C)=CCCC1(C)C2CCC1(C)C(O)C2,,-4.4738,-14.764,4.0,0,SGAYOTORECIFCJ-UHFFFAOYSA-N,33.587471,,, -NCGC00380126-01,,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,SGHWOXDXPYEOMN-UHFFFAOYSA-N,,,, -NCGC00159555-06,,O=[S+]([O-])(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,,,0.0,4.0,0,SGIWFELWJPNFDH-UHFFFAOYSA-N,,,, -NCGC00180707-03,,C=C[C@](C)(O)CC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]12C,,-4.7738,13.749,4.0,0,SGKBPTZDIUXCMW-UHFFFAOYSA-N,16.833612,,, -NCGC00169010-02,,O=C1OCc2cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(O)c21,,-4.583,-11.898,4.0,0,SGQJDTLFQCDZGS-UHFFFAOYSA-N,26.121572,,, -NCGC00381152-01,,C=C1C2(C)CC3C4(C)C=CC(=O)OC(C)(C)C4CCC3(C)C1(C(=O)OC)C(=O)C(C)(O)C2=O,,-4.9351,20.5,4.0,0,SGTJQTPUMKGFFZ-UHFFFAOYSA-N,11.612917,,, -NCGC00015595-12,,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,,,0.0,4.0,0,SGUAFYQXFOLMHL-UHFFFAOYSA-N,,,, -NCGC00249416-01,,CC1CC(=O)NN=C1c1ccc(NCC(C)(C)NCC(O)COc2cc(Cl)ccc2C#N)cc1,,-4.4738,20.979,4.0,0,SHAJOALCPZUGLR-UHFFFAOYSA-N,33.587471,,, -NCGC00384885-01,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5CC[C@]43C)[C@@H]2C1,,,0.0,4.0,0,SHDCOAGAKQAHTD-UHFFFAOYSA-N,,,, -NCGC00386142-01,,CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C(=O)O)C(C)(C)CCC1,,-4.6738,43.246,2.2,1,SHGAZHPCJJPHSC-UHFFFAOYSA-N,21.192261,,, -NCGC00370758-10,,O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC1CCN(Cc2ccccc2)CC1,,,0.0,4.0,0,SHHUPGSHGSNPDB-UHFFFAOYSA-N,,,, -NCGC00378890-01,,C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1,,-4.3738,-9.539,4.0,0,SHNBLWMBWXIKMR-UHFFFAOYSA-N,42.284121,,, -NCGC00263193-04,,COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1,,-5.1738,21.0,4.0,0,SHPFDGWALWEPGS-UHFFFAOYSA-N,6.701581,,, -NCGC00371135-01,,COc1ccc(-c2ccccc2)cc1N[S+](=O)([O-])c1cc(Cl)cc(Cl)c1O,,-5.2851,26.0,2.4,0,SIIPNDKXZOTLEA-UHFFFAOYSA-N,5.187299,,, -NCGC00385285-01,,COc1cc(CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,SIMPNXWTAVEOTO-UHFFFAOYSA-N,,,, -NCGC00378601-01,,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1,,,0.0,4.0,0,SIMWTRCFFSTNMG-UHFFFAOYSA-N,,,, -MLS000107042-02,,Cc1ccc(C)c(S(=O)(=O)n2cnc3ccccc32)c1,,,0.0,4.0,0,SIOTUUAAAKIOTD-UHFFFAOYSA-N,,,, -NCGC00385283-01,,C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12,,-5.1351,-12.902,4.0,0,SIOXYUXOHTZOOM-UHFFFAOYSA-N,7.327255,,, -NCGC00485483-01,,CC(C)(C)c1ccc([S+](=O)([O-])Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1,,,0.0,4.0,0,SIPBEROVRHZCCF-UHFFFAOYSA-O,,,, -NCGC00380989-01,,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O,,,0.0,4.0,0,SIROZWFVILRLGG-UHFFFAOYSA-N,,,, -NCGC00485490-01,,COc1ccc(CN2C(=O)C(=O)c3cc([S+](=O)([O-])N4CCC[C@H]4COc4cccnc4)ccc32)cc1,,,0.0,4.0,0,SITQKHGXBYHFFA-UHFFFAOYSA-N,,,, -NCGC00346070-09,,Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21,,,0.0,4.0,0,SIXVRXARNAVBTC-UHFFFAOYSA-N,,,, -NCGC00016373-09,,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,,,0.0,4.0,0,SIYLLGKDQZGJHK-UHFFFAOYSA-N,,,, -NCGC00380682-01,,COc1cc(O)cc(OC2OC(CO)C(O)C(O)C2O)c1,,,0.0,4.0,0,SJBWDSQCMPAGHA-UHFFFAOYSA-N,,,, -NCGC00183682-10,,CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C,,,0.0,4.0,0,SJDDOCKBXFJEJB-UHFFFAOYSA-N,,,, -NCGC00346469-05,,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O,,-4.5238,40.971,3.0,0,SJFBTAPEPRWNKH-UHFFFAOYSA-N,29.934865,,, -NCGC00379121-02,,CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1F,,-4.6238,23.5,4.0,0,SJMMDWXJSSJHOQ-UHFFFAOYSA-N,23.778108,,, -NCGC00385505-01,,COc1c2ccoc2cc2oc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c12,,-4.583,-11.347,4.0,0,SJRACCTZSAUMGO-UHFFFAOYSA-N,26.121572,,, -NCGC00370693-02,,CN(C)c1ccc(C2O[C@@H](c3ccccc3)C[C@H](c3ccccc3)O2)cc1,,,0.0,4.0,0,SJRMPIVJJKXQPC-UHFFFAOYSA-N,,,, -NCGC00387254-02,,CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1,,-5.5238,12.484,4.0,0,SJRVJRYZAQYCEE-UHFFFAOYSA-N,2.993486,,, -NCGC00381455-01,,C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)[C@H](OC)[C@@H](OC(=O)C(C)C)[C@@H]12,,-4.733,18.384,4.0,0,SKCDPGIEMVQDCR-UHFFFAOYSA-N,18.492656,,, -NCGC00408920-01,,CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1,,,0.0,4.0,0,SKDRHRAYBYQVNU-UHFFFAOYSA-N,,,, -NCGC00385280-01,,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,,-4.783,-11.956,4.0,0,SKIWWRXWLIRPOP-UHFFFAOYSA-N,16.481597,,, -NCGC00380968-01,,COc1cc(O)c(C(=O)O)c(CCc2ccccc2)c1,,-4.5738,-18.19,4.0,0,SKLSOJOIYMIFGM-UHFFFAOYSA-N,26.679476,,, -NCGC00385725-01,,C/C1=C\CC(C)(C)/C=C/C/C(C(=O)O)=C/CC1,,,0.0,4.0,0,SKLVDHKDDUKBHT-UHFFFAOYSA-N,,,, -NCGC00386542-01,,CN1CCc2cc(Cl)c(O)cc2[C@@H](c2cccc3c2OCC3)C1,,,0.0,4.0,0,SKMVRXPBCSTNKE-UHFFFAOYSA-N,,,, -NCGC00347822-02,,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,,,0.0,4.0,0,SKNVKBJSSSJNCI-UHFFFAOYSA-N,,,, -NCGC00346708-02,,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2,,,0.0,4.0,0,SKOLRLSBMUGVOY-UHFFFAOYSA-N,,,, -NCGC00385146-01,,CC(C)CC(=O)OC[C@H]1O[C@@](COC(=O)CC(C)C)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C,,,0.0,4.0,0,SKOYDNZXMHBVBB-UHFFFAOYSA-N,,,, -NCGC00371041-02,,c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cc1,,-5.4238,31.288,2.4,0,SKZQZGSPYYHTQG-UHFFFAOYSA-N,3.768576,,, -NCGC00379241-02,,Cc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)ccc1F,,-4.6238,-10.034,4.0,0,SLCFEJAMCRLYRG-UHFFFAOYSA-N,23.778108,,, -NCGC00384581-01,,C=C1C(=O)OC2/C=C(\COC(C)=O)CC/C=C(\C=O)CC(OC(=O)CC(C)C)C12,,,0.0,4.0,0,SLDSEAYVUCFJOD-UHFFFAOYSA-N,,,, -NCGC00347643-02,,C=C(C)[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12,,-4.6851,13.436,4.0,0,SLJTWDNVZKIDAU-UHFFFAOYSA-N,20.651011,,, -NCGC00385744-01,,CC(=O)O[C@@H]1C[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C(C)(C)[C@H]1O,,-5.3851,13.945,4.0,0,SLLMHUNWRZOHCM-UHFFFAOYSA-N,4.120418,,, -NCGC00385932-01,,C1CCN2CC3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,,-4.6738,-11.428,4.0,0,SLRCCWJSBJZJBV-UHFFFAOYSA-N,21.192261,,, -NCGC00016333-05,,COc1ccc2c(OC)c3ccoc3nc2c1OC,,,0.0,4.0,0,SLSIBLKBHNKZTB-UHFFFAOYSA-N,,,, -NCGC00384640-01,,C=C1CC23CC1(O)CCC2C1=CC2OC(=O)C(C)(C2O)C1C3C(=O)O,,-4.833,-13.229,4.0,0,SLSYEBAZQRZQID-UHFFFAOYSA-N,14.689239,,, -NCGC00263694-09,,O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1,,,0.0,4.0,0,SLUINPGXGFUMLL-UHFFFAOYSA-N,,,, -NCGC00380929-01,,CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O,,-4.5238,-16.842,4.0,0,SLVSUVFUFJKMCV-UHFFFAOYSA-N,29.934865,,, -NCGC00169053-03,,C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12,,,0.0,4.0,0,SLWJVQQNDGLXTK-UHFFFAOYSA-N,,,, -NCGC00242489-02,,Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C,,,0.0,4.0,0,SLXTWXQUEZSSTJ-UHFFFAOYSA-N,,,, -NCGC00263113-03,,CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3,,,0.0,4.0,0,SMGACXZFVXKEAX-UHFFFAOYSA-N,,,, -NCGC00344859-04,,CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1,,,0.0,4.0,0,SMJAMOAYGIVKRI-UHFFFAOYSA-N,,,, -NCGC00183860-01,,CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,,,0.0,4.0,0,SMNOERSLNYGGOU-UHFFFAOYSA-N,,,, -NCGC00485585-01,,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(S)O[C@H]2[C@H]1O,,-5.1633,-10.527,4.0,0,SMPNJFHAPJOHPP-UHFFFAOYSA-N,6.865953,,, -NCGC00380868-01,,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCOC(=O)c1cc(O)c(O)c(O)c1,,,0.0,4.0,0,SMTKSCGLXONVGL-UHFFFAOYSA-N,,,, -NCGC00169814-02,,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-4.7351,-21.346,4.0,0,SMUMBCREXHTKFN-UHFFFAOYSA-N,18.405232,,, -NCGC00485976-01,,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,,-5.7738,25.5,1.4,0,SMZYCXAYGPGYRS-UHFFFAOYSA-N,1.683361,,, -NCGC00485134-01,,COc1ccc(CCNCc2ccc(OC)c3ccccc23)cc1,,,0.0,4.0,0,SNBZXHDTILHVJS-UHFFFAOYSA-N,,,, -NCGC00378894-01,,CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1,,-4.9738,-27.221,4.0,0,SNFYYXUGUBUECJ-UHFFFAOYSA-N,10.621291,,, -NCGC00180812-03,,CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)C3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321,,,0.0,4.0,0,SNGHLUWTFLYPMT-UHFFFAOYSA-N,,,, -NCGC00387248-01,,COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1,,,0.0,4.0,0,SNHCRNMVYDHVDT-UHFFFAOYSA-N,,,, -NCGC00386724-03,,COc1c(C)c(C(=O)c2ccc(N)c(C(=O)[O-])c2)n2ccccc12,,,0.0,4.0,0,SNMCWIDCSPHZRD-UHFFFAOYSA-N,,,, -NCGC00015122-14,,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,,,0.0,4.0,0,SNPPWIUOZRMYNY-UHFFFAOYSA-N,,,, -NCGC00388308-02,,O=C(Nc1ccccc1)N1CCN(Cc2ccc3ccccc3n2)CC1,,,0.0,4.0,0,SNTCRRMCALVGNL-UHFFFAOYSA-N,,,, -NCGC00386641-01,,Cc1onc(-c2c(Cl)cccc2Cl)c1CC(=O)NCc1ccc(OCC(F)(F)F)nc1,,-4.6738,30.833,2.4,0,SOEIDCOJJGHLKZ-UHFFFAOYSA-N,21.192261,,, -NCGC00380434-01,,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,,-4.7351,-16.27,4.0,0,SOLWETWNPWWTPC-UHFFFAOYSA-N,18.405232,,, -NCGC00385723-01,,C=C1C(=O)OC2/C=C(\C)CC/C=C(\C(=O)O)CC/C=C(\C)CCC12,,,0.0,4.0,0,SORYERHBQFTRIK-UHFFFAOYSA-N,,,, -NCGC00380965-01,,C=CC1(C)C=C2C(=O)OC(=O)C3=C(CCCC3(C)C)C2(O)CC1,,,0.0,4.0,0,SPAOQMDWHWSIOV-UHFFFAOYSA-N,,,, -NCGC00386839-01,,CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2,,,0.0,4.0,0,SPCVDRWAFFUROT-UHFFFAOYSA-N,,,, -NCGC00249390-05,,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,,-5.4238,14.5,4.0,0,SPMVMDHWKHCIDT-UHFFFAOYSA-N,3.768576,,, -NCGC00384920-01,,COC1C(O)C(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O,,-5.1507,15.43,4.0,0,SPNFRQDQOJKTSQ-UHFFFAOYSA-N,7.068747,,, -NCGC00384709-01,,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,,-4.9007,22.352,4.0,0,SPPYHEUQJYKKII-UHFFFAOYSA-N,12.570207,,, -NCGC00485430-01,,N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1,,-4.9238,12.5,4.0,0,SQFDBQCBXUWICP-UHFFFAOYSA-N,11.917284,,, -NCGC00386140-01,NCGC00384675-01,C[C@@H]1C(=O)O[C@H]2[C@@H](O)C34[C@H]5C[C@@H](C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O,C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@H]5C[C@@H](C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O,,0.0,4.0,0,SQOJOAFXDQDRGF-UHFFFAOYSA-N,,,, -NCGC00386072-01,,CC1=C(CO)C2(C)CCCC(C)(C)C2C(O)C1O,,-4.4738,16.5,4.0,0,SQUSSQHYJYXURV-UHFFFAOYSA-N,33.587471,,, -NCGC00387035-01,,C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N,,,0.0,4.0,0,SRBJWIBAMIKCMV-UHFFFAOYSA-N,,,, -NCGC00186009-04,,O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1,,,0.0,4.0,0,SRLVNYDXMUGOFI-UHFFFAOYSA-N,,,, -NCGC00385253-01,,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,,-4.8351,26.675,2.4,0,SRPHMISUTWFFKJ-UHFFFAOYSA-N,14.619796,,, -NCGC00485267-01,,C=C1C(=O)O[C@H](CCC)[C@H]1C(=O)O,,,0.0,4.0,0,SRQUTZJZABSZRQ-UHFFFAOYSA-N,,,, -NCGC00345491-06,,CCCc1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1,,,0.0,4.0,0,SRQYLNYQAPCPIR-UHFFFAOYSA-N,,,, -NCGC00169089-04,,CC[C@H](C)/C=C(C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O,,-4.783,14.989,4.0,0,SRUILBLGVMJFPG-UHFFFAOYSA-N,16.481597,,, -NCGC00167328-03,,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,,,0.0,4.0,0,SRVFFFJZQVENJC-UHFFFAOYSA-N,,,, -NCGC00387222-01,,CN([C@H]1c2cc(OCCCC(F)(F)F)ccc2OC(C)(C)[C@@H]1O)[S+](C)(=O)[O-],,-4.5738,21.611,4.0,0,SRZRLJWUQFIZRH-UHFFFAOYSA-N,26.679476,,, -NCGC00380527-01,,CC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)C=C(C)C(=O)CC12C,,,0.0,4.0,0,SSFXFPCIUUFGJD-UHFFFAOYSA-N,,,, -NCGC00183677-04,,COc1cc(O)c2c(c1)C1OC1C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O,,-4.6238,19.918,4.0,0,SSNQAUBBJYCSMY-UHFFFAOYSA-N,23.778108,,, -NCGC00378871-01,,O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1,,,0.0,4.0,0,SSRDSYXGYPJKRR-UHFFFAOYSA-N,,,, -NCGC00386845-01,,O=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc4)nn3)cc2)c1,,-5.5738,13.231,4.0,0,SSSCOJOXPDDHOO-UHFFFAOYSA-N,2.667948,,, -NCGC00386015-01,,CC(=O)O[C@@](C)(C(=O)/C=C/C(C)(C)O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,,-5.0351,44.459,2.2,1,SSUMVVHRTRQNRG-UHFFFAOYSA-N,9.224468,,, -NCGC00385405-01,,CC/C=C/C=C/C1(C)OC(OC)=C(C(=O)C2C(C)C(=O)c3cc(OC)c(O)c(O)c3C2(C)O)C1=O,,-5.3851,16.5,4.0,0,SSYUWECTPJGUGD-UHFFFAOYSA-N,4.120418,,, -NCGC00387452-01,,CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1,,-5.0238,24.013,2.4,0,SSZHESNDOMBSRV-UHFFFAOYSA-N,9.466235,,, -NCGC00370695-04,,CC(C)NC(=O)c1ccc(C#Cc2ccncc2)cn1,,,0.0,4.0,0,STAFRSGTRKNXHF-UHFFFAOYSA-N,,,, -NCGC00347702-02,,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,,-4.9007,-14.199,4.0,0,STKUCSFEBXPTAY-UHFFFAOYSA-N,12.570207,,, -NCGC00380512-01,,C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O,,,0.0,4.0,0,STOYMKJWHHPSDH-UHFFFAOYSA-N,,,, -NCGC00380161-01,,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,,-4.9851,-11.917,4.0,0,STSLPRRNSYCFTQ-UHFFFAOYSA-N,10.350023,,, -NCGC00386248-01,,C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,,-4.9738,31.801,2.2,1,STZYTFJPGGDRJD-UHFFFAOYSA-N,10.621291,,, -NCGC00179861-02,,CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](O)C1,,-4.4238,-15.397,4.0,0,SUAPQGLGNKUSLY-UHFFFAOYSA-N,37.685762,,, -NCGC00381744-09,NCGC00189075-02,O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,O=C(NOCC(O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,,0.0,4.0,0,SUDAHWBOROXANE-UHFFFAOYSA-N,,,, -NCGC00381334-01,,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,SUEAHVAYPMIWAF-UHFFFAOYSA-N,,,, -NCGC00386662-01,,Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1,,-4.5238,-13.403,4.0,0,SUGVYNSRNKFXQM-UHFFFAOYSA-N,29.934865,,, -NCGC00371072-06,,CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21,,,0.0,4.0,0,SUPVGFZUWFMATN-UHFFFAOYSA-N,,,, -NCGC00485899-01,,CN(C)c1ccc(NC(=O)N[S+](=O)([O-])c2ccc(Cl)cc2)cc1,,-5.4738,77.973,1.1,1,SUQZXLUIKZXADU-UHFFFAOYSA-N,3.358747,,, -NCGC00387493-01,,FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12,,,0.0,4.0,0,SUUMKHOVGVYGOP-UHFFFAOYSA-N,,,, -NCGC00385332-01,,C=C[C@](C)(CC/C=C(\C)C(=O)O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O,,-4.583,35.952,3.0,0,SUXYTSNUWGRMRJ-UHFFFAOYSA-N,26.121572,,, -NCGC00182982-01,,CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1,,,0.0,4.0,0,SVCQBXMFONNZHX-UHFFFAOYSA-N,,,, -NCGC00379102-02,,COc1ccc(-c2cnc(-c3cccc4c3-c3ccccc3C4=O)o2)cc1,,,0.0,4.0,0,SVICLWPFAQYZLX-UHFFFAOYSA-N,,,, -NCGC00385647-01,,C=C(C(=O)O)C1CCC2(C)CCC(O)C(C)(O)C2C1,,-4.5738,-14.811,4.0,0,SVUDFAVZLCGQAU-UHFFFAOYSA-N,26.679476,,, -NCGC00095249-04,,CC(=O)c1cc2c(cc1O)OC(C)(C)C=C2,,-5.0738,15.805,4.0,0,SVUVYHFYZBCYRF-UHFFFAOYSA-N,8.436791,,, -NCGC00351473-01,,NC(=O)c1cccc(-c2cc(O)cc(OC(=O)NC3CCCCC3)c2)c1,,-4.7351,11.22,4.0,0,SVYQXUKEUSEONO-UHFFFAOYSA-N,18.405232,,, -NCGC00386817-01,,C[S+](=O)([O-])N(CC(=O)NCC1CC1)c1cc(C(F)(F)F)ccc1Cl,,,0.0,4.0,0,SWDFZDHXQCXDGL-UHFFFAOYSA-N,,,, -NCGC00378708-04,,COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC,,,0.0,4.0,0,SWEOAXMICIJCQC-UHFFFAOYSA-N,,,, -NCGC00340210-02,,CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)CC)C2,,,0.0,4.0,0,SWIBDWBSJSJQHL-UHFFFAOYSA-N,,,, -NCGC00386595-01,,C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,,-5.3738,27.243,2.4,0,SWIVJTVGOIXUKC-UHFFFAOYSA-N,4.228412,,, -NCGC00168901-04,,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1,,-4.733,31.213,2.4,0,SWJLTKXURNHVHE-UHFFFAOYSA-N,18.492656,,, -NCGC00385331-01,,CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O,,-4.9007,27.173,2.4,0,SWJOMZRFHWDJCX-UHFFFAOYSA-N,12.570207,,, -NCGC00386077-01,,CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](CC(C)C)C(=O)N1C,,,0.0,4.0,0,SWNBFQKIMCBNRL-UHFFFAOYSA-N,,,, -NCGC00385289-01,,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O,,-4.783,92.018,2.1,1,SWVDNEGGBBYXGS-UHFFFAOYSA-N,16.481597,,, -NCGC00370923-11,,CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1,,-5.6738,89.807,1.1,1,SWWVFYHSSOWZMF-UHFFFAOYSA-N,2.119226,,, -NCGC00169491-03,,CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-5.0351,-19.768,4.0,0,SWYRVCGNMNAFEK-UHFFFAOYSA-N,9.224468,,, -NCGC00168940-03,,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O,,-4.8851,-21.914,4.0,0,SXGSYHDLSPXCMU-UHFFFAOYSA-N,13.029907,,, -NCGC00386988-01,,CCNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1,,,0.0,4.0,0,SXMBKHYDZOCBMT-UHFFFAOYSA-N,,,, -NCGC00385906-01,,CC1=CC(=O)C2C(C)(C)CCCC2(C)C12CCC1(COC(=O)C1)O2,,-4.733,-15.94,4.0,0,SXOVHHHRXOYVGV-UHFFFAOYSA-N,18.492656,,, -NCGC00386412-04,,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,,,0.0,4.0,0,SXWMIXPJPNCXQQ-UHFFFAOYSA-N,,,, -NCGC00385527-01,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,,-5.5475,30.0,3.0,0,SXWOFRLEPIYRBS-UHFFFAOYSA-N,2.83497,,, -NCGC00389836-01,,CN[C@@H]1CCC2Nc3ccc(C(N)=O)cc3C2C1,,,0.0,4.0,0,SXXGWGNELXGULR-UHFFFAOYSA-N,,,, -NCGC00386152-01,NCGC00485106-01,CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3,CO[C@H]1O[C@@H]2O[C@@]3(C)CCC4[C@H](C)CCC([C@H]1C)[C@]42OO3,,5.414,4.0,0,SXYIRMFQILZOAM-UHFFFAOYSA-N,33.587471,,, -NCGC00387465-01,,CC[C@@H](c1ccc(F)c(F)c1)n1c(C(=O)OC)c(-c2ccno2)[nH]c1=S,,,0.0,4.0,0,SYARXICKXVXWNA-UHFFFAOYSA-N,,,, -NCGC00387206-01,,O=C1N=C(Nc2ccccc2F)S/C1=C\c1ccc(C(=O)O)cc1,,,0.0,4.0,0,SYCKPHBALHXMIR-UHFFFAOYSA-N,,,, -NCGC00386289-03,,O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O,,,0.0,4.0,0,SYNDQCRDGGCQRZ-UHFFFAOYSA-N,,,, -NCGC00386200-01,,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,,,0.0,4.0,0,SYOKIDBDQMKNDQ-UHFFFAOYSA-N,,,, -NCGC00351476-01,,CCc1nnc(N[S+](=O)([O-])c2ccc(NC(=S)NC(=O)/C=C/c3ccc(F)cc3)cc2)s1,,-5.4238,26.595,2.4,0,SYSMVOANBVDZNG-UHFFFAOYSA-N,3.768576,,, -NCGC00389377-01,,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OCC2CNCCO2)cn1,,,0.0,4.0,0,SYYBDNPGDKKJDU-UHFFFAOYSA-N,,,, -NCGC00263170-06,,CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1,,-5.5238,12.476,4.0,0,SZBGQDXLNMELTB-UHFFFAOYSA-N,2.993486,,, -NCGC00380763-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,SZHUMUJGHFQABW-UHFFFAOYSA-N,,,, -NCGC00380700-01,,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C,,-5.0351,-14.531,4.0,0,SZIDPCXTWHHMAY-UHFFFAOYSA-N,9.224468,,, -NCGC00380086-01,,C/C=C/C=C/C=C/C(=O)OC1C=C2C(O)OC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12,,-5.4851,9.403,4.0,0,SZNYTCZAXYAIIP-UHFFFAOYSA-N,3.272965,,, -NCGC00014702-17,,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,,,0.0,4.0,0,SZRPDCCEHVWOJX-UHFFFAOYSA-N,,,, -NCGC00380263-01,,C/C=C(/C)C(=O)OC1C2OC2C2(CO2)C2C3OC(=O)C(C)C3CCC12C,,,0.0,4.0,0,SZSNPNCTSHASFJ-UHFFFAOYSA-N,,,, -NCGC00386109-01,,COc1cccc(C)c1C(=O)O[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3CCC[C@H]4[C@H]3C=C[C@@H]3CCCC/C=C/[C@H]5C=C(C(=O)O)[C@@H](C)C[C@@]56OC(=O)C(=C6O)OC(=O)[C@@]34C)O[C@@H]2C)O[C@H](C)[C@H]1O,,-5.7469,13.794,4.0,0,SZZGAEFBKISDBK-UHFFFAOYSA-N,1.791164,,, -NCGC00015643-13,,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,,,0.0,4.0,0,TTWJBBZEZQICBI-UHFFFAOYSA-N,,,, -NCGC00386836-01,,CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)c1cccc(C)c1S2,,,0.0,4.0,0,TUAFUWGZCFIOSV-UHFFFAOYSA-N,,,, -NCGC00386899-01,,O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCC2)C1,,-5.5238,23.263,1.4,0,TUGWBCJDBJHRHT-UHFFFAOYSA-N,2.993486,,, -NCGC00347853-02,,C=CC1(C)CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1OC(C)=O,,,0.0,4.0,0,TUKYTUMQZQFKNX-UHFFFAOYSA-N,,,, -NCGC00168805-03,,CC1=CCC[C@@H]2[C@](CCc3ccoc3)(C(=O)O)[C@H](C)CC[C@@]12C,,,0.0,4.0,0,TUMLDZXQVLUMQL-UHFFFAOYSA-N,,,, -NCGC00408863-01,,CCC1(O)CC2c3cc(OC)c(OC)cc3CCN2CC1CC(C)C,,-4.8738,19.5,4.0,0,TUNMGCULOKMBNJ-UHFFFAOYSA-N,13.371413,,, -NCGC00263017-01,,COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC,,-5.4738,27.243,1.4,0,TUOZJWZCVIRDKO-UHFFFAOYSA-N,3.358747,,, -NCGC00379202-06,,O=C(Nc1ccccc1C(=O)NC1CCCCNC1=O)c1cc2ccccc2s1,,,0.0,4.0,0,TUSCYCAIGRVBMD-UHFFFAOYSA-N,,,, -NCGC00381379-01,,CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C,,-4.5238,-19.842,4.0,0,TVDMUSYVWJLIDK-UHFFFAOYSA-N,29.934865,,, -NCGC00385046-01,,C=CC1(C)CC=C2C(CCC3C(C)(C(=O)O)CCCC23C)C1,,-4.3738,-12.208,4.0,0,TVHDZSRRHQKNEZ-UHFFFAOYSA-N,42.284121,,, -NCGC00384937-01,,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13,,,0.0,4.0,0,TVMUTJRGKLRTET-UHFFFAOYSA-N,,,, -NCGC00387865-03,,COc1cc(C(=O)O)ccc1NC(=O)C1NC(CC(C)(C)C)C(C#N)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F,,,0.0,4.0,0,TVTXCJFHQKSQQM-UHFFFAOYSA-N,,,, -NCGC00485583-01,,CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@H](C=O)CC(=O)O,,,0.0,4.0,0,TVTYMGFOGZRIHG-UHFFFAOYSA-N,,,, -NCGC00169326-03,,CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2,,,0.0,4.0,0,TVZHDVCTOCZDNE-UHFFFAOYSA-N,,,, -NCGC00381362-01,,COC(=O)CC1OC(C)C2=C(O)c3c(O)cccc3C(=O)C23OC13,,-5.733,57.063,1.2,1,TWAQRFGXDYPLFN-UHFFFAOYSA-N,1.849266,,, -NCGC00402232-02,,COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1,,,0.0,4.0,0,TWCRHJLMMAYSTE-UHFFFAOYSA-N,,,, -NCGC00180312-03,,CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)[C@@]12O[C@H]2c1ccccc1,,,0.0,4.0,0,TWDKBDSVUUKABK-UHFFFAOYSA-N,,,, -NCGC00386078-01,,CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C,,-5.8507,13.0,4.0,0,TWHBYJSVDCWICV-UHFFFAOYSA-N,1.4104,,, -NCGC00347285-06,,COCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1,,-4.9738,15.39,4.0,0,TWJGQZBSEMDPQP-UHFFFAOYSA-N,10.621291,,, -NCGC00483168-01,,O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1,,,0.0,4.0,0,TWKYXZSXXXKKJU-UHFFFAOYSA-N,,,, -NCGC00371149-01,,NCC(CNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)C(=O)c1cccs1,,,0.0,4.0,0,TWLYYOIJHPCNEO-UHFFFAOYSA-N,,,, -NCGC00346697-05,,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F,,,0.0,4.0,0,TWQYWUXBZHPIIV-UHFFFAOYSA-N,,,, -NCGC00390637-02,,COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC,,-5.5238,14.242,4.0,0,TWYCZJMOEMMCGC-UHFFFAOYSA-N,2.993486,,, -NCGC00379254-03,,COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)n1,,-4.3738,-23.674,4.0,0,TXDIRJCYNAWBOS-UHFFFAOYSA-N,42.284121,,, -NCGC00384480-02,,CC1CCCC(O)CC(=O)Cc2cc(O)cc(O)c2C(=O)O1,,,0.0,4.0,0,TXFYYWHRTDECTR-UHFFFAOYSA-N,,,, -NCGC00389743-01,,NC(=O)c1cnc(N[C@@H]2CCCC[C@H]2N)nc1Nc1cccc(-n2nccn2)c1,,-4.4238,28.296,2.4,0,TXGKRVFSSHPBAJ-UHFFFAOYSA-N,37.685762,,, -NCGC00385577-02,,CC(C)=C1CC2C(CCC2(C)O)C(C)(O)CC1=O,,-4.6738,-12.071,4.0,0,TXIKNNOOLCGADE-UHFFFAOYSA-N,21.192261,,, -NCGC00386885-01,,CCCn1ncc(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c1C,,-4.8238,10.877,4.0,0,TXMPMEQLXDHGQS-UHFFFAOYSA-N,15.002972,,, -NCGC00380593-01,,C/C=C/C=C/C(=O)OC1CC/C=C/C(O)C(O)C(CCC)OC1=O,,,0.0,4.0,0,TXPRZPDVUZCNLB-UHFFFAOYSA-N,,,, -NCGC00344624-13,,COc1ccccc1[S+](=O)([O-])Nc1ccc2c(c1)CN(C)C(=O)N2,,,0.0,4.0,0,TXZPMHLMPKIUGK-UHFFFAOYSA-N,,,, -NCGC00347528-02,,CC(C)CC(=O)c1c(O)cc2c(c1O)C(CC(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O,,-4.8851,51.032,2.2,1,TYDBFNAOFZIICW-UHFFFAOYSA-N,13.029907,,, -NCGC00380311-01,,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,,,0.0,4.0,0,TYOGSRFPSVCJQL-UHFFFAOYSA-N,,,, -NCGC00386411-02,,Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12,,,0.0,4.0,0,TYTGOXSAAQWLPJ-UHFFFAOYSA-N,,,, -NCGC00380768-01,,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1,,-4.783,29.26,2.4,0,TYTKCJXGLSJWJW-UHFFFAOYSA-N,16.481597,,, -NCGC00380339-01,,C/C(=C\C(=O)C[C@]12C(=O)O[C@]3(C)CC[C@H]1C[C@H]23)C(N)=O,,-4.6238,43.287,3.0,0,TYVDSDRHCMXTGB-UHFFFAOYSA-N,23.778108,,, -NCGC00347641-02,,C[C@H]1[C@@H](O)[C@H](O)C2[C@]3(C)C([C@@H](O)[C@H]4OC(=O)[C@@H]1[C@@]24C)[C@](C)(O)C=C[C@H]3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.6851,-12.164,4.0,0,TYXFVKGQQWDJKA-UHFFFAOYSA-N,20.651011,,, -NCGC00263531-10,,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,,,0.0,4.0,0,TYZROVQLWOKYKF-UHFFFAOYSA-N,,,, -NCGC00386637-01,,COc1cccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1,,,0.0,4.0,0,TZGJSWWPNARXQC-UHFFFAOYSA-N,,,, -NCGC00179900-02,,CC1=C(CO)CC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)OC1=O,,-5.7507,13.086,4.0,0,TZLCZBLLJUXBSB-UHFFFAOYSA-N,1.775589,,, -NCGC00380379-01,,C=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O,,-4.8851,29.249,2.4,0,TZPGGHIYBMWPBI-UHFFFAOYSA-N,13.029907,,, -NCGC00378576-02,,CCC(=O)N[S+](=O)([O-])c1ccc(-c2c(-c3ccccc3)noc2C)cc1,,,0.0,4.0,0,TZRHLKRLEZJVIJ-UHFFFAOYSA-N,,,, -NCGC00402292-03,,O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1,,-4.5238,18.598,4.0,0,TZTPJJNNACUQQR-UHFFFAOYSA-N,29.934865,,, -NCGC00183835-01,,CCOC(=O)NC(C)(C)Cc1ccc(Cl)cc1,,,0.0,4.0,0,TZWKUQDQKPYNLL-UHFFFAOYSA-N,,,, -NCGC00263020-01,,Cc1ccc(C(N)=O)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1,,,0.0,4.0,0,TZZISDZOBASIEO-UHFFFAOYSA-N,,,, -NCGC00380573-01,,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4ccoc4)CC4OC43C12C,,-5.1007,17.0,4.0,0,UABRYEZSGXDDDK-UHFFFAOYSA-N,7.931265,,, -NCGC00380155-01,,CC1=CC2(O)/C=C/C(C)(O)CC(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,,-4.8351,15.974,4.0,0,UACMAGSKOROYGI-UHFFFAOYSA-N,14.619796,,, -NCGC00378707-01,,Cc1cc2c(N3CCCC3)nc(N3CCCC3)nc2n1C,,-6.0738,85.312,1.1,1,UADIKEUOAMACNA-UHFFFAOYSA-N,0.843679,,, -NCGC00250374-02,,CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1,,-4.5738,28.377,2.4,0,UAWXGRJVZSAUSZ-UHFFFAOYSA-N,26.679476,,, -NCGC00387470-01,,CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1,,,0.0,4.0,0,UBDCHKXSBGAGNJ-UHFFFAOYSA-N,,,, -NCGC00402348-02,,COc1cc2ncnc(N3CCC(Oc4cnc5ccccc5n4)C3)c2cc1OC,,-5.3738,7.64,4.0,0,UBIIFKJMNRPNMT-UHFFFAOYSA-N,4.228412,,, -NCGC00380778-01,,CC(O)C1NC(=O)C2CCCN2C1=O,,-4.45,-14.3,4.0,0,UBLWFFBGMBRBMC-UHFFFAOYSA-N,35.481339,,, -NCGC00241107-05,,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,,,0.0,4.0,0,UBPYILGKFZZVDX-UHFFFAOYSA-N,,,, -NCGC00014925-10,,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,,,0.0,4.0,0,UCFGDBYHRUNTLO-UHFFFAOYSA-N,,,, -NCGC00378929-01,,COc1cc(Nc2nc3c(s2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1,,,0.0,4.0,0,UCGDOBMXNQTSSO-UHFFFAOYSA-N,,,, -NCGC00351780-04,,COC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1,,,0.0,4.0,0,UCGWYCMPZXDHNR-UHFFFAOYSA-N,,,, -NCGC00164568-11,,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,,-5.5738,19.36,4.0,0,UCHDWCPVSPXUMX-UHFFFAOYSA-N,2.667948,,, -NCGC00159339-03,,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O,,,0.0,4.0,0,UCSJYZPVAKXKNQ-UHFFFAOYSA-N,,,, -NCGC00347491-02,,C=C1[C@@H](O)[C@]2(O)OC[C@]34C2[C@]2(C)C(C[C@H]3OC(=O)[C@H](O)[C@@]14O)C(C)=CC(=O)[C@H]2O,,-4.9351,-14.922,4.0,0,UCUWZJWAQQRCOR-UHFFFAOYSA-N,11.612917,,, -NCGC00169621-02,,COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)[C@@H]1O,,-4.6738,-11.377,4.0,0,UDDKTZFKFIZQAW-UHFFFAOYSA-N,21.192261,,, -NCGC00164587-04,,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CN)OC[C@]1(C)O,,,0.0,4.0,0,UDIIBEDMEYAVNG-UHFFFAOYSA-N,,,, -NCGC00378655-01,,CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(OC)cc2)CC1,,,0.0,4.0,0,UDLSEQDYARNKTL-UHFFFAOYSA-N,,,, -NCGC00380744-01,,CC(C)=CCc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,,,0.0,4.0,0,UEAATLOMPYZOFF-UHFFFAOYSA-N,,,, -NCGC00386287-06,,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1,,,0.0,4.0,0,UEADAWQSJOWXBK-UHFFFAOYSA-N,,,, -NCGC00263114-02,,COc1ccc2c(c1)CC[C@@H](CN(C)CC(=O)O)[C@H]2c1ccccc1,,-4.4738,19.089,4.0,0,UEBBYLJZCHTLEG-UHFFFAOYSA-N,33.587471,,, -NCGC00385032-01,,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]12C,,,0.0,4.0,0,UEBIBJSWHIZNCA-UHFFFAOYSA-N,,,, -NCGC00263127-03,,CC(C)[C@H](C[S+](=O)([O-])c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O,,-4.6738,11.804,4.0,0,UELNISCINDEYPN-UHFFFAOYSA-N,21.192261,,, -NCGC00483115-01,,COc1cc(C#N)ccc1[S+](=O)([O-])Nc1ccc2c(c1)cc(C)c(=O)n2C,,-4.4238,28.0,3.0,0,UEMQPCYDWCSVCU-UHFFFAOYSA-N,37.685762,,, -NCGC00386481-01,,O=C(NCCN1CCN(c2cccc3ccc(O)cc23)CC1)c1ccc(F)cc1,,-4.4738,17.289,4.0,0,UENYRBDWSVISMK-UHFFFAOYSA-N,33.587471,,, -NCGC00380522-01,,CC(C)C1(O)C=C2C(=O)CC3C(C)(C(=O)O)CCCC3(C)C2CC1,,-4.733,-14.243,4.0,0,UFEHYRPBLFGEJW-UHFFFAOYSA-N,18.492656,,, -NCGC00346510-04,,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1,,-5.0738,14.761,4.0,0,UFICVEHDQUKCEA-UHFFFAOYSA-N,8.436791,,, -NCGC00387850-02,,CNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1,,-5.4738,14.5,4.0,0,UFPFGVNKHCLJJO-UHFFFAOYSA-N,3.358747,,, -NCGC00346550-05,,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1,,-5.3738,17.493,4.0,0,UFSKUSARDNFIRC-UHFFFAOYSA-N,4.228412,,, -NCGC00386379-01,,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1,,,0.0,4.0,0,UFUVLHLTWXBHGZ-UHFFFAOYSA-N,,,, -NCGC00386536-01,,COc1cc2c(cc1OC)C1=NCCN1C(NC(=O)c1cccnc1)=N2,,,0.0,4.0,0,UFZHZUCJLDSWSY-UHFFFAOYSA-N,,,, -NCGC00096119-03,,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,,,0.0,4.0,0,UGQMRVRMYYASKQ-UHFFFAOYSA-N,,,, -NCGC00484059-01,,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O,,,0.0,4.0,0,UGVIXKXYLBAZND-UHFFFAOYSA-N,,,, -NCGC00384843-01,,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CC(O)C3(C)C1C2)OC4(C)C,,-4.9351,30.511,3.0,0,UHBMKIHOBUKYRH-UHFFFAOYSA-N,11.612917,,, -NCGC00379135-01,,On1ncc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1,,,0.0,4.0,0,UHEYIOPHTBWBQN-UHFFFAOYSA-N,,,, -NCGC00385412-01,,CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2,,,0.0,4.0,0,UHHVHDDICOEBTQ-UHFFFAOYSA-N,,,, -NCGC00379175-01,,Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2Cc2cccc(-c3ccccc3)c2)c1,,,0.0,4.0,0,UHIZYQVRKSWIFO-UHFFFAOYSA-N,,,, -NCGC00386089-01,,CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C4OC4C(=O)C3(C)C1C2,,-4.583,38.637,3.0,0,UHNRJNAOOCIDDJ-UHFFFAOYSA-N,26.121572,,, -NCGC00182999-01,,CO[C@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@H]21,,-4.4738,18.0,4.0,0,UHRBTBZOWWGKMK-UHFFFAOYSA-N,33.587471,,, -NCGC00167513-09,,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,,-5.0238,29.838,2.4,0,UHTHHESEBZOYNR-UHFFFAOYSA-N,9.466235,,, -NCGC00181914-01,,C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC,,,0.0,4.0,0,UHWFVIPXDFZTFA-UHFFFAOYSA-N,,,, -NCGC00180415-03,NCGC00347586-02,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2[C@]1(C)O,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,,-1.866,4.0,0,UIEGOKVPCRANSU-UHFFFAOYSA-N,13.029907, 18.405232,, -NCGC00485222-01,,CCCCCCC1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C,,-5.5238,22.5,1.4,0,UIFFUZWRFRDZJC-UHFFFAOYSA-N,2.993486,,, -NCGC00485420-01,,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,,-4.5238,42.632,3.0,0,UIOFUWFRIANQPC-UHFFFAOYSA-N,29.934865,,, -NCGC00387243-01,,Cc1oc2ccccc2c1CNC(=O)NCc1cccs1,,,0.0,4.0,0,UITFWLJMEZPXOF-UHFFFAOYSA-N,,,, -NCGC00370767-01,,O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12,,-4.8238,16.269,4.0,0,UIVOZBSCHXCGPS-UHFFFAOYSA-N,15.002972,,, -NCGC00379178-01,,CN(C)CCOc1cc(N[S+](=O)([O-])c2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1Cl,,,0.0,4.0,0,UIZHOFJFIOCYLH-UHFFFAOYSA-N,,,, -NCGC00386928-01,,Cc1cc(N2CCN(C(=O)Oc3ccc(-c4ccccc4)cn3)CC2)c2ccccc2n1,,,0.0,4.0,0,UJAPZGDOBGLQJC-UHFFFAOYSA-N,,,, -NCGC00346680-05,,O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1,,-5.3738,13.364,4.0,0,UJEAABFSXKCSGI-UHFFFAOYSA-N,4.228412,,, -NCGC00385928-01,,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,,-4.733,30.231,2.4,0,UJFQJDAESQJXTG-UHFFFAOYSA-N,18.492656,,, -NCGC00371131-09,,Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc([S+](C)(=O)[O-])cc1,,,0.0,4.0,0,UJGTUKMAJVCBIS-UHFFFAOYSA-N,,,, -NCGC00370951-06,,CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1,,,0.0,4.0,0,UJHBVMHOBZBWMX-UHFFFAOYSA-N,,,, -NCGC00385495-01,,COc1cc2c(c(OC)c1O)C(c1ccc(O)cc1)C1C(=O)OC3C(COC(=O)C1=C2)OC(CO)(OC1OC(COC(=O)/C=C/c2ccc(OC4OC(C)C(O)C(O)C4O)cc2)C(O)C(O)C1O)C3O,,,0.0,4.0,0,UJQFPCFWOKPURJ-UHFFFAOYSA-N,,,, -NCGC00385151-01,,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,,-6.0975,14.15,4.0,0,UJWCQKVQESVVNY-UHFFFAOYSA-N,0.799003,,, -NCGC00378780-02,,O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1,,-4.9238,19.773,4.0,0,UKBGBACORPRCGG-UHFFFAOYSA-N,11.917284,,, -NCGC00386903-01,,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)CCC2,,,0.0,4.0,0,UKEAGBNVKRIELQ-UHFFFAOYSA-N,,,, -NCGC00389211-01,,Nc1ncnc2c1ncn2[C@H]1CCCO1,,,0.0,4.0,0,UKHMZCMKHPHFOT-UHFFFAOYSA-N,,,, -NCGC00385979-01,,CC(C)=CCC(O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,,-4.9007,29.21,2.4,0,UKJMISFXPQGTPF-UHFFFAOYSA-N,12.570207,,, -NCGC00378709-01,,Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1,,-4.5238,48.864,3.0,0,UKOCGOXTVCIACM-UHFFFAOYSA-N,29.934865,,, -NCGC00387026-01,,NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1,,,0.0,4.0,0,UKOHFWNBTUJMMN-UHFFFAOYSA-N,,,, -NCGC00380542-01,,CCC(C)(O)C(O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,,-4.9351,-18.645,4.0,0,UKSHFSUBKYPKMO-UHFFFAOYSA-N,11.612917,,, -NCGC00385597-01,,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,,-5.1507,36.568,3.0,0,UKUDXSDOMXVGOK-UHFFFAOYSA-N,7.068747,,, -NCGC00186465-08,,NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,,-5.3238,10.5,4.0,0,ULDXWLCXEDXJGE-UHFFFAOYSA-N,4.744356,,, -NCGC00347947-06,,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1,,,0.0,4.0,0,ULFUJLFTRWWLPO-UHFFFAOYSA-N,,,, -NCGC00386178-01,,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,-4.9351,12.055,4.0,0,ULGZDMOVFRHVEP-UHFFFAOYSA-N,11.612917,,, -NCGC00351480-11,,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C,,-5.6238,40.578,2.2,1,ULNXAWLQFZMIHX-UHFFFAOYSA-N,2.377811,,, -NCGC00371070-01,,COc1cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)ccc1OCc1ccccc1,,,0.0,4.0,0,ULOKADSYVZOTTL-UHFFFAOYSA-N,,,, -NCGC00380770-01,NCGC00169855-03,COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO,COc1cc(O)cc(C)c1C(=O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1OC(C)=O,,-15.624,4.0,0,ULPUBSPPYRXUOZ-UHFFFAOYSA-N,9.224468, 20.651011,, -NCGC00390642-01,,CC(C)[S+](=O)([O-])NC[C@H](C)c1ccc(-c2ccc(CCN[S+](C)(=O)[O-])cc2)cc1,,,0.0,4.0,0,ULRDYYKSPCRXAJ-UHFFFAOYSA-N,,,, -NCGC00390616-01,,C[C@@H](NC(=O)[C@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,,-5.3738,26.968,1.2,1,ULSSJYNJIZWPSB-UHFFFAOYSA-N,4.228412,,, -NCGC00484070-01,,CCOC(=O)c1csc(Nc2ccc(Cl)cc2)n1,,,0.0,4.0,0,ULUBAPWNHROTEU-UHFFFAOYSA-N,,,, -NCGC00387813-03,,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1,,-5.3238,15.568,4.0,0,ULXXDDBFHOBEHA-UHFFFAOYSA-N,4.744356,,, -NCGC00386524-01,,COc1ccc(Cl)cc1[C@@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21,,,0.0,4.0,0,ULYONBAOIMCNEH-UHFFFAOYSA-N,,,, -NCGC00381351-01,,C/C(=C/CO)CCC1C(C)CCC2C(C)(C)CCCC12C,,-4.5238,-20.659,4.0,0,ULYORUOZDMSXIJ-UHFFFAOYSA-N,29.934865,,, -NCGC00386043-01,,C=CCc1cc(OC)c(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1,,,0.0,4.0,0,ULZFTGWWPHYLGI-UHFFFAOYSA-N,,,, -NCGC00485847-01,,N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,,,0.0,4.0,0,UMKHUSRDQFQHAK-UHFFFAOYSA-N,,,, -NCGC00386535-01,,COc1ccccc1N1CCN(CC(C(=O)NC(C)(C)C)c2ccccc2)CC1,,-4.5738,12.355,4.0,0,UMTDAKAAYOXIKU-UHFFFAOYSA-N,26.679476,,, -NCGC00263115-05,,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN([S+](C)(=O)[O-])c1ccccc12,,-5.5238,15.034,4.0,0,UMUPQWIGCOZEOY-UHFFFAOYSA-N,2.993486,,, -NCGC00351601-07,,CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,,-5.3238,16.712,4.0,0,UNAZAADNBYXMIV-UHFFFAOYSA-N,4.744356,,, -NCGC00380500-01,,C=C(C)C1Cc2cc(C(=O)OC3OC(CO)C(O)C(O)C3O)ccc2O1,,-4.583,15.0,4.0,0,UNLDGAKKIPYPKG-UHFFFAOYSA-N,26.121572,,, -NCGC00385980-01,,CC(=O)O[C@@H]1C[C@]2(C)[C@@]3(CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O[C@@H]7OC[C@](O)(CO)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]42C)O[C@@H](O)[C@]12C3CC(C)(C)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@@H]2OC(=O)/C=C/c1ccccc1,,-5.3975,20.5,2.4,0,UNLZZZSVEZIEFZ-UHFFFAOYSA-N,4.004502,,, -NCGC00385734-01,,C=CC(C)(O)C1CC2C3(C)CCCC(C)(C)C3C(O)C(O)C2(C)O1,,-4.833,19.632,4.0,0,UNORIIWPFZFSEC-UHFFFAOYSA-N,14.689239,,, -NCGC00385202-01,,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,,,0.0,4.0,0,UNTKIYWDIRVDOE-UHFFFAOYSA-N,,,, -NCGC00166134-03,,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,,,0.0,4.0,0,UOACKFBJUYNSLK-UHFFFAOYSA-N,,,, -NCGC00482982-02,,COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)N[S+](=O)([O-])N(C)CCOCCN(C)C1=O,,-5.5738,29.0,2.2,1,UOBYJVFBFSLCTQ-UHFFFAOYSA-N,2.667948,,, -NCGC00385519-01,,CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,UOEFDXYUEPHESS-UHFFFAOYSA-N,,,, -NCGC00370691-03,,COc1cc(CN(CCN)C(=O)c2cccs2)ccc1OCc1ccccc1,,-4.4238,35.05,3.0,0,UOGGWHBYFVBUIY-UHFFFAOYSA-N,37.685762,,, -NCGC00169730-03,,COc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2,,,0.0,4.0,0,UOWGLBYIKHMCIS-UHFFFAOYSA-N,,,, -NCGC00016227-08,,O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,,-5.2738,27.291,1.4,0,UOWZUVNAGUAEQC-UHFFFAOYSA-N,5.323255,,, -NCGC00379067-01,,COc1ccc(-c2cnc3ccc(NCc4ccc([S+](N)(=O)[O-])cc4)nn23)cc1OC,,,0.0,4.0,0,UPFVAHVWLNBVSG-UHFFFAOYSA-N,,,, -NCGC00380562-01,,COC1CC(O[C@H]2CC[C@@]3(C)C(=CCC4C3C(O)[C@@H](O)[C@]3(C)[C@@H](C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(O)C2O)C(C)O1,,,0.0,4.0,0,UPGNUKWUJCJKHN-UHFFFAOYSA-N,,,, -NCGC00386716-01,,COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3)s2)cc1,,-4.4738,-13.031,4.0,0,UPIVZLFKYMNZDG-UHFFFAOYSA-N,33.587471,,, -NCGC00380728-01,,COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C,,-4.9351,-16.301,4.0,0,UPJBUABBBFMLGN-UHFFFAOYSA-N,11.612917,,, -NCGC00386362-01,,C#CC[C@H](c1nc2cc(Cl)ccc2c(=O)n1Nc1ccccc1)N(CCCN)C(=O)c1cccc(Cl)c1F,,,0.0,4.0,0,UPJSUQWHUVLLNW-UHFFFAOYSA-N,,,, -NCGC00387446-03,,O=C(Nc1ccccc1)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,,,0.0,4.0,0,UPKNGUQNXSMHBE-UHFFFAOYSA-N,,,, -NCGC00387780-01,,Nc1nc(Nc2ccc([S+](N)(=O)[O-])cc2)n(C(=S)Nc2c(F)cccc2F)n1,,,0.0,4.0,0,UPNMPXFYMWBVBA-UHFFFAOYSA-N,,,, -NCGC00378640-02,,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1,,-5.0738,17.869,4.0,0,UPNUIXSCZBYVBB-UHFFFAOYSA-N,8.436791,,, -NCGC00385946-01,,C=C1C(=O)OC2/C=C(\C)CC/C=C(\C)CC(OC(C)=O)C12,,-4.5238,14.482,4.0,0,UPNVKIZABMRHNR-UHFFFAOYSA-N,29.934865,,, -NCGC00370990-01,,O=[S+]([O-])(c1ccccc1F)N1CCOc2c(N3CCNCC3)cccc21,,,0.0,4.0,0,UPROBLPRPWYJGN-UHFFFAOYSA-N,,,, -NCGC00390716-02,,Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1,,-4.3738,9.361,4.0,0,UPZWINBEAHDTLA-UHFFFAOYSA-N,42.284121,,, -NCGC00347566-02,,CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,,,0.0,4.0,0,UQCSETXJXJTMKO-UHFFFAOYSA-N,,,, -NCGC00169080-02,,C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)C(C)=C3C[C@H]12,,,0.0,4.0,0,UQNONRHPSCIIJO-UHFFFAOYSA-N,,,, -NCGC00386210-06,,CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1,,-5.3738,29.5,3.0,0,UQRCJCNVNUFYDX-UHFFFAOYSA-N,4.228412,,, -NCGC00385264-02,,CC/C(C)=C/C(=O)OC1C(OC2(C)CCC3C(C4C(C)CCC42)C3(C)C)OC(C)C(O)C1O,,,0.0,4.0,0,UQUYXFBISSCISA-UHFFFAOYSA-N,,,, -NCGC00346494-06,,COc1ccc([S+](=O)([O-])Nc2cccnc2Nc2ccc(O)cc2)cc1,,,0.0,4.0,0,URCVCIZFVQDVPM-UHFFFAOYSA-N,,,, -NCGC00381285-01,,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,,-5.2969,29.192,2.4,0,URJMGNSSKBNYIB-UHFFFAOYSA-N,5.048187,,, -NCGC00384567-01,,CC(NC(=O)c1ccccc1N)C(=O)O,,-4.6238,-19.564,4.0,0,URJSQVJWZNGFOL-UHFFFAOYSA-N,23.778108,,, -NCGC00379252-02,,O=C(Nc1ccc([S+](=O)([O-])Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1,,,0.0,4.0,0,URSQNPPONHUJDL-UHFFFAOYSA-N,,,, -NCGC00384498-01,,C=C1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,,-5.0507,30.0,2.4,0,URTQATADKAKTAX-UHFFFAOYSA-N,8.899025,,, -NCGC00380484-01,,CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,,,0.0,4.0,0,URTXXFGOVQACIC-UHFFFAOYSA-N,,,, -NCGC00380519-01,,CC1(O)CC(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C21,,,0.0,4.0,0,USQLNPJSDYEFJF-UHFFFAOYSA-N,,,, -NCGC00385965-01,,C=C(C)C(=O)OC1[C@@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C,,,0.0,4.0,0,USRAFFQOAADTTD-UHFFFAOYSA-N,,,, -NCGC00389266-01,,CN(C)C(CCOc1cccc2ccccc12)c1ccccc1,,-4.4238,31.046,2.4,0,USRHYDPUVLEVMC-UHFFFAOYSA-N,37.685762,,, -NCGC00485128-01,,Clc1ccc(N2C[C@H]3CC[C@@H](C2)N3)nn1,,,0.0,4.0,0,USXYDBGSWSSTGE-UHFFFAOYSA-N,,,, -NCGC00385743-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,,-5.4975,19.009,4.0,0,USYFGIHTVDRWHW-UHFFFAOYSA-N,3.180889,,, -NCGC00379188-02,,Cc1cc(N2CCCCC2)nc2ccccc12,,-4.8238,-10.683,4.0,0,USYRQXDHKXGTCK-UHFFFAOYSA-N,15.002972,,, -NCGC00345792-02,,N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1,,,0.0,4.0,0,USZAGAREISWJDP-UHFFFAOYSA-N,,,, -NCGC00380950-01,,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1,,,0.0,4.0,0,UTAIBCIOWTVUDJ-UHFFFAOYSA-N,,,, -NCGC00386909-03,,COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1,,,0.0,4.0,0,UTAJHKSGYJSZBR-UHFFFAOYSA-N,,,, -NCGC00347803-02,,C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CC/C(=C\CO)CO,,,0.0,4.0,0,UTBCORIJXVSSBE-UHFFFAOYSA-N,,,, -NCGC00381199-01,,C/C1=C\C[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(\C)[C@@H](O)CC/C(C)=C/CC1,,,0.0,4.0,0,UTGBBPSEQPITLF-UHFFFAOYSA-N,,,, -NCGC00347538-02,,COc1c2cc(c(O)c1OC)-c1cc(ccc1O)CCC(O)CCCC2,,-4.833,-18.718,4.0,0,UTKZLHKWTSXNQI-UHFFFAOYSA-N,14.689239,,, -NCGC00169904-02,,COc1ccc(C2OCC3C(c4cc(OC)c5c(c4)OCO5)OCC23)cc1OC,,,0.0,4.0,0,UTPBMRNHPNUBLT-UHFFFAOYSA-N,,,, -NCGC00384928-01,,CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C,,,0.0,4.0,0,UTRJNVUJZHUXNP-UHFFFAOYSA-N,,,, -NCGC00387127-01,,COc1ccc([C@H](Cc2ccncc2)c2ccccc2)cc1OC1CCCC1,,-8.1238,-19.863,4.0,0,UTUUPXBCDMQYRR-UHFFFAOYSA-N,0.007519,,, -NCGC00371082-01,,Nc1nc(NC[C@H]2CC[C@H](CN[S+](=O)([O-])c3cccc4ccccc34)CC2)nc2ccccc12,,,0.0,4.0,0,UULIGRNKXHCLQN-UHFFFAOYSA-N,,,, -NCGC00160516-03,,O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1,,,0.0,4.0,0,UUTKICFRNVKFRG-UHFFFAOYSA-N,,,, -NCGC00385131-01,,CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3,,-4.6238,-15.019,4.0,0,UUZWMJQAEYBHAO-UHFFFAOYSA-N,23.778108,,, -NCGC00385306-01,,COc1cc2c(cc1O)C1(OC)Cc3ccc4c(c3C1N(C)CC2)OCO4,,,0.0,4.0,0,UVACAWVKXUAPRQ-UHFFFAOYSA-N,,,, -NCGC00380944-01,,C[C@@H]1CC[C@@]23CC[C@]4(C)[C@@](C=CC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@]54C)(OC2=O)C3[C@H]1C,,-4.9351,20.955,4.0,0,UVBLDLGZDSGCSN-UHFFFAOYSA-N,11.612917,,, -NCGC00378797-01,,O=C1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1,,,0.0,4.0,0,UVFIOUSCAIYXKB-UHFFFAOYSA-N,,,, -NCGC00380832-01,,CC(C)C=C1NC(=O)C(C(C)C)n2c1nc1c(O)cccc1c2=O,,,0.0,4.0,0,UVGDCLGJXMBOBD-UHFFFAOYSA-N,,,, -NCGC00016421-09,,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,,,0.0,4.0,0,UVKZSORBKUEBAZ-UHFFFAOYSA-N,,,, -NCGC00263126-04,,COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC,,-4.4738,25.495,4.0,0,UVSWWUWQVAQPJR-UHFFFAOYSA-N,33.587471,,, -NCGC00015358-19,,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,,,0.0,4.0,0,UVTNFZQICZKOEM-UHFFFAOYSA-N,,,, -NCGC00386644-01,,Fc1ccc(CN2CCC(Nc3ccc(C(F)(F)F)nn3)CC2)cc1F,,-4.4238,12.732,4.0,0,UVUYWJWYRLJHEN-UHFFFAOYSA-N,37.685762,,, -NCGC00386638-01,,C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C,,,0.0,4.0,0,UVVOPGZIYGSERI-UHFFFAOYSA-N,,,, -NCGC00347802-02,,CN1C(=O)[C@]23CC4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2,,-5.1351,17.435,4.0,0,UVZZDDLIOJPDKX-UHFFFAOYSA-N,7.327255,,, -NCGC00386631-01,,CC(=O)c1c(OCCN2CCCCC2)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C,,-5.4238,14.24,4.0,0,UWCBLIUMWMRVDT-UHFFFAOYSA-N,3.768576,,, -NCGC00091032-09,,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C,,-5.4738,9.373,4.0,0,UWFYSQMTEOIJJG-UHFFFAOYSA-N,3.358747,,, -NCGC00385086-01,,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,UWKRNCNWJVCHGZ-UHFFFAOYSA-N,,,, -NCGC00380146-01,,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21,,-4.833,13.49,4.0,0,UWPQNWXARKJJQM-UHFFFAOYSA-N,14.689239,,, -NCGC00169156-03,,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,,,0.0,4.0,0,UWRDCNVTKORVMI-UHFFFAOYSA-N,,,, -NCGC00370875-01,,C[S+](=O)([O-])NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1,,,0.0,4.0,0,UWSBTSAJZMIHBL-UHFFFAOYSA-N,,,, -NCGC00379092-01,,Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1,,-7.2238,-13.807,4.0,0,UWTRKIJAGTTXNM-UHFFFAOYSA-N,0.059728,,, -NCGC00389540-02,NCGC00346724-02,CC1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1,C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1,,0.0,4.0,0,UWXSAYUXVSFDBQ-UHFFFAOYSA-N,,,, -NCGC00022787-08,NCGC00022787-11,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],,,10.388,4.0,0,UWYHMGVUTGAWSP-UHFFFAOYSA-N,, 26.679476,, -NCGC00385540-01,,C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCOC(C)=O,,-4.583,16.444,4.0,0,UXNQBRLSYUSFKW-UHFFFAOYSA-N,26.121572,,, -NCGC00347848-02,,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,,-4.8351,-19.13,4.0,0,UXSACQOOWZMGSE-UHFFFAOYSA-N,14.619796,,, -NCGC00380859-01,,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)C1[C@@H](O)[C@@H]2OC3=O,,-4.783,26.428,2.4,0,UXVPWKDITRJELA-UHFFFAOYSA-N,16.481597,,, -NCGC00241097-07,,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,,-5.2738,13.596,4.0,0,UXXQOJXBIDBUAC-UHFFFAOYSA-N,5.323255,,, -NCGC00351471-11,,CCOC(=O)Nc1cc(-c2ccc(C)c(N[S+](C)(=O)[O-])c2)nn2c(C)nnc12,,,0.0,4.0,0,UYBRROMMFMPJAN-UHFFFAOYSA-N,,,, -NCGC00378618-01,,CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1,,-5.3738,10.686,4.0,0,UYDYJFWSPRQEAX-UHFFFAOYSA-N,4.228412,,, -NCGC00183849-01,,Cn1cc([S+](C)[O-])c(=O)c2ccc(F)cc21,,,0.0,4.0,0,UYGONJYYUKVHDD-UHFFFAOYSA-N,,,, -NCGC00021274-05,,C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,,,0.0,4.0,0,UYIFTLBWAOGQBI-UHFFFAOYSA-N,,,, -NCGC00346931-05,,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,,-5.0738,9.357,4.0,0,UYJNQQDJUOUFQJ-UHFFFAOYSA-N,8.436791,,, -NCGC00370866-10,,CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1,,,0.0,4.0,0,UYJZZVDLGDDTCL-UHFFFAOYSA-N,,,, -NCGC00345848-02,,COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1,,-5.3738,17.0,4.0,0,UYMSIPINLJNNOU-UHFFFAOYSA-N,4.228412,,, -NCGC00024643-12,,CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,,,0.0,4.0,0,UYNVMODNBIQBMV-UHFFFAOYSA-N,,,, -NCGC00485429-01,,CCN(CC)c1ccc2c(c1)OC(=O)/C(=C\Nc1ccc(CC(=O)O)c(-c3c4c(nc5ccccc35)CCC(C(=O)NN)C4)c1)C2=O,,-4.5238,12.171,4.0,0,UYUDDVCVNXNAOT-UHFFFAOYSA-N,29.934865,,, -NCGC00378591-01,,COc1ccc(N(C(=O)Nc2c(C)cccc2C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(OC)c1,,-4.4238,21.179,4.0,0,UYUHRKLITDJEHB-UHFFFAOYSA-N,37.685762,,, -NCGC00384826-01,,COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4OC4OC(CO)C(O)C(O)C4O)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1,,-5.2469,41.223,2.2,1,UYXWCWJRGWWTGU-UHFFFAOYSA-N,5.664159,,, -NCGC00386585-01,,Cn1cc([S+](=O)([O-])c2ccc(Cl)cc2)c2cccc(N3CCNCC3)c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c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,,-5.5238,28.225,1.4,0,UZWDCWONPYILKI-UHFFFAOYSA-N,2.993486,,, -NCGC00385694-01,,C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1,,-4.583,27.369,2.4,0,VADSVXSGIFBZLI-UHFFFAOYSA-N,26.121572,,, -NCGC00380534-01,,C=C(C)C(=O)OC1CC2(C)OC(=CC2=O)C(=C)CC2OC(=O)C(COC)C12,,-4.583,17.83,4.0,0,VAFAXNHOIDDOAS-UHFFFAOYSA-N,26.121572,,, -NCGC00381333-01,,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,,-5.1969,32.0,3.0,0,VAHODRXOSXNBRG-UHFFFAOYSA-N,6.355291,,, -NCGC00485914-01,NCGC00485913-01,CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1ccccc1,CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1ccccc1,,0.0,4.0,0,VAJGULUVTFDTAS-UHFFFAOYSA-N,,,, -NCGC00386030-01,,COc1cc(O)cc(/C=C/c2cccc(O)c2)c1,,,0.0,4.0,0,VANIIUGEHGLNHB-UHFFFAOYSA-N,,,, -NCGC00380759-01,,C=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(OC(=O)CC(C)CC)C12,,-5.5351,10.5,4.0,0,VARCUXZWTHLZBR-UHFFFAOYSA-N,2.917033,,, -NCGC00381453-01,,C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C3C(C(=O)/C=C/C=C/C)=C(O)C4(C)C1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O,,,0.0,4.0,0,VATYWOIGKMMCMM-UHFFFAOYSA-N,,,, -NCGC00379167-01,,CN(C)[S+](=O)([O-])c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,,,0.0,4.0,0,VAUKHARIAMDAGF-UHFFFAOYSA-N,,,, -NCGC00263639-02,,CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1,,,0.0,4.0,0,VAZAPHZUAVEOMC-UHFFFAOYSA-N,,,, -NCGC00381016-01,,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,,,0.0,4.0,0,VAZXQMYIQNKBRG-UHFFFAOYSA-N,,,, -NCGC00091920-03,,CC(=O)O[C@@H]1CC(C)=C2[C@H]1[C@H](C)CC[C@H]2/C=C(\C)C(=O)O,,-4.5238,39.0,3.0,0,VBBXZFLAYWAXSK-UHFFFAOYSA-N,29.934865,,, -NCGC00378872-01,,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC,,,0.0,4.0,0,VBHQKCBVWWUUKN-UHFFFAOYSA-N,,,, -NCGC00347620-02,,CC1=CCC2C(C)(C)CCCC2(C)C1CC12OC1C(O)C(CO)=CC2O,,,0.0,4.0,0,VBZYLQJSPMDPOO-UHFFFAOYSA-N,,,, -NCGC00378993-02,,CCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21,,,0.0,4.0,0,VCHHHSMPMLNVGS-UHFFFAOYSA-N,,,, -NCGC00381309-01,,COc1ccc(C2(O)c3ccccc3NC(=O)C2OC)cc1,,,0.0,4.0,0,VCKUOSKDXLTBDG-UHFFFAOYSA-N,,,, -NCGC00378879-01,,O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,,,0.0,4.0,0,VCPMZDWBEWTGNW-UHFFFAOYSA-N,,,, -NCGC00168858-02,,CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C1COC(=O)[C@@]12O,,,0.0,4.0,0,VCSXCHXOFPVNGS-UHFFFAOYSA-N,,,, -NCGC00402329-01,,O=C(CCCCc1ccc2ccccc2c1)C(F)(F)F,,,0.0,4.0,0,VCWWTQMRNJSJGC-UHFFFAOYSA-N,,,, -NCGC00389308-02,,CC(NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,,,0.0,4.0,0,VDHAWDNDOKGFTD-UHFFFAOYSA-N,,,, -NCGC00384724-01,,COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(C(=O)O)cc4OC)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)ccc1O,,-5.2007,-15.304,4.0,0,VDNBKSIMLSGEHD-UHFFFAOYSA-N,6.300027,,, -NCGC00346636-03,,COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1,,-5.2738,12.378,4.0,0,VDOCQQKGPJENHJ-UHFFFAOYSA-N,5.323255,,, -NCGC00182993-01,,O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1,,,0.0,4.0,0,VDPYMEBVIDZKMD-UHFFFAOYSA-N,,,, -NCGC00381076-01,,CCC(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,,-4.783,-18.906,4.0,0,VDRDRMCAECTSGB-UHFFFAOYSA-N,16.481597,,, -NCGC00179952-02,,CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1,,,0.0,4.0,0,VDUIGYAPSXCJFC-UHFFFAOYSA-N,,,, -NCGC00385967-01,,C=C1C(=O)OC[C@H]2C(C(=O)O)=CC3CC(C)(C)C[C@@]132,,-4.4238,21.0,2.4,0,VDWJABPVVAYLBS-UHFFFAOYSA-N,37.685762,,, -NCGC00485029-01,,C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,,-4.5238,16.442,4.0,0,VDYLVWGBLQNNAW-UHFFFAOYSA-N,29.934865,,, -NCGC00385308-01,,C=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O,,,0.0,4.0,0,VEAPYXJUYPETEO-UHFFFAOYSA-N,,,, -NCGC00385801-01,,C=C[C@H](/C=C\c1ccc(O)cc1)c1ccc(O)cc1,,,0.0,4.0,0,VEAUNWQYYMXIRB-UHFFFAOYSA-N,,,, -NCGC00347753-02,,O=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c(O)ncnc43)C(O)C2O)c1,,,0.0,4.0,0,VEDWXCWBMDQNCV-UHFFFAOYSA-N,,,, -NCGC00484074-01,,NNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,,,0.0,4.0,0,VENCPJAAXKBIJD-UHFFFAOYSA-N,,,, -NCGC00370998-03,,O=C(O)CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1F,,-5.4238,15.427,4.0,0,VENOXIKBBUVHRY-UHFFFAOYSA-N,3.768576,,, -NCGC00351603-10,,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3[S+](=O)([O-])C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,,-4.6238,12.317,4.0,0,VERWOWGGCGHDQE-UHFFFAOYSA-N,23.778108,,, -NCGC00378822-01,,CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)c2c(c1O)CCCC2,,,0.0,4.0,0,VEVMYTDOWUQLGI-UHFFFAOYSA-N,,,, -NCGC00378713-01,,CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1,,,0.0,4.0,0,VFCRKLWBYMDAED-UHFFFAOYSA-N,,,, -NCGC00378545-01,,CCc1ccccc1OC[C@@H](O)CN[C@H]1CCCc2ccccc21,,,0.0,4.0,0,VFDHMSXXELYMRW-UHFFFAOYSA-N,,,, -NCGC00485130-01,,Cc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2,,,0.0,4.0,0,VFIDUCMKNJIJTO-UHFFFAOYSA-N,,,, -NCGC00390283-03,,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,,-4.5238,49.488,3.0,0,VFOKSTCIRGDTBR-UHFFFAOYSA-N,29.934865,,, -NCGC00386350-01,,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1)[S+](=O)([O-])c1c(F)c(F)c(F)c(F)c1F,,-5.5238,17.269,4.0,0,VFPYGNNOSJWBHF-UHFFFAOYSA-N,2.993486,,, -NCGC00378743-01,,COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1,,,0.0,4.0,0,VFSGAZRYSCNFDF-UHFFFAOYSA-N,,,, -NCGC00384168-03,,CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1,,-5.3238,28.656,1.4,0,VFSUUTYAEQOIMW-UHFFFAOYSA-N,4.744356,,, -NCGC00386478-01,,COc1ccc(NC(=O)c2ccc(-c3ccc(C(N)=O)cc3C)cc2)cc1N1CCN(C)CC1,,,0.0,4.0,0,VFXRXIHKXXMGNA-UHFFFAOYSA-N,,,, -NCGC00169696-02,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](O)C[C@]12O,,-4.8351,-18.302,4.0,0,VFYACENSDOLJGQ-UHFFFAOYSA-N,14.619796,,, -NCGC00402263-03,,O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2ccccc2[S+](=O)([O-])N1,,-4.7738,11.663,4.0,0,VGACSWBJQLLJFB-UHFFFAOYSA-N,16.833612,,, -NCGC00357427-06,,NCCOc1cc(C(=O)Nc2cc(OCCN)c3ccccc3n2)nc(C(=O)Nc2cc(OCCN)c3ccccc3n2)c1,,-4.5238,35.547,3.0,0,VGHSATQVJCTKEF-UHFFFAOYSA-N,29.934865,,, -NCGC00385575-01,,COc1ccc(C(=O)O[C@H]2CC(C)=CC[C@@]3(C)[C@@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]23)cc1,,-4.9351,31.199,3.0,0,VGNXXIHXIBOUBQ-UHFFFAOYSA-N,11.612917,,, -NCGC00387519-02,,COc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CCCC4)cc1,,-4.5738,-14.105,4.0,0,VGONMECBFMCKBS-UHFFFAOYSA-N,26.679476,,, -NCGC00378846-01,,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,,,0.0,4.0,0,VGPKUACRBMPJLF-UHFFFAOYSA-N,,,, -NCGC00381332-01,,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(N)=O)C(=O)O)C3=O,,-4.8851,34.599,2.4,0,VGRPJNIVIGBNNK-UHFFFAOYSA-N,13.029907,,, -NCGC00169980-03,,OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,VGSYCWGXBYZLLE-UHFFFAOYSA-N,,,, -NCGC00386154-01,,O=C([O-])C[C@H](O)C[C@H](O)C=Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,,-5.5738,17.544,4.0,0,VGYFMXBACGZSIL-UHFFFAOYSA-N,2.667948,,, -NCGC00380324-01,,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@H]1CC(=O)C(C)(C)O1,,-4.8351,18.0,2.4,0,VGYPZLGWVQQOST-UHFFFAOYSA-N,14.619796,,, -NCGC00485478-01,,CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,,,0.0,4.0,0,VHFGEBVPHAGQPI-UHFFFAOYSA-N,,,, -NCGC00380993-01,,CC1C(OC(=O)c2ccccc2)C(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,,-4.8851,-12.926,4.0,0,VHNBSWKVDGABEV-UHFFFAOYSA-N,13.029907,,, -NCGC00485942-01,,COc1cc(/C=C2\CC[C@H]3COC[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1,,-4.6238,16.87,4.0,0,VHNYOQKVZQVBLC-UHFFFAOYSA-N,23.778108,,, -NCGC00380144-01,,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O,,,0.0,4.0,0,VHPDNWQKZMURPV-UHFFFAOYSA-N,,,, -NCGC00386055-01,,CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C3(O)CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1,,-4.9351,50.56,3.0,0,VHQKTVNKWWUQBN-UHFFFAOYSA-O,11.612917,,, -NCGC00180731-02,,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,VHUNCYDAXJGCLO-UHFFFAOYSA-N,,,, -NCGC00274068-07,,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,,-5.0351,-10.687,4.0,0,VHVPQPYKVGDNFY-UHFFFAOYSA-N,9.224468,,, -NCGC00386679-01,,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-],,-4.4238,-12.293,4.0,0,VIBHJPDPEVVDTB-UHFFFAOYSA-N,37.685762,,, -NCGC00380217-01,,C=CC1(C)C=C2C(=O)CC3C(C)(C)CCCC3(C(=O)O)C2(O)CC1,,-4.533,24.169,4.0,0,VIDNIVWPSMVGJV-UHFFFAOYSA-N,29.308885,,, -NCGC00386331-01,,NC(=O)CCCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1,,,0.0,4.0,0,VIGHQZSTZWNWFA-UHFFFAOYSA-N,,,, -NCGC00485486-01,,CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21,,-5.5738,16.5,4.0,0,VIJCCFFEBCOOIE-UHFFFAOYSA-N,2.667948,,, -NCGC00385953-01,,CC1=C2CC(=O)C(C)CC/C=C(\C)CC2OC1=O,,,0.0,4.0,0,VILHAYBRKKWZBQ-UHFFFAOYSA-N,,,, -NCGC00384864-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,,-5.4975,30.322,3.0,0,VIOIVRWPFHCJTK-UHFFFAOYSA-N,3.180889,,, -NCGC00386609-01,,Cc1nc2cc(C(=O)NCc3ccccn3)nn2c(C)c1Cc1cccc(Cl)c1,,-4.8238,20.873,4.0,0,VIQNXDDOIFBQKC-UHFFFAOYSA-N,15.002972,,, -NCGC00387837-02,,O=C(NCC(O)CO)c1ccncc1Nc1ccc(I)cc1F,,,0.0,4.0,0,VIUAUNHCRHHYNE-UHFFFAOYSA-N,,,, -NCGC00169781-02,,COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@@H]1O,,,0.0,4.0,0,VJCNEDVMYQCMBK-UHFFFAOYSA-N,,,, -NCGC00169427-03,,CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(=O)/C=C/c1ccccc1,,-5.9007,8.472,4.0,0,VJFDKEUBFXWWLI-UHFFFAOYSA-N,1.257021,,, -NCGC00169065-03,,COc1ccc(C2(O)c3ccccc3NC(=O)C2O)cc1,,,0.0,4.0,0,VJLVPUFVTPJHDI-UHFFFAOYSA-N,,,, -NCGC00380228-01,,Cc1cc(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(C)C)cc1O,,-4.8851,-11.704,4.0,0,VJVGTGQETNCOEX-UHFFFAOYSA-N,13.029907,,, -NCGC00387871-03,,CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1,,-4.6238,10.5,4.0,0,VJYDOJXJUCJUHL-UHFFFAOYSA-N,23.778108,,, -NCGC00381062-01,,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc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c2ccccc2)[C@H]1O,,,0.0,4.0,0,VKPCNUJDGKJSIE-UHFFFAOYSA-N,,,, -NCGC00347506-02,,C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,,-4.733,-18.981,4.0,0,VLCHQFXSBHIBRV-UHFFFAOYSA-N,18.492656,,, -NCGC00380819-01,,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.683,-17.922,4.0,0,VLHQGQCFFBCKMV-UHFFFAOYSA-N,20.749102,,, -NCGC00386747-06,,Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12,,-4.5738,14.72,4.0,0,VLULRUCCHYVXOH-UHFFFAOYSA-N,26.679476,,, -NCGC00402245-03,,O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C1CCCCC1,,,0.0,4.0,0,VMAKFFKOZSLHDW-UHFFFAOYSA-N,,,, -NCGC00347575-02,,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3/C=C(\C)CCC(O)C1O,,-5.4351,16.136,4.0,0,VMCFTVWDHVWSOB-UHFFFAOYSA-N,3.672327,,, -NCGC00370865-01,,COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12,,,0.0,4.0,0,VMFGCGRAIBLAFY-UHFFFAOYSA-N,,,, -NCGC00378567-02,,Cn1cc(-c2cnc3ccc4ccc(C[S+](=O)([O-])NCc5ccccn5)cc4c(=O)c3c2)cn1,,-4.9738,17.105,4.0,0,VMJFTOSOFDEKTM-UHFFFAOYSA-N,10.621291,,, -NCGC00370900-01,,Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1,,-5.4738,19.554,1.4,0,VMLZFUVIKCGATC-UHFFFAOYSA-N,3.358747,,, -NCGC00386017-01,,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)cc2)[C@H]1CC(=O)OCCc1ccc(O)cc1,,-4.9007,31.5,2.4,0,VMQOLVQBURNDRH-UHFFFAOYSA-N,12.570207,,, -NCGC00386512-01,,O=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1,,-5.1738,13.367,4.0,0,VMTJQZUZINLEKC-UHFFFAOYSA-N,6.701581,,, -NCGC00488967-01,,CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1,,-5.2238,34.556,2.2,1,VNADJTWHOAMTLY-UHFFFAOYSA-N,5.972791,,, -NCGC00384939-01,,COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C3(C=O)CCC(OC(C)=O)C(C)(C)C3CCC12C,,-5.0351,12.215,4.0,0,VNBOCIKTDWMWMX-UHFFFAOYSA-N,9.224468,,, -NCGC00263157-09,,CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1,,-6.9238,6.57,4.0,0,VNBRGSXVFBYQNN-UHFFFAOYSA-N,0.119173,,, -NCGC00346512-02,,Cn1c(N2CCCC[S+]2(=O)[O-])nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O,,,0.0,4.0,0,VNIWZCGZPBJWBI-UHFFFAOYSA-N,,,, -NCGC00380535-01,,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O,,,0.0,4.0,0,VNOMXNULTAUIDL-UHFFFAOYSA-N,,,, -NCGC00380358-01,,C/C=C/C1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2,,-4.833,45.726,3.0,0,VNQRSFQBEKLVHZ-UHFFFAOYSA-N,14.689239,,, -NCGC00381038-01,,CC(C)=CCCC1(C)Oc2cc3c(c4c2C2C(O4)C(C)(O)CCC21)CN(C(CCC(=O)O)C(=O)O)C3=O,,,0.0,4.0,0,VNTDWOKCKOGMPX-UHFFFAOYSA-N,,,, -NCGC00182988-01,,CC(=O)OCC(=O)Nc1cc(C#N)cc(NC(=O)COC(C)=O)c1Cl,,,0.0,4.0,0,VNVBCWREJHKWSG-UHFFFAOYSA-N,,,, -NCGC00168996-02,,C=C1C(=O)OC2C3=C(C)C(=O)CC3C(C)CC(O)C12,,,0.0,4.0,0,VNVJJYZZBJKJFF-UHFFFAOYSA-N,,,, -NCGC00169069-02,,CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(C(CCC(=O)O)C(=O)O)C3=O)CC1O,,-4.8851,15.048,4.0,0,VNVWHMGDHZPSCD-UHFFFAOYSA-N,13.029907,,, -NCGC00387184-01,,COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc32)c1C,,-4.5238,41.648,3.0,0,VOASEWXFCTZRDF-UHFFFAOYSA-N,29.934865,,, -NCGC00380242-01,,CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@H](C5=CC(=O)OC5O)C[C@H]5O[C@]543)[C@]21C,,-4.9851,41.248,2.2,1,VODAHSRZQBCHLA-UHFFFAOYSA-N,10.350023,,, -NCGC00384634-01,,COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@@H](OC)C=C3CCN(C2)[C@H]31,,,0.0,4.0,0,VOIMPDXOQJYVDI-UHFFFAOYSA-N,,,, -NCGC00485380-01,,CCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,,,0.0,4.0,0,VOKQFDULHQUWAV-UHFFFAOYSA-N,,,, -NCGC00169002-05,,COC1=CC(=O)O[C@@H](CCc2ccccc2)C1,,-4.5238,-14.665,4.0,0,VOOYTQRREPYRIW-UHFFFAOYSA-N,29.934865,,, -NCGC00249124-02,,CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,,-4.7738,13.24,4.0,0,VOVIALXJUBGFJZ-UHFFFAOYSA-N,16.833612,,, -NCGC00381368-01,,O=C(C1OC1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,,-4.4238,16.898,4.0,0,VOXQNTWMJFAWIA-UHFFFAOYSA-N,37.685762,,, -NCGC00485932-01,,CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1,,-4.5738,13.464,4.0,0,VOZHMAYHYHEWBW-UHFFFAOYSA-N,26.679476,,, -NCGC00371636-03,,CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21,,,0.0,4.0,0,VPAYQWRBBOGGPY-UHFFFAOYSA-N,,,, -NCGC00346548-07,,CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl,,-4.5738,-12.473,4.0,0,VPBYZLCHOKSGRX-UHFFFAOYSA-N,26.679476,,, -NCGC00386643-01,,CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1,,-5.4738,9.253,4.0,0,VPDHCRDNIQTCFU-UHFFFAOYSA-N,3.358747,,, -NCGC00489873-01,,Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21,,,0.0,4.0,0,VPJXPDLMACOGIZ-UHFFFAOYSA-N,,,, -NCGC00386495-01,,C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)[S+](C)(=O)[O-])c1)c1ccccc1,,-4.9738,18.365,4.0,0,VPNIQGRFZCTBEZ-UHFFFAOYSA-N,10.621291,,, -NCGC00380238-01,,C=C1CC2C3(C)C(OC(C)=O)CC(=O)OC(C)(C)C3C(O)C(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C,,,0.0,4.0,0,VPQXGRQIXIAIQO-UHFFFAOYSA-N,,,, -NCGC00169726-02,,C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O)C[C@H]3C(=C)C[C@@H](O)[C@@H]12,,-4.4738,13.965,4.0,0,VPRPYNVJJXOFKZ-UHFFFAOYSA-N,33.587471,,, -NCGC00180641-02,,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O,,-5.0851,24.82,2.4,0,VPUNMTHWNSJUOG-UHFFFAOYSA-N,8.221315,,, -NCGC00386023-01,,C=C(CO)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)CO[C@H]3O,,,0.0,4.0,0,VPZCNCFYAPSUAL-UHFFFAOYSA-N,,,, -NCGC00378716-01,,CC[N@+]1(C/C2=C/CCCCCC2)CC[C@H](NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1,,-5.1238,17.894,4.0,0,VQHKDCUXFKNNMT-UHFFFAOYSA-O,7.519298,,, -NCGC00380960-01,,CC1CC(C(O)C(C)(C)O)OC2CC3(C)C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4CCC3(O)C12O,,,0.0,4.0,0,VQHYUBJDKHMCEY-UHFFFAOYSA-N,,,, -NCGC00385735-01,,C/C=C(\C)C(=O)OC1C2C3(C)CCC(OC4CC(OC)C(OC5OC(C)C(O)C(OC)C5O)C(C)O4)CC3CCC23OC32CCC(C(C)=O)C2(C)C1OC(=O)/C(C)=C/C,,-5.8469,17.569,4.0,0,VQJMXGXETFHHGG-UHFFFAOYSA-N,1.422772,,, -NCGC00485889-01,,CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N,,,0.0,4.0,0,VQKSCYBKUIDZEI-UHFFFAOYSA-N,,,, -NCGC00386515-01,,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1,,,0.0,4.0,0,VQLPLYSROCPWFF-UHFFFAOYSA-N,,,, -NCGC00485126-01,NCGC00021226-05,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-],,0.0,4.0,0,VQODGRNSFPNSQE-UHFFFAOYSA-N,,,, -NCGC00386193-01,,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,,-5.2851,27.723,2.4,0,VQOXZBDYSJBXMA-UHFFFAOYSA-N,5.187299,,, -NCGC00379125-02,,COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1,,-4.6238,-10.563,4.0,0,VQPBIJGXSXEOCU-UHFFFAOYSA-N,23.778108,,, -NCGC00402254-02,,Fc1ccc(N2CCCCC2)c(NC(=S)c2ccncc2)c1,,-4.4238,14.053,4.0,0,VRKZHYSJZOUICG-UHFFFAOYSA-N,37.685762,,, -NCGC00370722-02,,Cc1cccc(N2CCN(C(=O)c3cc([S+](=O)([O-])N(C)C)ccc3N3CCCC3)CC2)c1C,,,0.0,4.0,0,VRSJAHQGJHDACS-UHFFFAOYSA-N,,,, -NCGC00390782-01,,COc1cncc(C#Cc2ccccn2)c1,,-4.8238,-7.471,4.0,0,VRTFKUFTEWQHDD-UHFFFAOYSA-N,15.002972,,, -NCGC00379210-03,,Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1,,,0.0,4.0,0,VRYZCEONIWEUAV-UHFFFAOYSA-N,,,, -NCGC00386729-01,,Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4c3OCC4)C(F)(F)F)cc12,,,0.0,4.0,0,VRZVKIJRJRBQJT-UHFFFAOYSA-N,,,, -NCGC00180755-03,,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,,-4.833,-12.888,4.0,0,VSJGJMKGNMDJCI-UHFFFAOYSA-N,14.689239,,, -NCGC00371007-05,,COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1,,-4.4238,30.5,2.4,0,VSLWUPHHCFQTDB-UHFFFAOYSA-N,37.685762,,, -NCGC00387851-04,,COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC,,,0.0,4.0,0,VSOUDUXMPUHJEU-UHFFFAOYSA-N,,,, -NCGC00485401-01,,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21,,,0.0,4.0,0,VTAARTQTOOYTES-UHFFFAOYSA-N,,,, -NCGC00380475-01,,COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,,,0.0,4.0,0,VTKHRLZMWODHJA-UHFFFAOYSA-N,,,, -NCGC00380877-01,,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)ccc1O,,,0.0,4.0,0,VTMFDSJJVNQXLT-UHFFFAOYSA-N,,,, -NCGC00169007-03,,O=C(/C=C/c1ccccc1)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,,,0.0,4.0,0,VTQUQEWGIJRVHB-UHFFFAOYSA-N,,,, -NCGC00379110-01,,O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1,,-5.5738,21.31,1.4,0,VUCKSZWMRCSPME-UHFFFAOYSA-N,2.667948,,, -NCGC00385287-01,,C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,,-4.9851,-10.847,4.0,0,VUEPOIYXKZTLMD-UHFFFAOYSA-N,10.350023,,, -NCGC00385507-01,,O=C1Nc2ccc(O)cc2O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.833,-18.098,4.0,0,VUFDXOACUHDTLI-UHFFFAOYSA-N,14.689239,,, -NCGC00381101-01,,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,VUGMGEQWBOCMAV-UHFFFAOYSA-N,,,, -NCGC00488703-01,,CNCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2)CC1,,-4.7851,28.0,2.4,0,VUIITYLFSAXKIQ-UHFFFAOYSA-N,16.403681,,, -NCGC00262306-25,,Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,,,0.0,4.0,0,VUIRVWPJNKZOSS-UHFFFAOYSA-N,,,, -NCGC00179819-03,,C=C1C(=O)O[C@H]2C1[C@H](OC(=O)/C(=C/CO)COC(=O)/C(C)=C/CO)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@@H]12,,-5.3351,12.314,4.0,0,VUJFFBGJRUFEKJ-UHFFFAOYSA-N,4.623185,,, -NCGC00347612-02,,CC1(C(=O)O)CCCC2(C)C1CCC13CC(CCC21)C1(CO)OC31,,,0.0,4.0,0,VUKHFRDPHIDEAW-UHFFFAOYSA-N,,,, -NCGC00385328-01,,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O,,,0.0,4.0,0,VULLSLYDWNGNKZ-UHFFFAOYSA-N,,,, -NCGC00389506-02,NCGC00344588-08,COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)c3ccccn3)c12,COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12,,6.5,4.0,0,VUVUVNZRUGEAHB-UHFFFAOYSA-N,33.587471,,, -NCGC00386554-01,,CN1[C@@H]2CC[C@H](NC(=O)c3nn(C)c4ccccc34)C[C@H]1CC2,,,0.0,4.0,0,VUWPCONZAAXUOV-UHFFFAOYSA-N,,,, -NCGC00386865-03,,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(NC(C)=O)cc2)CC1,,-5.0738,16.967,4.0,0,VUXRYYSKTWDPLO-UHFFFAOYSA-N,8.436791,,, -NCGC00386312-05,,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1,,-4.7238,18.487,4.0,0,VVLHQJDAUIPZFH-UHFFFAOYSA-N,18.887623,,, -NCGC00380936-01,,COC(O)(CC(C)C)C1Oc2cc(C)[nH]c(=O)c2O1,,-4.5738,-18.334,4.0,0,VVLWYFUJJAWYBP-UHFFFAOYSA-N,26.679476,,, -NCGC00380498-01,,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,-5.8969,11.974,4.0,0,VVWSVSOPOPDXMM-UHFFFAOYSA-N,1.268047,,, -NCGC00387241-01,,COc1cc(CCNCc2ccccc2O)c(OC)cc1C#N,,,0.0,4.0,0,VWEDZTZAXHMZIL-UHFFFAOYSA-N,,,, -NCGC00385576-01,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,,,0.0,4.0,0,VWHCJIZYMBSOMV-UHFFFAOYSA-N,,,, -NCGC00346458-02,,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1,,,0.0,4.0,0,VWMJHAFYPMOMGF-UHFFFAOYSA-N,,,, -NCGC00402366-02,,COc1ccc2nccc(C(=O)CC[C@@H]3CCN(CC#Cc4cc(F)cc(F)c4F)C[C@@H]3C(=O)O)c2c1,,-5.1238,31.977,2.2,1,VWNMWKSURFWKAL-UHFFFAOYSA-N,7.519298,,, -NCGC00485920-01,,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,,,0.0,4.0,0,VWVKUNOPTJGDOB-UHFFFAOYSA-N,,,, -NCGC00163451-04,,Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O,,-4.3238,-8.256,4.0,0,VWVYILCFSYNJHF-UHFFFAOYSA-N,47.443564,,, -NCGC00385708-01,,COc1ccc2c(c1)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145,,,0.0,4.0,0,VWZOTOMPZLROKG-UHFFFAOYSA-O,,,, -NCGC00485093-01,,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C2CCCCC2C[C@H]1C(=O)O,,-4.5238,31.14,2.4,0,VXFJYXUZANRPDJ-UHFFFAOYSA-N,29.934865,,, -NCGC00385871-01,,CC1(C)CC2C(C1)C(C)(O)C13CC1(COC3=O)C2O,,,0.0,4.0,0,VXHVLJHZFYIFJE-UHFFFAOYSA-N,,,, -NCGC00380448-01,,C=C(C)C1CC2(CO)C(=CC1=O)CCC(O)C2C,,-4.5238,-19.178,4.0,0,VXPARNCTMSWSHF-UHFFFAOYSA-N,29.934865,,, -NCGC00389553-01,,O=C(c1ccc(F)cc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,,,0.0,4.0,0,VXQCCZHCFBHTTD-UHFFFAOYSA-N,,,, -NCGC00386636-01,,CNC(=S)N[S+](=O)([O-])c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC,,,0.0,4.0,0,VXTKXGKPBOLHRY-UHFFFAOYSA-N,,,, -NCGC00484058-01,,CCCC(=O)NCCc1csc(-c2ccc(Cl)cc2)n1,,-6.1238,-90.377,5.0,0,VYBFWKKCWTXCQX-UHFFFAOYSA-N,0.75193,,, -NCGC00380885-01,,C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12,,-5.083,18.0,4.0,0,VYUGROORELIDOB-UHFFFAOYSA-N,8.260366,,, -NCGC00381156-01,,CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C3(C)OC(C)(O)C(C(=O)OC)C3C2=CO1,,-4.7351,16.962,4.0,0,VYXBNIDRQOAAHX-UHFFFAOYSA-N,18.405232,,, -NCGC00379075-01,,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1,,,0.0,4.0,0,VYXWHVDEWWHDLH-UHFFFAOYSA-N,,,, -NCGC00485121-01,,CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1,,-5.0238,22.563,2.4,0,VYZPGMGWYUEREY-UHFFFAOYSA-N,9.466235,,, -NCGC00169963-02,,CC1(C)CCCC2(C)C(CO)C3CCC2C31,,-4.7238,-13.47,4.0,0,VZJHQHUOVIDRCF-UHFFFAOYSA-N,18.887623,,, -NCGC00169629-02,,CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,,-5.0351,19.5,4.0,0,VZPAURMDJZOGHU-UHFFFAOYSA-N,9.224468,,, -NCGC00380979-01,,COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O,,-4.733,-15.172,4.0,0,VZSGMNVXQXYFPI-UHFFFAOYSA-N,18.492656,,, -NCGC00387854-03,NCGC00250382-05,Cc1c(C(=O)Nc2ccc(N3CC(C)OC(C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,,0.0,4.0,0,VZZJRYRQSPEMTK-UHFFFAOYSA-N,,,, -NCGC00380800-01,,CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1,,-4.9007,38.907,3.0,0,WACCDLYIHBADOZ-UHFFFAOYSA-N,12.570207,,, -NCGC00371121-05,,CNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)ccn1,,-4.4238,16.09,4.0,0,WACDHHMEVMSODJ-UHFFFAOYSA-N,37.685762,,, -NCGC00168085-13,,O=C(CCCCCCC(=O)Nc1ccccc1)NO,,,0.0,4.0,0,WAEXFXRVDQXREF-UHFFFAOYSA-N,,,, -NCGC00384908-01,,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4ccoc4)CC3(C)C21,,-4.7351,14.16,4.0,0,WAJJNHUEVQGAOS-UHFFFAOYSA-N,18.405232,,, -NCGC00384175-04,,Cc1ccc(Cl)cc1N(CC(=O)Nc1c(F)cccc1F)[S+](C)(=O)[O-],,,0.0,4.0,0,WAOBCCBUTHNTFO-UHFFFAOYSA-N,,,, -NCGC00370764-01,,CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccccc2OC)c1,,-4.4238,16.763,4.0,0,WATNXVHKRRTUFK-UHFFFAOYSA-N,37.685762,,, -NCGC00390569-01,,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,,,0.0,4.0,0,WAXQNWCZJDTGBU-UHFFFAOYSA-N,,,, -NCGC00384728-01,,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC,,-4.9969,-9.822,4.0,0,WBBCTOKMKWQACG-UHFFFAOYSA-N,10.072457,,, -NCGC00169779-03,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,,,0.0,4.0,0,WBCMGDNFDRNGGZ-UHFFFAOYSA-N,,,, -NCGC00385387-01,,CC(C)C1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC=C(CO)CC1,,-4.883,-17.171,4.0,0,WBDMFFSFFQSHFV-UHFFFAOYSA-N,13.091798,,, -NCGC00380999-01,,COC(=O)C1(C)CCC(O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12,,-4.8851,13.547,4.0,0,WBEFPLHFVLPKHQ-UHFFFAOYSA-N,13.029907,,, -NCGC00381256-01,,CC1CCC2C(C(=O)O)=CC3C(O)C(C)(C)CC123,,-4.4238,30.99,2.4,0,WBLTVUMJMJIOGQ-UHFFFAOYSA-N,37.685762,,, -NCGC00386863-01,,COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCN(C)CC1,,,0.0,4.0,0,WBLVOWHFRUAMCP-UHFFFAOYSA-N,,,, -NCGC00387827-02,,CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCCC3CCO)nc12,,-4.5238,47.472,3.0,0,WBUFFOKXERTKGU-UHFFFAOYSA-N,29.934865,,, -NCGC00381337-01,,CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,,,0.0,4.0,0,WBVHESCDDDNHNK-UHFFFAOYSA-N,,,, -NCGC00386065-01,,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O,,-4.633,16.973,4.0,0,WBXFRPMHPXIXQL-UHFFFAOYSA-N,23.280875,,, -NCGC00370783-06,,O=C(Nc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1,,-4.4738,-13.5,4.0,0,WCIGMFCFPXZRMQ-UHFFFAOYSA-N,33.587471,,, -NCGC00371443-03,,CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1,,,0.0,4.0,0,WCILOMUUNVPIKQ-UHFFFAOYSA-N,,,, -NCGC00385302-01,,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,,-5.9507,13.907,4.0,0,WCMJLEULXWUCRF-UHFFFAOYSA-N,1.120321,,, -NCGC00380159-01,,CC(O)(C(=O)C1CC1(CO)COC1OC(CO)C(O)C(O)C1O)C1C(O)CC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC21C,,-5.0507,-18.116,4.0,0,WCVDAMPGHVHGQY-UHFFFAOYSA-N,8.899025,,, -NCGC00384576-01,,Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O,,-4.8851,-13.758,4.0,0,WCVUIHQUPRXYKT-UHFFFAOYSA-N,13.029907,,, -NCGC00386434-02,,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,,,0.0,4.0,0,WCWSTNLSLKSJPK-UHFFFAOYSA-N,,,, -NCGC00381045-01,,CCC/C=C/C(=O)O[C@H]1CC(C)(C)CC2[C@]13[C@H](O)O[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]2(C)[C@]1(C)C[C@H]3OC(C)=O,,,0.0,4.0,0,WCZBSKFQDBEVND-UHFFFAOYSA-N,,,, -NCGC00386342-01,,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,,,0.0,4.0,0,WCZLNJTXHZPHLM-UHFFFAOYSA-N,,,, -NCGC00389786-02,,Nc1nc(Cl)nc2c1ncn2C1OC(CO)C(O)C1F,,-4.5238,-15.135,4.0,0,WDDPHFBMKLOVOX-UHFFFAOYSA-N,29.934865,,, -NCGC00479074-01,,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,,-4.9351,20.97,4.0,0,WDENQIQQYWYTPO-UHFFFAOYSA-N,11.612917,,, -NCGC00385799-01,,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CC(OC(C)=O)C3(C)C1C2)OC4(C)C,,-5.2351,26.468,2.4,0,WDGSJYYXVXQQHP-UHFFFAOYSA-N,5.820246,,, -NCGC00370983-02,,Cc1nc2cc(-c3cc(F)cc(C#N)c3)ccc2s1,,,0.0,4.0,0,WDHYUBIJZHYUOV-UHFFFAOYSA-N,,,, -NCGC00142623-05,,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,,,0.0,4.0,0,WDJUZGPOPHTGOT-UHFFFAOYSA-N,,,, -NCGC00384555-01,,CC1=CC(=O)[C@]2(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,,,0.0,4.0,0,WDMQLCVSWBENIY-UHFFFAOYSA-N,,,, -NCGC00380712-01,,COC(=O)C1C(c2ccc(O)cc2)C(C(=O)O)C1c1ccc(O)cc1,,-4.783,-18.75,4.0,0,WDMUSPSWMAOXCK-UHFFFAOYSA-N,16.481597,,, -NCGC00386337-05,,CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2,,,0.0,4.0,0,WDPFJWLDPVQCAJ-UHFFFAOYSA-N,,,, -NCGC00379234-02,,O=C(Nc1ccc(-c2ccncc2)cc1)N[C@H](CO)c1ccccc1,,,0.0,4.0,0,WDTFYYZHMRBVHK-UHFFFAOYSA-N,,,, -NCGC00371101-01,,O=[S+]([O-])(N[C@H]1CC[C@](c2cc(F)ccc2F)([S+](=O)([O-])c2ccc(Cl)cc2)CC1)C(F)(F)F,,-5.4238,11.399,4.0,0,WDZVWDXOIGQJIO-UHFFFAOYSA-N,3.768576,,, -NCGC00092364-06,,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1,,,0.0,4.0,0,WECKJONDRAUFDD-UHFFFAOYSA-N,,,, -NCGC00380237-01,,C=CC(C)(O)CCC=C(C)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.633,-23.439,4.0,0,WEHZDNHJZBEGME-UHFFFAOYSA-N,23.280875,,, -NCGC00169033-03,,C/C=C(\C)C(=O)O[C@H]1CC2C(=C1C)[C@H]1OC(=O)[C@](C)(O)[C@]1(O)[C@H](OC(=O)CCC)C[C@@]2(C)OC(C)=O,,-4.9351,14.513,4.0,0,WEJWYRUDUWBNIB-UHFFFAOYSA-N,11.612917,,, -NCGC00386761-02,,CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C,,-5.3738,15.539,4.0,0,WELBJLUKWAJOQV-UHFFFAOYSA-N,4.228412,,, -NCGC00380619-01,,C[C@@H]1CCC2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O,,-5.5351,22.5,1.4,0,WENVIACWNHYPLR-UHFFFAOYSA-N,2.917033,,, -NCGC00346808-12,,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,,-4.5738,-12.12,4.0,0,WEVYNIUIFUYDGI-UHFFFAOYSA-N,26.679476,,, -NCGC00384570-01,,CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.6238,-20.167,4.0,0,WEWBWVMTOYUPHH-UHFFFAOYSA-N,23.778108,,, -NCGC00384189-06,,COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC,,,0.0,4.0,0,WEXCGGWTIDNVNT-UHFFFAOYSA-N,,,, -NCGC00180848-02,,C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)C[C@]1(C)[C@@H](O)CC=C(C)[C@@H]21,,,0.0,4.0,0,WFAAGXPGVHXCKA-UHFFFAOYSA-N,,,, -NCGC00380820-01,,COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@@H](O)C(=O)CCC[C@H](C)OC2=O,,,0.0,4.0,0,WFIUAGOQGGAREU-UHFFFAOYSA-N,,,, -NCGC00385055-01,,C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]3[C@H]1OC(C)=O)C2(C)C,,,0.0,4.0,0,WFMPZQDIRPRCNA-UHFFFAOYSA-N,,,, -NCGC00183837-01,,O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21,,,0.0,4.0,0,WFNRNNUZFPVBSM-UHFFFAOYSA-N,,,, -NCGC00346614-07,,Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O,,-5.1738,14.626,4.0,0,WFSLJOPRIJSOJR-UHFFFAOYSA-N,6.701581,,, -NCGC00386138-01,,O=c1[nH]c(=O)n([C@H]2CCCO2)cc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c1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccnc1,,,0.0,4.0,0,WGGSYXQFYRWBEC-UHFFFAOYSA-N,,,, -NCGC00370906-01,,CC1(C)CC=C(c2cnc3ccccc3c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,,-5.8238,11.958,4.0,0,WGLMBRZXZDAQHP-UHFFFAOYSA-N,1.500297,,, -NCGC00384817-01,,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,,-4.9851,-18.499,4.0,0,WGMNBGJQXOIVGA-UHFFFAOYSA-N,10.350023,,, -NCGC00381338-01,,CC(C)[C@H]1CC[C@@]2(O)COC(=O)[C@H]2[C@@H]1/C=C(\CO)C(=O)O,,-4.6238,-15.331,4.0,0,WGNDRSIKIXVFLD-UHFFFAOYSA-N,23.778108,,, -NCGC00378896-02,,Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1,,-6.4738,-18.5,4.0,0,WGRQANOPCQRCME-UHFFFAOYSA-N,0.335875,,, -NCGC00169582-02,,COc1cc(O)cc2c1C(=O)OC(C)C2,,-4.6238,-17.882,4.0,0,WGUHOBJSLARYHD-UHFFFAOYSA-N,23.778108,,, -NCGC00389546-01,,CC(C)Oc1ccc(C(=O)NC(CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)cc1Cl,,,0.0,4.0,0,WHMXDBPHBVLYRC-UHFFFAOYSA-N,,,, -NCGC00381209-01,,CC1C2=CC(=O)OC2(O)CC2C1C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C1(O)C2(C)CCC(O)C1(C)C(=O)O,,-4.9007,-12.531,4.0,0,WHOBGBIOIFGGMR-UHFFFAOYSA-N,12.570207,,, -NCGC00015256-17,,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,,,0.0,4.0,0,WHTVZRBIWZFKQO-UHFFFAOYSA-N,,,, -NCGC00485358-01,,O=C(O)CC/C=C\C[C@H]1CO[C@@H](c2ccccc2Cl)O[C@H]1c1ccccc1O,,-4.6738,23.5,2.4,0,WHUIENZXNGAHQI-UHFFFAOYSA-N,21.192261,,, -NCGC00381306-01,,CC(=O)OC[C@]12C[C@H](OC(C)=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2,,-4.883,-16.691,4.0,0,WICDLKOHDNRYPM-UHFFFAOYSA-N,13.091798,,, -NCGC00371061-06,,CCC1=C(C)CN(C(=O)NCCc2ccc([S+](=O)([O-])NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,,,0.0,4.0,0,WIGIZIANZCJQQY-UHFFFAOYSA-N,,,, -NCGC00476170-04,,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,,-5.0238,13.816,4.0,0,WIJZXSAJMHAVGX-UHFFFAOYSA-N,9.466235,,, -NCGC00381046-01,,C/C(=C\CC[C@@H](C)[C@H]1CC(O)[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](OC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CC[C@@]45C[C@@]35CC(O)[C@]12C)C(=O)O,,-5.8507,10.487,4.0,0,WIKNHJPJHDNAME-UHFFFAOYSA-N,1.4104,,, -NCGC00386004-01,,C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@]4(CC3C[C@H]12)C(=O)O[C@H]1C[C@@H](C)C(CCC(C)=O)=CC[C@H]14,,,0.0,4.0,0,WJIPAPYZRBJZDU-UHFFFAOYSA-N,,,, -NCGC00380654-01,,COc1cc(/C=C/C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O,,-4.7351,-17.374,4.0,0,WJKBOZUMKGXZHT-UHFFFAOYSA-N,18.405232,,, -NCGC00390609-01,,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1,,,0.0,4.0,0,WJLRTFJPHDSXAF-UHFFFAOYSA-N,,,, -NCGC00385286-01,,O=C(/C=C/c1ccc(O)cc1)OC[C@@]1(O)C=C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,,,0.0,4.0,0,WJPRKOJNQIZCGY-UHFFFAOYSA-N,,,, -NCGC00346617-09,,Cc1ncc(-c2ccnc(Nc3ccc([S+](C)(=O)[O-])cc3)n2)n1C(C)C,,,0.0,4.0,0,WJRRGYBTGDJBFX-UHFFFAOYSA-N,,,, -NCGC00380865-01,,CC(=O)OC12CC(C)C(O)C1/C=C(/COC1OC(CO)C(O)C(O)C1O)CCC1C(/C=C(\C)C2=O)C1(C)C,,,0.0,4.0,0,WJZFXCPBSLOUNH-UHFFFAOYSA-N,,,, -NCGC00385234-01,,C=C1CCC2[C@](C)(CO)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O,,,0.0,4.0,0,WKKBRRFSRMDTJB-UHFFFAOYSA-N,,,, -NCGC00347419-02,,COc1ccc([C@H]2Cc3cccc(O)c3C(=O)O2)cc1OC,,,0.0,4.0,0,WKNXOKHAEDTQCX-UHFFFAOYSA-N,,,, -NCGC00347562-02,,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,,,0.0,4.0,0,WKUOPGZYLRFCHJ-UHFFFAOYSA-N,,,, -NCGC00386255-01,,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,,,0.0,4.0,0,WKWOJBUWWZTUQV-UHFFFAOYSA-N,,,, -NCGC00380396-01,,C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](O)[C@@H]1C,,-4.6238,-15.935,4.0,0,WKZMDQXEUJZALS-UHFFFAOYSA-N,23.778108,,, -NCGC00483926-01,,COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)nc1,,,0.0,4.0,0,WLAVZAAODLTUSW-UHFFFAOYSA-N,,,, -NCGC00168838-03,,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12,,-4.7351,-14.799,4.0,0,WLCHQSHZHFLMJH-UHFFFAOYSA-N,18.405232,,, -NCGC00386746-01,,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1,,,0.0,4.0,0,WLLOFQROROXOMO-UHFFFAOYSA-N,,,, -NCGC00370710-02,,O=C(COc1ccc2ccccc2c1Br)Nc1cccnc1,,-4.3738,11.912,4.0,0,WLLRAGBPCSOJNH-UHFFFAOYSA-N,42.284121,,, -NCGC00386273-01,,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)OC([C@H]2C)[C@]1(C)O,,-5.0238,10.256,4.0,0,WLOHNSSYAXHWNR-UHFFFAOYSA-N,9.466235,,, -NCGC00385961-01,,COc1cc(O)c2c(c1Cl)CC(C)OC2=O,,-4.6738,-10.558,4.0,0,WLUQQWRUOSZKGN-UHFFFAOYSA-N,21.192261,,, -NCGC00390641-01,,Cc1nnc(-c2sc(NC(=O)[C@H](C(C)C)n3c(=O)[nH]c4ccccc4c3=O)nc2C)o1,,-5.5238,9.614,4.0,0,WLZPFTDEZWQURF-UHFFFAOYSA-N,2.993486,,, -NCGC00381223-01,,CC1(C(=O)O)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1,,-5.2969,26.985,2.4,0,WLZSOFWXYPEZCP-UHFFFAOYSA-N,5.048187,,, -NCGC00386006-01,,COc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O,,-4.7351,14.719,4.0,0,WMABCPOXSNGIJO-UHFFFAOYSA-N,18.405232,,, -NCGC00384814-01,,CC(O)/C=C/C1(O)C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)CC1(C)C,,-4.9851,-13.491,4.0,0,WMBODJDHWWGSJT-UHFFFAOYSA-N,10.350023,,, -NCGC00381137-01,,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,,,0.0,4.0,0,WMCABLVRLBSENI-UHFFFAOYSA-N,,,, -NCGC00189393-09,,O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1,,,0.0,4.0,0,WMCOYUSJXXCHFH-UHFFFAOYSA-N,,,, -NCGC00380705-01,,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1,,,0.0,4.0,0,WMLRTRFMHRJCCS-UHFFFAOYSA-N,,,, -NCGC00485144-01,,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)NCCCN2CCC(c3cccc(OC)c3)CC2)c1,,-5.1238,23.132,4.0,0,WMYSXJSJXZFODY-UHFFFAOYSA-N,7.519298,,, -NCGC00371010-02,,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCC(=O)O)no2)cc1C#N,,-4.4238,13.176,4.0,0,WNDDDFYFTSGSEC-UHFFFAOYSA-N,37.685762,,, -NCGC00385845-01,,C[C@]1(CO)CCC[C@]2(C)C3=C(CCC12)COC3,,-4.6738,-11.268,4.0,0,WNLDVGWQXMRYIC-UHFFFAOYSA-N,21.192261,,, -NCGC00381049-01,,C=C1OC2CC(C(=O)O)C=CC2NC1=O,,-4.5738,-13.426,4.0,0,WNMPQEGJLZLCFC-UHFFFAOYSA-N,26.679476,,, -NCGC00402231-02,,Cc1cccc(C)c1OCc1cc(C(=O)N2CCC(c3ccncc3)CC2)no1,,,0.0,4.0,0,WNSNPYIHDMIFOO-UHFFFAOYSA-N,,,, -NCGC00370775-02,,N[S+](=O)([O-])c1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1,,,0.0,4.0,0,WNUQCGWXPNGORO-UHFFFAOYSA-N,,,, -NCGC00378710-01,,OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1,,,0.0,4.0,0,WONBUILDJNKYCB-UHFFFAOYSA-N,,,, -NCGC00371014-01,,CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(CO[C@H]3CCCNC3)c21,,,0.0,4.0,0,WONPMIMNXYCXKK-UHFFFAOYSA-N,,,, -NCGC00347407-02,,CC1C(=O)OCC2=CCN3CCC(OC(=O)C(C)(O)C1(C)O)C23,,,0.0,4.0,0,WOPYGCANEAIOEM-UHFFFAOYSA-N,,,, -NCGC00263198-07,,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O,,-4.3738,-12.489,4.0,0,WOSKHXYHFSIKNG-UHFFFAOYSA-N,42.284121,,, -NCGC00181351-05,,CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,,,0.0,4.0,0,WOWJIWFCOPZFGV-UHFFFAOYSA-N,,,, -NCGC00381102-01,,CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,,-5.3969,28.441,2.4,0,WOXFKHSZHQXBRF-UHFFFAOYSA-N,4.009917,,, -NCGC00386253-01,,CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2C(=O)NC(N)=NC21,,,0.0,4.0,0,WOYMKPDUYXLKCX-UHFFFAOYSA-N,,,, -NCGC00390682-01,,CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl,,,0.0,4.0,0,WPALTCMYPARVNV-UHFFFAOYSA-N,,,, -NCGC00386862-01,,Cc1ccc(N2CCN([S+](=O)([O-])N3CCCCC3)CC2)c(C)c1,,-8.0738,-12.5,4.0,0,WPBRWZIGDANJAJ-UHFFFAOYSA-N,0.008437,,, -NCGC00390361-01,NCGC00485374-01,COc1cccc(CN(C(=O)CC(C)(C)C)C2CC(C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1,COc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@H](C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1,,23.213,1.4,0,WPHXYKUPFJRJDK-UHFFFAOYSA-N,6.701581, 5.972791,, -NCGC00385794-01,,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,,-5.7351,11.0,4.0,0,WPKQVDYSPWCVGM-UHFFFAOYSA-N,1.840523,,, -NCGC00386146-02,,CC(C)(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@@H](O)CC2)c(C(=O)O)s1,,-5.3738,32.0,3.0,0,WPMJNLCLKAKMLA-UHFFFAOYSA-N,4.228412,,, -NCGC00384513-01,,CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@H]3C2)O[C@@H](C)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,WPNLWBRKPZXVGD-UHFFFAOYSA-N,,,, -NCGC00370984-01,,COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1,,-5.3738,25.5,1.4,0,WPOXAFXHRJYEIC-UHFFFAOYSA-N,4.228412,,, -NCGC00385051-01,,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc(O)cc1/C=C/c1ccccc1,,,0.0,4.0,0,WPPYDDRXZLFEFL-UHFFFAOYSA-N,,,, -NCGC00378733-02,,CCCc1c(C(C)C)nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1O,,-4.4738,-12.252,4.0,0,WPUCRISSEKWRQP-UHFFFAOYSA-N,33.587471,,, -NCGC00378864-01,,CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncccn2)C3)cc1,,-5.5238,12.237,4.0,0,WQBAZXIQANTUOY-UHFFFAOYSA-N,2.993486,,, -NCGC00370901-01,,Cc1ccc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)cc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c1c(OC2OC(CO)C(O)C(O)C2O)ccc(O)c1C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,WQQJTVODGXZMHF-UHFFFAOYSA-N,,,, -NCGC00378587-01,,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1,,,0.0,4.0,0,WQTKNBPCJKRYPA-UHFFFAOYSA-N,,,, -NCGC00384899-01,,COc1ccc(C(=O)O[C@H]2C=COC=C3C=C4C(=O)N(C)C(=S)C(=O)N4[C@@H]32)cc1Oc1cc(C=O)ccc1O,,,0.0,4.0,0,WRIFWCQWEAILFB-UHFFFAOYSA-N,,,, -NCGC00485382-01,,CC(=O)O[C@H]1CN2CCC1CC2,,,0.0,4.0,0,WRJPSSPFHGNBMG-UHFFFAOYSA-N,,,, -NCGC00347948-11,,Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccccc3)SCC4)sc2c1,,,0.0,4.0,0,WRKPZSMRWPJJDH-UHFFFAOYSA-N,,,, -NCGC00262931-02,,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1,,-4.5238,15.607,4.0,0,WRNXUQJJCIZICJ-UHFFFAOYSA-N,29.934865,,, -NCGC00385201-01,,CC(CCC1(O)OC2CC3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(O)CC5(C)C4CCC3(C)C2C1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-5.7469,15.813,4.0,0,WROHFEWGWYQNPP-UHFFFAOYSA-N,1.791164,,, -NCGC00370962-01,,COc1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1,,,0.0,4.0,0,WRTXEGOLODUQIE-UHFFFAOYSA-N,,,, -NCGC00485120-01,,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=O)CC[C@@H]12,,,0.0,4.0,0,WSCUHXPGYUMQEX-UHFFFAOYSA-N,,,, -NCGC00389194-01,NCGC00015267-12,CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,,-5.5955,4.0,0,WSEQXVZVJXJVFP-UHFFFAOYSA-N,, 42.284121,, -NCGC00389197-01,,COc1cccc(-c2cc(F)ccc2C2Cc3nc(N)nc(C)c3C(=O)N2)n1,,,0.0,4.0,0,WSMQUUGTQYPVPD-UHFFFAOYSA-N,,,, -NCGC00381230-01,,C/C=C(\C)C(=O)OC1C2(O)CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C(C)(C2=O)C(C(OC(C)=O)C(=O)OC)C1(C)C,,,0.0,4.0,0,WTAMGABZURYMPQ-UHFFFAOYSA-N,,,, -NCGC00385084-01,,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,,,0.0,4.0,0,WTCVROXOIQEIRC-UHFFFAOYSA-N,,,, -NCGC00347842-02,,C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC(C)CC(=O)O,,,0.0,4.0,0,WTDIRAZPDUAJEB-UHFFFAOYSA-N,,,, -NCGC00346463-02,,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)[S+](C)(=O)[O-])c(C3CC3)cc12,,,0.0,4.0,0,WTDWVLJJJOTABN-UHFFFAOYSA-N,,,, -NCGC00385347-01,,C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC1=CCOC1=O,,,0.0,4.0,0,WTKBZJAWPZXKJU-UHFFFAOYSA-N,,,, -NCGC00183830-01,,COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl,,-4.9238,15.165,4.0,0,WTOVRSWDBLIFHU-UHFFFAOYSA-N,11.917284,,, -NCGC00168836-03,,CC12CC34CC(O)C5C(CO)(CO)CC(=O)CC5(C)C3CC1C2C4,,,0.0,4.0,0,WTOYNGQRGOLPNU-UHFFFAOYSA-N,,,, -NCGC00169882-02,,CC1CCCC[C@H]2C(=O)C=C[C@H](O)[C@@H]2CC(=O)O1,,,0.0,4.0,0,WTQWDNIIFGEBSZ-UHFFFAOYSA-N,,,, -NCGC00485098-01,,CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2,,,0.0,4.0,0,WTQYWNWRJNXDEG-UHFFFAOYSA-N,,,, -NCGC00380124-01,,CC(=O)NC1C(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)O)CCC45C)CCC3O2)OC(CO)C(O)C1O,,-5.7507,11.0,4.0,0,WTTUCZFXXPBCMB-UHFFFAOYSA-N,1.775589,,, -NCGC00385192-01,,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,,-5.4351,12.347,4.0,0,WTURHHSEHGCTBS-UHFFFAOYSA-N,3.672327,,, -NCGC00380598-01,,CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C(=O)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,,-4.9007,-10.357,4.0,0,WTVZRLMVNARECX-UHFFFAOYSA-N,12.570207,,, -NCGC00372509-03,,CCNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1,,-4.7238,-15.132,4.0,0,WUCYRTXFXRZKSV-UHFFFAOYSA-N,18.887623,,, -NCGC00370842-04,,Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1,,,0.0,4.0,0,WUDBUIUHVNECTM-UHFFFAOYSA-N,,,, -NCGC00386409-01,,O=C(O)CSc1cc(N[S+](=O)([O-])c2ccc(Br)cc2)c2ccccc2c1O,,-5.2738,92.962,2.1,1,WUGANDSUVKXMEC-UHFFFAOYSA-N,5.323255,,, -NCGC00385207-01,,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1,,-4.9007,40.518,3.0,0,WUGDNVYHMVWTAP-UHFFFAOYSA-N,12.570207,,, -NCGC00371020-01,,CN1CC2CN(c3ccc4oc5ccccc5c(=O)c4c3)CC2C1,,-4.7851,18.5,4.0,0,WUJHMDPPANTBTQ-UHFFFAOYSA-N,16.403681,,, -NCGC00378735-01,,Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1,,,0.0,4.0,0,WUKMIBOGGXMBAC-UHFFFAOYSA-N,,,, -NCGC00386693-01,,COc1cccc(-c2cn(-c3ccc(CCN4CCC(O)CC4)cc3)c3ncnc(N)c23)c1,,-5.2738,19.914,4.0,0,WUPXZZWTHIZICK-UHFFFAOYSA-N,5.323255,,, -NCGC00380703-01,,CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O,,,0.0,4.0,0,WUTLOXOGFQPKLT-UHFFFAOYSA-N,,,, -NCGC00263645-02,,CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,,-4.5738,-13.011,4.0,0,WUUGFSXJNOTRMR-UHFFFAOYSA-N,26.679476,,, -NCGC00484068-01,,COc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OC,,,0.0,4.0,0,WUYOECAJFJFUFC-UHFFFAOYSA-N,,,, -NCGC00380735-01,,CC1=C2C[C@@]3(C)C(CCC[C@@H]3C)C(O)C2(O)OC1=O,,,0.0,4.0,0,WVFNARDJAJTRAI-UHFFFAOYSA-N,,,, -NCGC00384187-01,,CC(C)Nc1nc(Nc2ccccc2)nc(-c2ccccc2)n1,,,0.0,4.0,0,WVHMNCOFPWFUMF-UHFFFAOYSA-N,,,, -NCGC00380733-01,,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1COC2=O,,,0.0,4.0,0,WVJWALIKYTWYOP-UHFFFAOYSA-N,,,, -NCGC00387863-04,,CC(C)N1N/C(=C2\C=c3cc(O)ccc3=N2)c2c(N)ncnc21,,-5.5738,32.829,2.4,0,WVLRJUVANZIGFW-UHFFFAOYSA-N,2.667948,,, -NCGC00183048-01,,CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1,,-4.783,26.391,4.0,0,WVPAABNYMHNFJG-UHFFFAOYSA-N,16.481597,,, -NCGC00384641-01,,C/C=C(/C)C(=O)O[C@H]1C[C@]2(C)O[C@@H]2[C@@H](OC(C)=O)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12,,,0.0,4.0,0,WVPPLOSRTXOZAP-UHFFFAOYSA-N,,,, -NCGC00380147-01,,COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(CO)C4CCC12C,,-4.8851,39.605,3.0,0,WVSSNUZLIYYGTF-UHFFFAOYSA-N,13.029907,,, -NCGC00263103-10,,CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,,,0.0,4.0,0,WVUNYSQLFKLYNI-UHFFFAOYSA-N,,,, -NCGC00263172-09,,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1,,-4.7238,31.5,3.0,0,WVXNSAVVKYZVOE-UHFFFAOYSA-N,18.887623,,, -NCGC00380384-01,,CC1(C)CCC[C@@]2(C)C1[C@H](OC(=O)/C=C/C=C/C(=O)O)C=C1COC(=O)[C@@]12O,,,0.0,4.0,0,WWELYLJKFRXUQW-UHFFFAOYSA-N,,,, -NCGC00386924-03,,Cc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2)cc1,,-5.2238,17.5,4.0,0,WWJKJCDOYFKZBJ-UHFFFAOYSA-N,5.972791,,, -NCGC00168799-03,,COC(=O)[C@@]1(O)C=CC[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C,,-4.833,-10.0,4.0,0,WWNYZTBMVRRLJM-UHFFFAOYSA-N,14.689239,,, -NCGC00386305-05,,O=C(N[S+](=O)([O-])c1ccc(Br)s1)c1ccc(Cl)cc1Cl,,,0.0,4.0,0,WWONFUQGBVOKOF-UHFFFAOYSA-N,,,, -NCGC00378914-01,,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl,,,0.0,4.0,0,WWQTWEWAPUCDDZ-UHFFFAOYSA-N,,,, -NCGC00385099-01,,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,WWVATHTYIDDAQF-UHFFFAOYSA-N,,,, -NCGC00385603-01,,OC[C@H]1O[C@@H](Oc2cc(O)cc(-c3cc4ccc(O)cc4o3)c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c1c(O)cc2oc3cc(C)cc(O)c3c2c1C,,,0.0,4.0,0,WXCWCGGJYLUDJP-UHFFFAOYSA-N,,,, -NCGC00356803-12,,CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O,,,0.0,4.0,0,WXRGFPHDRFQODR-UHFFFAOYSA-N,,,, -NCGC00021761-06,,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,,,0.0,4.0,0,WXURHACBFYSXBI-UHFFFAOYSA-N,,,, -NCGC00379065-03,,COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N,,,0.0,4.0,0,WXXSNCNJFUAIDG-UHFFFAOYSA-N,,,, -NCGC00262533-03,,CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32,,,0.0,4.0,0,WYJAPUKIYAZSEM-UHFFFAOYSA-N,,,, -NCGC00408890-01,,Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1,,,0.0,4.0,0,WYJCYXOCHXWTHG-UHFFFAOYSA-N,,,, -NCGC00169689-02,,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C,,-5.6969,12.394,4.0,0,WYQVAPGDARQUBT-UHFFFAOYSA-N,2.009719,,, -NCGC00169930-02,,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,,-5.1007,-18.231,4.0,0,WYUMOABRAAEBAO-UHFFFAOYSA-N,7.931265,,, -NCGC00370891-01,,COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC,,-5.0738,17.253,4.0,0,WYVBISCFCHREDA-UHFFFAOYSA-N,8.436791,,, -NCGC00015766-16,,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,,,0.0,4.0,0,WYWIFABBXFUGLM-UHFFFAOYSA-N,,,, -NCGC00169456-02,,CC(C)(O)[C@@H]1CC[C@]2(CO)[C@@H](O)CC[C@](C)(O)[C@H]2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-5.0351,-19.629,4.0,0,WYZMMUAUJZZQCB-UHFFFAOYSA-N,9.224468,,, -NCGC00385500-01,,CC(C)CC(=O)OC[C@H]1O[C@@](COC(=O)CC(C)C)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1O,,-5.1507,18.973,4.0,0,WYZSLJFHERMCAN-UHFFFAOYSA-N,7.068747,,, -NCGC00159506-05,,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,,,0.0,4.0,0,WZHCOOQXZCIUNC-UHFFFAOYSA-N,,,, -NCGC00179528-04,,N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O,,,0.0,4.0,0,WZNJWVWKTVETCG-UHFFFAOYSA-N,,,, -NCGC00408795-01,,Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1,,,0.0,4.0,0,WZRCQWQRFZITDX-UHFFFAOYSA-N,,,, -NCGC00389226-01,,CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1,,-5.3738,14.766,4.0,0,WZRFLSDVFPIXOV-UHFFFAOYSA-N,4.228412,,, -NCGC00385123-01,,CC(=O)OC12C(O)C(C)C3(O)C4C=C(C)C(=O)C4CC(CO)=CC3C1C2(C)C,,-4.7351,16.999,4.0,0,WZYGIALDVOKLLL-UHFFFAOYSA-N,18.405232,,, -NCGC00381358-01,,CC1(C(=O)O)CCCC2(C)C3=CCC4CC3(CCC12)CC4CO,,-4.783,-12.116,4.0,0,XAFFBHRHOULDSM-UHFFFAOYSA-N,16.481597,,, -NCGC00385038-01,,C=C1C(=O)OC2CC3(C)C(O)C(=O)C=C(C)C3CC12,,,0.0,4.0,0,XAFJIIZCMNHLRS-UHFFFAOYSA-N,,,, -NCGC00408889-01,,C=C(C)Cn1c(SCC(=O)c2cccs2)nc2sc3c(c2c1=O)CCCC3,,-4.9738,-10.259,4.0,0,XAKJIQPEGSCYIP-UHFFFAOYSA-N,10.621291,,, -NCGC00379229-03,,O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)c(F)c1,,,0.0,4.0,0,XAPVAKKLQGLNOY-UHFFFAOYSA-N,,,, -NCGC00386704-01,,O=C(c1ccc(N[S+](=O)([O-])c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1,,,0.0,4.0,0,XAYGBKHKBBXDAK-UHFFFAOYSA-N,,,, -NCGC00390409-01,,COc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1,,-5.5238,11.0,4.0,0,XBEMZEZVTNPLQI-UHFFFAOYSA-N,2.993486,,, -NCGC00379223-01,,N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1,,,0.0,4.0,0,XBJCNHGQFJFCOY-UHFFFAOYSA-N,,,, -NCGC00386348-01,,CSc1cccc(NC2=NC3C(C=N2)C=C(c2c(Cl)cccc2Cl)C(=O)N3C)c1,,,0.0,4.0,0,XBJVUZASONIJRS-UHFFFAOYSA-N,,,, -NCGC00380713-01,,COC1/C=C/C(C)(O)C(SCC(N)C(=O)O)CC(=O)OC(C)C(C)CC/C=C/1C,,,0.0,4.0,0,XBLHNZRXAORYAC-UHFFFAOYSA-N,,,, -NCGC00485075-01,,COc1cc2nc(N3CCN(C(=O)c4ccco4)C4CCCCC43)nc(N)c2cc1OC,,-4.9238,15.836,4.0,0,XBRXTUGRUXGBPX-UHFFFAOYSA-N,11.917284,,, -NCGC00381098-01,,COc1ccc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2ccc(/C=C/CO)cc2OC)cc1O,,-4.7351,-17.296,4.0,0,XBTCTDQFKYYTLT-UHFFFAOYSA-N,18.405232,,, -NCGC00485405-01,,CC(=O)N[C@H]1CCN(c2ccc(C3=NOC(CN[S+](=O)([O-])C(C)C)C3)cc2F)C1,,-4.4238,12.78,4.0,0,XCANXEILGPMNGT-UHFFFAOYSA-N,37.685762,,, -NCGC00386346-05,,CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F,,,0.0,4.0,0,XCFLWTZSJYBCPF-UHFFFAOYSA-N,,,, -NCGC00484799-01,,Cc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1sccc12,,-4.8238,-14.247,4.0,0,XCFRUAOZMVFDPQ-UHFFFAOYSA-N,15.002972,,, -NCGC00379128-01,,O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1,,,0.0,4.0,0,XCHIZTUBUXZESJ-UHFFFAOYSA-N,,,, -NCGC00379069-03,,N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1,,,0.0,4.0,0,XCPPIJCBCWUBNT-UHFFFAOYSA-N,,,, -NCGC00379193-01,,CC(C)(C)Nc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N,,-4.4238,91.823,3.0,0,XDEFNAWAKYQBQY-UHFFFAOYSA-N,37.685762,,, -NCGC00163426-02,,CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,,0.0,4.0,0,XDHNQDDQEHDUTM-UHFFFAOYSA-N,,,, -NCGC00381752-06,,COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1,,,0.0,4.0,0,XDLYKKIQACFMJG-UHFFFAOYSA-N,,,, -NCGC00384705-01,,C=CC(C)(O)CC/C=C(\C)C(=O)OC1C(O)C(CO)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(COC7OCC(OC(C)=O)C(O)C7OC7OC(COC(C)=O)C(O)C(O)C7OC(C)=O)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)C(O)C3O)C1OC1OCC(OC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C1O,,,0.0,4.0,0,XDSAOPQKLCNCGB-UHFFFAOYSA-N,,,, -NCGC00389336-01,,NC(=O)C(CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)[S+](=O)([O-])c1ccc(Cl)cc1,,,0.0,4.0,0,XEAOPVUAMONVLA-UHFFFAOYSA-N,,,, -NCGC00091905-05,,COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1,,-4.5238,-14.554,4.0,0,XEAQIWGXBXCYFX-UHFFFAOYSA-N,29.934865,,, -NCGC00345797-02,,CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O,,-4.5238,30.575,2.4,0,XEOSTBFUCNZKGS-UHFFFAOYSA-N,29.934865,,, -NCGC00169678-02,,C[C@]12CCC[C@](C)(C(=O)O)C1CCC13C=C(CO)C(CCC12)C3,,-4.583,-11.45,4.0,0,XEQHVCXFKPCQNM-UHFFFAOYSA-N,26.121572,,, -NCGC00386759-01,,O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1,,-5.5238,15.883,4.0,0,XERATECPNBWJFP-UHFFFAOYSA-N,2.993486,,, -NCGC00385365-01,,CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12,,-4.25,22.535,4.0,0,XEVQXKKKAVVSMW-UHFFFAOYSA-N,56.234133,,, -NCGC00379072-02,,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1,,,0.0,4.0,0,XFALPSLJIHVRKE-UHFFFAOYSA-N,,,, -NCGC00189130-09,,COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1,,-5.3238,9.961,4.0,0,XFAXSWXKPQWHDW-UHFFFAOYSA-N,4.744356,,, -NCGC00380894-01,,CC(=O)OC1C(O)C(C)=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12,,-4.733,35.0,2.2,1,XFCLFWWTDWKJAH-UHFFFAOYSA-N,18.492656,,, -NCGC00378762-01,,CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1,,-5.2238,-11.693,4.0,0,XFFITGBWVLQNCD-UHFFFAOYSA-N,5.972791,,, -NCGC00380688-01,,CC(=O)c1ccc2c(c1)C(O)C(C(C)(C)O)O2,,-4.7738,-11.332,4.0,0,XFIALOBGPJCAMB-UHFFFAOYSA-N,16.833612,,, -NCGC00385115-01,,Cc1cc(O)c(C(C)C)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.833,-16.461,4.0,0,XFPSRAYOBUHKRV-UHFFFAOYSA-N,14.689239,,, -NCGC00485100-01,,CCN1CC2(COC)C3[C@@H](OC)C4C1C3(C1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)C1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](OC)C[C@H]2O,,,0.0,4.0,0,XFSBVAOIAHNAPC-UHFFFAOYSA-N,,,, -NCGC00159455-14,,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,,-5.3738,16.359,4.0,0,XGALLCVXEZPNRQ-UHFFFAOYSA-N,4.228412,,, -NCGC00390841-01,,COc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1,,,0.0,4.0,0,XGBOARWPNSLLHZ-UHFFFAOYSA-N,,,, -NCGC00386657-01,,CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1,,-5.5238,22.966,1.4,0,XGGTZCKQRWXCHW-UHFFFAOYSA-N,2.993486,,, -NCGC00013917-09,,O=[S+]([O-])(O)c1ccc2cc(/N=N/c3cc([S+](=O)([O-])O)c4cccnc4c3O)ccc2c1,,,0.0,4.0,0,XGMFVZOKHBRUTL-UHFFFAOYSA-N,,,, -NCGC00384504-01,,C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\CO)CC[C@@H]12,,,0.0,4.0,0,XGODCDTVQAHYAH-UHFFFAOYSA-N,,,, -NCGC00346627-08,,Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn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c1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,,,0.0,4.0,0,XHOLNRLADUSQLD-UHFFFAOYSA-N,,,, -MLS000109973-02,,COc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1,,,0.0,4.0,0,XHSHENTWTOWZHA-UHFFFAOYSA-N,,,, -NCGC00181023-04,,Cc1ccc2nc(N)nc(O)c2c1Sc1ccncc1,,-4.7238,-9.866,4.0,0,XHWRWCSCBDLOLM-UHFFFAOYSA-N,18.887623,,, -NCGC00346557-02,,Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1,,,0.0,4.0,0,XIESSJVMWNJCGZ-UHFFFAOYSA-N,,,, -NCGC00016804-03,,O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1,,,0.0,4.0,0,XILVEPYQJIOVNB-UHFFFAOYSA-N,,,, -NCGC00180408-03,,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O,,-5.2007,-19.047,4.0,0,XIPQZLUSSJDAIC-UHFFFAOYSA-N,6.300027,,, -NCGC00385053-01,,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12,,,0.0,4.0,0,XIVYFPUTCCJWCJ-UHFFFAOYSA-N,,,, -NCGC00385538-01,,CC(=O)O[C@H]1[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@@H](OC(=O)CO)[C@]2(OC(C)=O)C[C@H]3C(=O)C(C)(C)C[C@@H]3[C@@]1(C)[C@H]2OC(C)=O,,-5.2007,18.5,4.0,0,XIZUZZXWYLTRAC-UHFFFAOYSA-N,6.300027,,, -NCGC00371097-01,,CC(C)(Cc1ccccc1)NCC(O)c1ccc(O)c(N[S+](C)(=O)[O-])c1,,,0.0,4.0,0,XJBCFFLVLOPYBV-UHFFFAOYSA-N,,,, -NCGC00485051-01,,CCNC1(C(N)=O)CN(c2nc(C)nc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)C1,,-4.9238,33.18,2.2,1,XJFUIILGVMOOHV-UHFFFAOYSA-N,11.917284,,, -NCGC00380367-01,,COc1cc(CCc2ccccc2)c(C(=O)O)c2c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c1cc(O)cc(C)c1C(=O)OC1C(CO)OC(OC2C(O)C(O)C(O)C(O)C2O)C(O)C1O,,,0.0,4.0,0,XJOKJGJIQOUXDC-UHFFFAOYSA-N,,,, -NCGC00387223-01,,c1cncc(OC[C@@H]2CCN2)c1,,,0.0,4.0,0,XKFMBGWHHBCWCD-UHFFFAOYSA-N,,,, -NCGC00378918-01,,N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1,,,0.0,4.0,0,XKHXPTSUVPZYDW-UHFFFAOYSA-N,,,, -NCGC00380725-01,,C=C[C@@]1(C)C=C2C(=O)C(O)=C3[C@](C)(C(=O)O)CC[C@@H]4C[C@]34[C@]2(O)C(=O)C1,,-4.833,27.159,2.4,0,XKJPVKHJPNQLKG-UHFFFAOYSA-N,14.689239,,, -NCGC00387092-02,,CCN(CC)Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@@H]2CCNC2)cc1,,,0.0,4.0,0,XKPJTOHUPQWSOJ-UHFFFAOYSA-N,,,, -NCGC00380975-01,,COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(OC)cc2c(c1O)C1CCC(O)C(C)(O2)O1,,-4.9851,34.256,3.0,0,XKQFWJXMPAGPGP-UHFFFAOYSA-N,10.350023,,, -NCGC00386502-01,,CN1CCN(C2=Nc3ccccc3Nc3ccc(O[S+](=O)([O-])C(F)(F)F)cc32)CC1,,-5.0738,18.336,4.0,0,XKXPMSXRABANAG-UHFFFAOYSA-N,8.436791,,, -NCGC00371139-12,,Cc1cc(C)nc(N[S+](=O)([O-])c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1,,,0.0,4.0,0,XKZDWYDHEBCGCG-UHFFFAOYSA-N,,,, -NCGC00380941-01,,CC1(C)CCCC2(C)C1CC=C1C(=O)OC(O)C12O,,-4.6738,-11.777,4.0,0,XLGNZQXMDVSKOV-UHFFFAOYSA-N,21.192261,,, -NCGC00379030-01,,CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2,,,0.0,4.0,0,XLIIRNOPGJTBJD-UHFFFAOYSA-N,,,, -NCGC00380599-01,,C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(O)cc(OC)c(O)c1C)C2,,-4.7351,-16.136,4.0,0,XLOJLWAYOTYURW-UHFFFAOYSA-N,18.405232,,, -NCGC00485258-01,,CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14,,-5.5238,8.633,4.0,0,XLTANAWLDBYGFU-UHFFFAOYSA-N,2.993486,,, -NCGC00381364-02,,CC(C)C1NC(=O)C2CCCN2C1=O,,,0.0,4.0,0,XLUAWXQORJEMBD-UHFFFAOYSA-N,,,, -NCGC00485948-01,,O=C(C1=CCN2c3c(cccc31)OC[C@H]2CN1CCOCC1)c1cccc2ccccc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c1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)ccc(C#N)c1Cl,,,0.0,4.0,0,XMBUPPIEVAFYHO-UHFFFAOYSA-N,,,, -NCGC00385105-01,,COc1cc(/C=C/C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1O,,,0.0,4.0,0,XMBZZLUIFFOAHR-UHFFFAOYSA-N,,,, -NCGC00183845-01,,Nc1c(NC/C=C\COc2cc(CN3CCCCC3)ccn2)c(=O)c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c1ccccc1)CC1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1,,-5.7238,18.479,4.0,0,XMQODGUTLZXUGZ-UHFFFAOYSA-N,1.888762,,, -NCGC00379149-01,,CCOc1ccc(-n2c(C(C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1,,-5.0738,15.218,4.0,0,XMRGQUDUVGRCBS-UHFFFAOYSA-N,8.436791,,, -NCGC00387725-05,,Cc1nn(C)c(COc2ccc(N3CCN([S+](=O)([O-])N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12,,,0.0,4.0,0,XMVAWGSQPHFXKU-UHFFFAOYSA-N,,,, -NCGC00378653-02,,COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12,,-4.5238,36.0,2.4,0,XNBRWUQWSKXMPW-UHFFFAOYSA-N,29.934865,,, -NCGC00386930-01,,Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl,,,0.0,4.0,0,XNCQMFVABACABG-UHFFFAOYSA-N,,,, -NCGC00370815-01,,O=[S+]([O-])(c1cccc2ccccc12)n1ccc2ccc(N3CCN4CCCC4C3)cc21,,-4.6738,24.951,2.4,0,XNELKPKYCQGGFW-UHFFFAOYSA-N,21.192261,,, -NCGC00347279-04,,c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1,,,0.0,4.0,0,XNFHHOXCDUAYSR-UHFFFAOYSA-N,,,, -NCGC00015325-04,,Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,,,0.0,4.0,0,XNKLLVCARDGLGL-UHFFFAOYSA-N,,,, -NCGC00390267-02,,COc1cccc(NCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1,,,0.0,4.0,0,XNLTWMQBJFWQOU-UHFFFAOYSA-N,,,, -NCGC00378785-01,,COc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1,,-4.8238,10.747,4.0,0,XNMUICFMGGQSMZ-UHFFFAOYSA-N,15.002972,,, -NCGC00180203-02,,CO[C@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)C2[C@@H]1OC3=O,,-4.833,23.06,2.4,0,XNPVHIQPSAZTLC-UHFFFAOYSA-N,14.689239,,, -NCGC00385152-01,,CC(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,,-6.0475,24.5,2.4,0,XNRKDQAHYBHQDY-UHFFFAOYSA-N,0.896496,,, -NCGC00485023-01,,N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl,,-5.5738,13.367,4.0,0,XNULRSOGWPFPBL-UHFFFAOYSA-N,2.667948,,, -NCGC00380805-01,,C[C@H]1CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)C3C[C@]12C(=O)N4C,,,0.0,4.0,0,XNXXZRQPTAQILV-UHFFFAOYSA-N,,,, -NCGC00169522-02,,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,,,0.0,4.0,0,XOJVHLIYNSOZOO-UHFFFAOYSA-N,,,, -NCGC00387257-01,,N#Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2ncnc(N)c12,,,0.0,4.0,0,XOKJUSAYZUAMGJ-UHFFFAOYSA-N,,,, -NCGC00485880-01,,Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,,-4.5738,-15.743,4.0,0,XOXBUERZFCPKDR-UHFFFAOYSA-N,26.679476,,, -NCGC00385333-01,,COc1cc(/C=C/c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C,,-5.533,18.834,4.0,0,XPDYDSQPCFQSLH-UHFFFAOYSA-N,2.930889,,, -NCGC00271713-05,,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,,,0.0,4.0,0,XPOQHMRABVBWPR-UHFFFAOYSA-N,,,, -NCGC00345056-04,,COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1,,,0.0,4.0,0,XPRDUGXOWVXZLL-UHFFFAOYSA-N,,,, -NCGC00344111-03,,Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,,,0.0,4.0,0,XPRZIORDEVHURQ-UHFFFAOYSA-N,,,, -NCGC00385278-01,,COc1ccc(C23CCC(=O)C=C2N(C)CC3)cc1OC,,,0.0,4.0,0,XPUOZJJNPJXFTD-UHFFFAOYSA-N,,,, -NCGC00169509-02,,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,,,0.0,4.0,0,XQCGNURMLWFQJR-UHFFFAOYSA-N,,,, -NCGC00384304-03,,CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)[C@H]1CC[C@H](N(C)CCOC)CC1,,-5.283,31.686,2.2,1,XQFINGFCBFHOPE-UHFFFAOYSA-N,5.211939,,, -NCGC00370746-10,,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1,,,0.0,4.0,0,XQJWTJLJEYIUDZ-UHFFFAOYSA-N,,,, -NCGC00380419-01,,CC1CCCC(SCC(O)C(=O)O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1,,,0.0,4.0,0,XQMZRINLFAOTEN-UHFFFAOYSA-N,,,, -NCGC00408918-01,,CCC(=C(c1ccc(OCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1,,,0.0,4.0,0,XQQWCGJGUHJSLR-UHFFFAOYSA-N,,,, -NCGC00385795-01,,CC1C=CC2CCCCC2C1CCC1CC(O)CC(=O)O1,,-4.6238,17.055,4.0,0,XQUGJIFOYBNDBQ-UHFFFAOYSA-N,23.778108,,, -NCGC00387811-03,,CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1,,-5.3238,36.335,3.0,0,XQVVPGYIWAGRNI-UHFFFAOYSA-N,4.744356,,, -NCGC00380230-01,,CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2,,-4.8851,32.877,3.0,0,XQWLUDAZDUBMCD-UHFFFAOYSA-N,13.029907,,, -NCGC00370909-03,,C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O,,,0.0,4.0,0,XQYASZNUFDVMFH-UHFFFAOYSA-N,,,, -NCGC00485311-01,,C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CCC2=O,,-4.6738,27.547,2.4,0,XQZVQQZZOVBNLU-UHFFFAOYSA-N,21.192261,,, -NCGC00385030-01,,CC(C)CC1(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CC(=O)OC(C(=O)O)CC(=O)OCC2OC(O1)C(OC(=O)/C=C/c1ccc(O)cc1)C(O)C2O,,,0.0,4.0,0,XRCPVTIMWPBGBZ-UHFFFAOYSA-N,,,, -NCGC00378624-01,,O=C(NCc1ccc([S+](=O)([O-])c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1,,,0.0,4.0,0,XRDVXQQZLHVEQZ-UHFFFAOYSA-N,,,, -NCGC00387264-01,,O=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1cccnc1Sc1ccccc1,,-5.1738,17.5,4.0,0,XREFXUCWSYMIOG-UHFFFAOYSA-N,6.701581,,, -NCGC00344041-02,,CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)N[S+](=O)([O-])c3ccccc3)cc1)C2,,,0.0,4.0,0,XREWXJVMYAXCJV-UHFFFAOYSA-N,,,, -NCGC00380836-01,,C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,,-4.833,-15.463,4.0,0,XRIRDTGIFOWQDB-UHFFFAOYSA-N,14.689239,,, -NCGC00378998-01,,CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1,,-5.2738,18.194,4.0,0,XRPUJSGGRFQZPJ-UHFFFAOYSA-N,5.323255,,, -NCGC00385553-01,,CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5C(O)CC43C)C2C1,,-5.0351,12.447,4.0,0,XRRLUGUSXUFEDF-UHFFFAOYSA-N,9.224468,,, -NCGC00384834-01,,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,,-4.6851,-13.824,4.0,0,XRUAMQHLDNCEHM-UHFFFAOYSA-N,20.651011,,, -NCGC00169266-02,,COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1,,-4.4238,-19.104,4.0,0,XRVFNNUXNVWYTI-UHFFFAOYSA-N,37.685762,,, -NCGC00384663-01,,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O,,-4.7351,-14.181,4.0,0,XSCVKBFEPYGZSL-UHFFFAOYSA-N,18.405232,,, -NCGC00381141-01,,COC(=O)C(CC1(O)c2ccccc2N2C(=O)C(CC(C)C)NC21)n1cnc2ccccc2c1=O,,,0.0,4.0,0,XSMFFOWECZCAFL-UHFFFAOYSA-N,,,, -NCGC00183016-01,,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1,,,0.0,4.0,0,XSPUSVIQHBDITA-UHFFFAOYSA-N,,,, -NCGC00385891-01,,O=C(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,,-4.3738,-13.08,4.0,0,XSSDYIMYZONMBL-UHFFFAOYSA-N,42.284121,,, -NCGC00179976-03,,CC(=O)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H](OC(C)=O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@H]1C,,,0.0,4.0,0,XTDOKCBBQODVJW-UHFFFAOYSA-N,,,, -NCGC00386668-01,,CCCCOC(=O)N[S+](=O)([O-])c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1,,,0.0,4.0,0,XTEOJPUYZWEXFI-UHFFFAOYSA-N,,,, -NCGC00016590-08,,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,,-4.4238,19.5,4.0,0,XTKDAFGWCDAMPY-UHFFFAOYSA-N,37.685762,,, -NCGC00345796-10,,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,,-4.5238,-13.998,4.0,0,XTKLTGBKIDQGQL-UHFFFAOYSA-N,29.934865,,, -NCGC00385107-01,,C=CC1(C)CC(OC(=O)C(=C)C(O)COC(C)=O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO,,,0.0,4.0,0,XTMCUUVQSGQNSI-UHFFFAOYSA-N,,,, -NCGC00386591-01,,CC(=O)N1CCN(NC(=O)c2ccc(F)cc2)CC1,,,0.0,4.0,0,XTOKQKWTUYYVAO-UHFFFAOYSA-N,,,, -NCGC00386765-03,,CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc([S+](C)(=O)[O-])cc2F)CC1,,,0.0,4.0,0,XTRUQJBVQBUKSQ-UHFFFAOYSA-N,,,, -NCGC00380134-01,,CC1(C)O[C@]23C[C@H]1C[C@H](OC(=O)c1ccoc1)[C@]2(C)[C@@H](OC(=O)c1ccoc1)CCC3(C)O,,,0.0,4.0,0,XTSYDGXYRUWSFF-UHFFFAOYSA-N,,,, -NCGC00385265-01,NCGC00380662-01,N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1,,-7.772,4.0,0,XUCIJNAGGSZNQT-UHFFFAOYSA-N,, 10.350023,, -NCGC00183021-01,,C/C(=N\O)c1ccc(OCC(=O)N2CCCCC2)cc1,,,0.0,4.0,0,XUDSQIDNHJMBBW-UHFFFAOYSA-N,,,, -NCGC00402308-03,,CC(C)(C)NCCCNC(=O)c1cccc(Br)c1,,,0.0,4.0,0,XUFUVCIZFNREBI-UHFFFAOYSA-N,,,, -NCGC00385754-01,,C=C1CCc2occ(C)c2[C@H]2[C@H]1[C@@]13O[C@@]1(C[C@@H](C)[C@H]3OC(C)=O)[C@H]1O[C@@]21C,,,0.0,4.0,0,XUGOJFTWXOCTSX-UHFFFAOYSA-N,,,, -NCGC00485197-01,,Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@H](C)Cn3cnc(N)c4ncnc3-4)C[C@@H]1O2,,-4.5238,55.059,3.0,0,XUHAVXKSMLPKCH-UHFFFAOYSA-N,29.934865,,, -NCGC00164336-06,,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,,,0.0,4.0,0,XUIIKFGFIJCVMT-UHFFFAOYSA-N,,,, -NCGC00479218-01,,O=C(Nc1nc2cc(C(F)(F)F)cc(NC3CC3)n2n1)c1cccnc1,,,0.0,4.0,0,XUKGFHHTSUKORV-UHFFFAOYSA-N,,,, -NCGC00159458-20,,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,,-5.9007,23.5,1.4,0,XUKUURHRXDUEBC-UHFFFAOYSA-N,1.257021,,, -NCGC00380087-01,,CC12CCC3C(C1)c1c(cc(O)c(C(=O)c4ccccc4)c1OC3(C)C)O2,,-4.733,57.399,3.0,0,XUPOZHDUFRMVTF-UHFFFAOYSA-N,18.492656,,, -NCGC00347646-02,,CC1(O)CC(O)C2(O)C=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,,,0.0,4.0,0,XUWSHXDEJOOIND-UHFFFAOYSA-N,,,, -NCGC00074767-04,,COc1ccc(C(=O)CC(=O)O)c2c1C=CC(C)(C)O2,,,0.0,4.0,0,XUXBOSSCMLZGTA-UHFFFAOYSA-N,,,, -NCGC00378965-03,,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C,,-5.3738,13.496,4.0,0,XVBGRTMNFNMINE-UHFFFAOYSA-N,4.228412,,, -NCGC00485383-01,,C#CCO[C@H]1CN2CCC1CC2,,,0.0,4.0,0,XVFJONKUSLSKSW-UHFFFAOYSA-N,,,, -NCGC00183858-01,,CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1,,,0.0,4.0,0,XVGOZDAJGBALKS-UHFFFAOYSA-N,,,, -NCGC00387416-03,,Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccc(F)cc3)SCC4)sc2c1,,-5.3238,14.808,4.0,0,XVMHQSDMKWQNBK-UHFFFAOYSA-N,4.744356,,, -NCGC00385478-01,,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC)cccc3nc2-1,,-4.583,35.922,3.0,0,XVMZDZFTCKLZTF-UHFFFAOYSA-N,26.121572,,, -NCGC00387256-02,,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1,,,0.0,4.0,0,XVOKFRPKSAWELK-UHFFFAOYSA-N,,,, -NCGC00371138-10,,COc1cc(Br)c(Nc2nc(-c3c(C)nc4ncccn34)cs2)c(Br)c1,,,0.0,4.0,0,XVOOCQSWCCRVDY-UHFFFAOYSA-N,,,, -NCGC00381051-01,,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O,,,0.0,4.0,0,XVPVYSHSGBUSAR-UHFFFAOYSA-N,,,, -NCGC00381032-01,,C=CCC/C=C/C#CCCCCCCCC[C@H]1C(=O)O[C@H](C)[C@@H]1O,,,0.0,4.0,0,XVTXMBZTDMASHY-UHFFFAOYSA-N,,,, -NCGC00386171-01,NCGC00384514-02,C=CC(C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)C2CC[C@@]1(C)O,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,,6.219,4.0,0,XVULBTBTFGYVRC-UHFFFAOYSA-N,, 18.492656,, -NCGC00370727-06,,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1,,,0.0,4.0,0,XWAONOGAGZNUSF-UHFFFAOYSA-N,,,, -NCGC00380714-01,,OCC1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C(O)C3)C(O)C1O,,,0.0,4.0,0,XWFQRXGYJJOFCO-UHFFFAOYSA-N,,,, -NCGC00380449-01,,CC1=C2C(O)C(=O)OC(c3ccoc3)C2(C)CCC1O,,-4.5738,-17.41,4.0,0,XWGNIHFUPLLNBR-UHFFFAOYSA-N,26.679476,,, -NCGC00180495-02,,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,,-4.5238,-15.343,4.0,0,XWHQCPICYIBGNB-UHFFFAOYSA-N,29.934865,,, -NCGC00385270-01,,CC1CC(O)C2(C)C(C(=O)O)=CCCC2C1(C)CCc1ccoc1,,-4.683,25.369,2.4,0,XWKYXEIGWQYOCY-UHFFFAOYSA-N,20.749102,,, -NCGC00386593-01,,Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,,,0.0,4.0,0,XWNBGDJPEXZSQM-UHFFFAOYSA-N,,,, -NCGC00384820-01,,COC(=O)/C=C/C12COC(C)(C)C1C(O)C(OC(C)=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,,-4.9851,32.79,3.0,0,XWOZTQQJYJMHSX-UHFFFAOYSA-N,10.350023,,, -NCGC00370814-01,,CN(C)C(=O)NC1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1,,-5.1238,13.14,4.0,0,XWPBINGFFFZAOZ-UHFFFAOYSA-N,7.519298,,, -NCGC00380946-01,,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1O,,-4.633,-17.072,4.0,0,XWRHBGVVCOSNKO-UHFFFAOYSA-N,23.280875,,, -NCGC00347358-02,,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,,-5.3007,28.0,2.4,0,XWYDFNHNSVTJFP-UHFFFAOYSA-N,5.00429,,, -NCGC00390608-01,,COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2N[S+](C)(=O)[O-])n1,,-5.1738,13.581,4.0,0,XXHHOTZUJIXPJX-UHFFFAOYSA-N,6.701581,,, -NCGC00159483-06,,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,,,0.0,4.0,0,XXSMGPRMXLTPCZ-UHFFFAOYSA-N,,,, -NCGC00183017-01,,CCOP(=O)(CC)Oc1ccc([N+](=O)[O-])cc1,,,0.0,4.0,0,XXUJMEYKYHETBZ-UHFFFAOYSA-N,,,, -NCGC00347950-07,,Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1,,-4.3738,-9.659,4.0,0,XXYGTCZJJLTAGH-UHFFFAOYSA-N,42.284121,,, -NCGC00485422-01,,C[C@H](NC(c1cccc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O)c1ccc(Br)cc1,,,0.0,4.0,0,XXZGNAZRWCBSBK-UHFFFAOYSA-N,,,, -NCGC00475727-01,,C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21,,,0.0,4.0,0,XYDNMOZJKOGZLS-UHFFFAOYSA-N,,,, -NCGC00387861-03,NCGC00187912-12,C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,,9.25,4.0,0,XYFPWWZEPKGCCK-UHFFFAOYSA-N,, 4.744356,, -NCGC00380468-01,,CC(C)(O)/C=C1/C(=O)C(C)(C)C(=O)C(C)(C)C1(O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,XYLREKXEZFHHSV-UHFFFAOYSA-N,,,, -NCGC00385050-01,,C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,,-4.8851,28.691,2.4,0,XYPJAWWDSQFSQA-UHFFFAOYSA-N,13.029907,,, -NCGC00384732-01,,C=C(C)C(C)C1OC23CC4(CO2)C(CCC2C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C6O)C(C)(C)C5CCC24C)C3C(C)(O)C1OC(C)=O,,-6.1469,10.01,4.0,0,XYSDDXJJEFZTEY-UHFFFAOYSA-N,0.713075,,, -NCGC00385492-02,NCGC00385492-01,CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CCC1,,,0.0,4.0,0,XYYAFLHHHZVPRN-UHFFFAOYSA-N,,,, -NCGC00389273-01,,CNC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)CC1OC,,,0.0,4.0,0,XZAFZXJXZHRNAQ-UHFFFAOYSA-N,,,, -NCGC00378928-02,,CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21,,-4.4238,26.367,2.4,0,XZEFMZCNXDQXOZ-UHFFFAOYSA-N,37.685762,,, -NCGC00180620-02,,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,,-4.9851,20.274,4.0,0,XZFSMUXVAYCHFO-UHFFFAOYSA-N,10.350023,,, -NCGC00390662-01,,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F,,,0.0,4.0,0,XZIQSOZOLJJMFN-UHFFFAOYSA-N,,,, -NCGC00385818-01,,C=C1C(=O)OC2/C=C(\CO)CC/C=C(\C=O)CC(OC(=O)CC(C)C)C12,,-4.833,25.5,2.4,0,XZPCFZLGAZNCOI-UHFFFAOYSA-N,14.689239,,, -NCGC00384890-01,,CC(/C=C/C1(O)C(C)(C)CC(O)CC1(C)O)OC1OC(CO)C(O)C(O)C1O,,-4.9351,-18.416,4.0,0,XZRJEYQBLXDNNU-UHFFFAOYSA-N,11.612917,,, -NCGC00384854-01,,C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,,-4.583,12.274,4.0,0,XZTUSOXSLKTKJQ-UHFFFAOYSA-N,26.121572,,, -NCGC00389321-03,,COC(=O)c1ccc2c(c1)NC(=O)/C2=C(/Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1,,-5.3738,22.0,2.4,0,XZXHXSATPCNXJR-UHFFFAOYSA-N,4.228412,,, -NCGC00385267-01,,C=C(C(=O)O)C1CC2=C(C)C(=O)CC2C(C)CC1O,,,0.0,4.0,0,XZYBSTWAAUDUQG-UHFFFAOYSA-N,,,, -NCGC00402237-03,,O=[S+]([O-])(NCc1cccc2ccccc12)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1,,,0.0,4.0,0,YAAVQYDOVJQDFZ-UHFFFAOYSA-N,,,, -NCGC00371125-09,,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,,-4.4738,-14.359,4.0,0,YAEMHJKFIIIULI-UHFFFAOYSA-N,33.587471,,, -NCGC00380456-01,,CC(C)(O)C1CCC(C)(C2CCC3(C)C4CCC5C(C)(C(=O)OC6OC(CO)C(O)C(O)C6O)C(O)CC(O)C56CC46CCC23C)O1,,-5.3007,15.143,4.0,0,YAJZEISZRAKFLZ-UHFFFAOYSA-N,5.00429,,, -NCGC00346743-01,,CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1,,,0.0,4.0,0,YALNUENQHAQXEA-UHFFFAOYSA-N,,,, -NCGC00370750-02,,CN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1,,-4.4238,14.373,4.0,0,YAMSXCOVJUUMCT-UHFFFAOYSA-N,37.685762,,, -NCGC00484082-01,,COCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1,,-4.5238,36.0,2.2,1,YASYAEVZKXPYIZ-UHFFFAOYSA-N,29.934865,,, -NCGC00386439-01,,CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,,-4.5238,-15.212,4.0,0,YBCNXCRZPWQOBR-UHFFFAOYSA-N,29.934865,,, -NCGC00386694-01,,CCCCc1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)nn2-c2ccc(Cl)cc2)cc1,,,0.0,4.0,0,YBESODXFBCCIIN-UHFFFAOYSA-N,,,, -NCGC00345825-02,,O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1,,,0.0,4.0,0,YBGGBHCJSAEIAS-UHFFFAOYSA-N,,,, -NCGC00389423-01,NCGC00346889-03,Cc1cn2cc(C(=O)N(C)CCO)cc(NC3CCOc4cccc(C)c43)c2n1,Cc1cn2cc(C(=O)N(C)CCO)cc(N[C@@H]3CCOc4cccc(C)c43)c2n1,-4.6738,15.3265,4.0,0,YBHKBMJREUZHOV-UHFFFAOYSA-N,21.192261,,, -NCGC00384713-01,,CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,,-4.783,-16.339,4.0,0,YBKPQAJLYSMOBM-UHFFFAOYSA-N,16.481597,,, -NCGC00387082-01,,CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1,,,0.0,4.0,0,YBLIQJGXRLZBCZ-UHFFFAOYSA-N,,,, -NCGC00346683-09,,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1,,,0.0,4.0,0,YBPIBGNBHHGLEB-UHFFFAOYSA-N,,,, -NCGC00346575-06,,Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21,,,0.0,4.0,0,YBSJFWOBGCMAKL-UHFFFAOYSA-N,,,, -NCGC00379058-01,,COc1ccccc1Oc1c(N[S+](=O)([O-])c2ccc(C)cn2)nc(-c2ccncc2)nc1OC,,,0.0,4.0,0,YBWLTKFZAOSWSM-UHFFFAOYSA-N,,,, -NCGC00386040-01,,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1,,-5.2969,50.887,3.0,0,YBYIAPOSRNODNJ-UHFFFAOYSA-N,5.048187,,, -NCGC00385359-01,,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)OC(C)C1O,,-5.3851,15.106,4.0,0,YBZZSZQZDODUAA-UHFFFAOYSA-N,4.120418,,, -NCGC00387103-01,,CC1(C)CC=C(C#Cc2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21,,,0.0,4.0,0,YCADIXLLWMXYKW-UHFFFAOYSA-N,,,, -NCGC00384932-01,,COC(=O)CC(O)C1OC(c2ccccc2)C(O)C1O,,-4.5238,-22.876,4.0,0,YCKKAXDZPAQYOF-UHFFFAOYSA-N,29.934865,,, -NCGC00380563-01,,C=C1C(=O)OC2C(OC(=O)C=C(C)C)C(C)=C3C(=O)C=C(C)C3C(O)C12,,-4.583,-12.59,4.0,0,YCMKJQSGQREGDV-UHFFFAOYSA-N,26.121572,,, -NCGC00388136-02,,O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2ccc(I)cc2)cc1,,,0.0,4.0,0,YCMNFTXISHKEBZ-UHFFFAOYSA-N,,,, -NCGC00386745-04,,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1,,,0.0,4.0,0,YCNMAPLPQYQJFC-UHFFFAOYSA-N,,,, -NCGC00181350-06,,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,,-4.8238,-13.562,4.0,0,YCOYDOIWSSHVCK-UHFFFAOYSA-N,15.002972,,, -NCGC00386315-02,,O=C(c1cccc(Cl)c1F)N1CCN(Cc2cccc(Nc3nccs3)n2)CC1,,-4.8238,23.5,2.4,0,YCRFPWKUUNKNDN-UHFFFAOYSA-N,15.002972,,, -NCGC00371098-01,,Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1,,,0.0,4.0,0,YCXFHPUBGMMWJQ-UHFFFAOYSA-N,,,, -NCGC00180485-03,,COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]21)C[C@H]4C(=O)O,,,0.0,4.0,0,YDAVVXOXSSFVPF-UHFFFAOYSA-N,,,, -NCGC00241455-08,,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O,,,0.0,4.0,0,YDBLKRPLXZNVNB-UHFFFAOYSA-N,,,, -NCGC00384766-01,,CC1=CC(=O)[C@@H](O)[C@]2(C)C3[C@@H](O)[C@@H]4OC(=O)[C@@H]([C@H]4C)[C@]3(C)C(=O)[C@H](O)[C@@H]12,,-4.633,17.869,4.0,0,YDFWBQALFJSIRX-UHFFFAOYSA-N,23.280875,,, -NCGC00390566-03,,CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1,,-4.4238,17.787,4.0,0,YDHAGPCZRFQPOI-UHFFFAOYSA-N,37.685762,,, -NCGC00386635-01,,Cc1c(Cl)cccc1[S+](=O)([O-])Nc1nc(CC(=O)N2CCN(C)CC2)cs1,,,0.0,4.0,0,YDPRNGAPPNPYQQ-UHFFFAOYSA-N,,,, -NCGC00385230-01,,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,,-6.188,20.5,1.4,0,YDZWHGJRWMQCDP-UHFFFAOYSA-N,0.648683,,, -NCGC00385226-01,,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@@](O)([C@H]2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O3)[C@@H]1O)c1ccccc1,,,0.0,4.0,0,YEERFDIHRXRKNF-UHFFFAOYSA-N,,,, -NCGC00386916-01,,COc1cc(O)c([C@@H](CC(=O)N2CC(C)CC(C)C2)c2ccc3c(c2)OCO3)c(OC)c1,,,0.0,4.0,0,YEKVAIMYYCZDLI-UHFFFAOYSA-N,,,, -NCGC00384575-01,,C=C1C[C@H](O)[C@@H](O)[C@@]2(C)C1[C@@H](O)[C@H]1OC(=O)C3[C@@H](C)[C@@H](O)[C@H](O)C2[C@]31C,,-4.783,-18.199,4.0,0,YEMMVDQCVABATJ-UHFFFAOYSA-N,16.481597,,, -NCGC00381048-01,,CC(C)=CCC/C(C)=C/Cc1ccc(O)c(C2OC(=O)c3cc(C(=O)O)cc(O)c32)c1O,,-4.7351,35.988,3.0,0,YEOVVCBEYCCOOP-UHFFFAOYSA-N,18.405232,,, -NCGC00347944-06,,CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl,,,0.0,4.0,0,YEVOZZZLKJKCCD-UHFFFAOYSA-N,,,, -NCGC00178782-05,,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],,-4.7238,35.907,2.2,1,YFAGHNZHGGCZAX-UHFFFAOYSA-N,18.887623,,, -NCGC00386084-01,,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CNC3=N,,-4.683,12.5,4.0,0,YFEDMPPDOYSQSZ-UHFFFAOYSA-N,20.749102,,, -NCGC00384919-01,,CS/C=C/C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C,,-4.583,19.619,4.0,0,YGBHBIXCSYCCOR-UHFFFAOYSA-N,26.121572,,, -NCGC00169477-02,,C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O,,-4.4851,-26.0,4.0,0,YGCYRQKJYWQXHG-UHFFFAOYSA-N,32.729646,,, -NCGC00386586-01,,CCCN1CCC(c2cccc([S+](C)(=O)[O-])c2)CC1,,,0.0,4.0,0,YGKUEOZJFIXDGI-UHFFFAOYSA-N,,,, -NCGC00381012-01,,C=C1CC2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)C(C)OC(=O)[C@@]12C)C(C)(C)C(=O)CC3O,,,0.0,4.0,0,YGLJLBFWQLNDEJ-UHFFFAOYSA-N,,,, -NCGC00385684-01,,Cc1occc(=O)c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c1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1,,-4.8851,39.654,2.2,1,YIDDLAAKOYYGJG-UHFFFAOYSA-N,13.029907,,, -NCGC00385569-01,,COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(CO)c1O2,,-4.633,51.215,3.0,0,YIFOEHABICVOCV-UHFFFAOYSA-N,23.280875,,, -NCGC00263086-08,,CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=N)C1C,,-4.3738,12.15,4.0,0,YIJVPONGUZTUBW-UHFFFAOYSA-N,42.284121,,, -NCGC00385385-01,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C=O)C5CC[C@]43C)[C@@H]2[C@@H]1O,,-5.0507,21.055,4.0,0,YINNEDVQUNYQEZ-UHFFFAOYSA-N,8.899025,,, -NCGC00380793-01,,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O,,,0.0,4.0,0,YJBVHJIKNLBFDX-UHFFFAOYSA-N,,,, -NCGC00346449-02,,O=c1[nH]nc(OCCCc2ccc(Cl)cc2)c(NCc2cccnc2)c1Br,,,0.0,4.0,0,YJMYSLFFZJUXOA-UHFFFAOYSA-N,,,, -NCGC00379154-03,,N[S+](=O)([O-])c1ccc(NC(=O)Nc2ccc(F)cc2)cc1,,,0.0,4.0,0,YJQZNWPYLCNRLP-UHFFFAOYSA-N,,,, -NCGC00380702-01,,C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12,,,0.0,4.0,0,YJRYBYPVKVFKCL-UHFFFAOYSA-N,,,, -NCGC00380533-01,,O=C(O)/C=C/c1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCO2,,-4.883,-16.556,4.0,0,YJSHRIGISKAHBT-UHFFFAOYSA-N,13.091798,,, -NCGC00179126-03,,CC(=O)O[C@@H]1CC2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C,,-5.3851,18.5,2.4,0,YJXDGWUNRYLINJ-UHFFFAOYSA-N,4.120418,,, -NCGC00386672-01,,Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc([S+](C)(=O)[O-])c2)cc1,,,0.0,4.0,0,YKGVGRQMFLSEFJ-UHFFFAOYSA-N,,,, -NCGC00350526-04,,CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C@H]2CCCN(C)C2)C1,,-4.6238,15.5,4.0,0,YKNAKDFZAWQEEO-UHFFFAOYSA-N,23.778108,,, -NCGC00017337-18,,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,,,0.0,4.0,0,YKPUWZUDDOIDPM-UHFFFAOYSA-N,,,, -NCGC00485069-01,,CC1(C)SCCN([S+](=O)([O-])c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO,,-4.4238,12.789,4.0,0,YKPYIPVDTNNYCN-UHFFFAOYSA-N,37.685762,,, -NCGC00180527-03,,C[C@@]12C[C@]3(O)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.8851,-12.296,4.0,0,YKRGDOXKVOZESV-UHFFFAOYSA-N,13.029907,,, -NCGC00380931-01,,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C,,-4.9851,-12.815,4.0,0,YKVWDRYOZQXKSV-UHFFFAOYSA-N,10.350023,,, -NCGC00381432-01,,CNC(=N)NCCCCC/C=C(/C)CC(C)C1OC(=O)C(C)C(O)/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)/C(C)=C/CCC1C)CC(O)C2O,,,0.0,4.0,0,YKXBRUJZXGRVCQ-UHFFFAOYSA-N,,,, -NCGC00390603-01,,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,,-5.4738,15.09,4.0,0,YLFZHHDVRSYTKT-UHFFFAOYSA-N,3.358747,,, -NCGC00169251-02,,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1O,,-5.6969,18.993,4.0,0,YLGANLNQTUGMCH-UHFFFAOYSA-N,2.009719,,, -NCGC00385826-01,,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1(C)O,,-4.9851,9.944,4.0,0,YLHQFGOOMKJFLP-UHFFFAOYSA-N,10.350023,,, -NCGC00370829-01,,O=c1c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1,,,0.0,4.0,0,YLHRMVRLIOIWTO-UHFFFAOYSA-N,,,, -NCGC00386326-01,,CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1,,-4.5738,60.756,3.0,0,YLQODGGPIHWTHR-UHFFFAOYSA-N,26.679476,,, -NCGC00385876-01,,COC1C=CC23c4cc5c(cc4COC2(O)CN(C)C3C1)OCO5,,,0.0,4.0,0,YLWAQARRNQVEHD-UHFFFAOYSA-N,,,, -NCGC00347571-02,,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C,,-4.7851,14.5,4.0,0,YLZUMNXGXFXZNQ-UHFFFAOYSA-N,16.403681,,, -NCGC00370732-02,,CCn1cc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c(C)n1,,,0.0,4.0,0,YMLINDVVJXDIRW-UHFFFAOYSA-N,,,, -NCGC00370719-04,,CC1(NC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1,,-4.4238,12.494,4.0,0,YMYCVXPMSMNWEP-UHFFFAOYSA-N,37.685762,,, -NCGC00384870-01,,C[C@@H]1C[C@@H]([C@@H](O)C(C)(C)O)O[C@H]2C[C@@]3(C)C(=C12)C[C@H](O)[C@H]1[C@@]2(C)CCC(=O)C(C)(C)C2CC[C@@]13C,,,0.0,4.0,0,YNKJSQIXVXWFBK-UHFFFAOYSA-N,,,, -NCGC00402291-01,,CCC(C)C(N)C(=O)NCCN1CCOCC1,,,0.0,4.0,0,YNMUTYLWSRFTPX-UHFFFAOYSA-N,,,, -NCGC00384921-01,,C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@]12C,,,0.0,4.0,0,YNMYHRYTRCKSMI-UHFFFAOYSA-N,,,, -NCGC00169476-02,,CC(CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)C1(O)COC(=O)C1,,,0.0,4.0,0,YNPOIPFNQJKGQJ-UHFFFAOYSA-N,,,, -NCGC00380366-01,,CC(=O)c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)c1,,-4.9851,-17.902,4.0,0,YOBMRYYTHXIXSD-UHFFFAOYSA-N,10.350023,,, -NCGC00347704-02,,CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C3=C(C)C(=O)O[C@@H]3C[C@H]42)C1(C)C,,-4.8851,23.5,2.4,0,YOELDOOOBJSHSZ-UHFFFAOYSA-N,13.029907,,, -NCGC00384993-01,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,,-5.0507,-12.634,4.0,0,YOFHAHMLGOFXAB-UHFFFAOYSA-N,8.899025,,, -NCGC00386368-01,,CCCN1CCO[C@H]2c3cc(O)ccc3OC[C@@H]21,,,0.0,4.0,0,YOILXOMTHPUMRG-UHFFFAOYSA-N,,,, -NCGC00183841-01,,COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC,,-4.4238,15.5,4.0,0,YOKPRDAUBGOISU-UHFFFAOYSA-N,37.685762,,, -NCGC00381280-01,,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,,-4.583,-12.47,4.0,0,YORZZUYHPOREJM-UHFFFAOYSA-N,26.121572,,, -NCGC00384494-01,,C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2CC1(C)C,,-5.8469,22.5,4.0,0,YOSIWGSGLDDTHJ-UHFFFAOYSA-N,1.422772,,, -NCGC00385726-01,,COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)C2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,,,0.0,4.0,0,YOTCKRFNSMJTGD-UHFFFAOYSA-N,,,, -NCGC00380381-01,,O=C(CC1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,YOTVUKXKJYRTAR-UHFFFAOYSA-N,,,, -NCGC00387831-03,,Cc1c(CN2CCN(C(=O)C(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,,,0.0,4.0,0,YOVVNQKCSKSHKT-UHFFFAOYSA-N,,,, -NCGC00380082-01,,C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12,,-4.8351,27.0,2.4,0,YOWISNGQSRPIPP-UHFFFAOYSA-N,14.619796,,, -NCGC00384619-01,,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)[C@@H]1OC1OC(C)C(O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)C(O)C1O,,-5.0975,-12.023,4.0,0,YOWOYOKDOHEOJW-UHFFFAOYSA-N,7.990031,,, -NCGC00346527-07,,Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12,,,0.0,4.0,0,YOZBGTLTNGAVFU-UHFFFAOYSA-N,,,, -NCGC00167470-03,,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN([S+](C)(=O)[O-])C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,,-4.7738,26.069,2.4,0,YPBATNHYBCGSSN-UHFFFAOYSA-N,16.833612,,, -NCGC00421870-01,,N[S+](=O)([O-])NCCNC1=NON/C1=C(/N=O)Nc1ccc(F)c(Br)c1,,,0.0,4.0,0,YPBKTZBXSBLTDK-UHFFFAOYSA-N,,,, -NCGC00402359-02,,CN(C1CCc2c(c3ccccc3n2CC(=O)[O-])C1)[S+](=O)([O-])c1ccc(F)cc1,,-4.6238,30.078,2.4,0,YPDAQXGTLKSFJN-UHFFFAOYSA-M,23.778108,,, -NCGC00386722-01,,CCOc1ncc([S+](=O)([O-])N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCOC)nc2c(=O)[nH]1,,-5.1238,23.257,2.4,0,YPFZMBHKIVDSNR-UHFFFAOYSA-N,7.519298,,, -NCGC00386869-01,,CCOc1ccc([S+](=O)([O-])N2CCCCCC2)c2ccccc12,,,0.0,4.0,0,YPGOVAKRQUAHIC-UHFFFAOYSA-N,,,, -NCGC00385534-01,,OC[C@H]1O[C@@H](Oc2cc(O)cc(-c3cc4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4o3)c2)[C@H](O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,YPMOTUXWPXDQDJ-UHFFFAOYSA-N,,,, -NCGC00387483-01,,COC(=O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)cc2n1O,,-5.8738,-5.872,4.0,0,YPPFWRWCZNXINO-UHFFFAOYSA-N,1.337141,,, -NCGC00402295-03,,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1,,,0.0,4.0,0,YPPNLSKYXDXQGD-UHFFFAOYSA-N,,,, -NCGC00386034-01,,COc1cc(C2OC(c3ccc(OC)c(OC)c3)C(C)C2C)ccc1O,,-4.583,13.672,4.0,0,YPQNDHHCUQGPFN-UHFFFAOYSA-N,26.121572,,, -NCGC00168815-02,,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1,,-5.5975,-11.881,4.0,0,YQDXYGOKFNYKCJ-UHFFFAOYSA-N,2.52667,,, -NCGC00380492-01,,CC(=O)c1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1,,,0.0,4.0,0,YQOKGDRMWQLQNR-UHFFFAOYSA-N,,,, -NCGC00385634-01,,OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2c(c1)OCO2,,-4.583,-12.365,4.0,0,YQZGDKAOATWZIG-UHFFFAOYSA-N,26.121572,,, -NCGC00385269-01,,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,,,0.0,4.0,0,YRARGBWFOYODHQ-UHFFFAOYSA-N,,,, -NCGC00483925-01,,COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1,,-4.5238,-14.946,4.0,0,YRCHYHRCBXNYNU-UHFFFAOYSA-N,29.934865,,, -NCGC00373228-02,,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,,,0.0,4.0,0,YRFXGQHBPBMFHW-UHFFFAOYSA-N,,,, -NCGC00484072-01,,O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2nccnc12,,,0.0,4.0,0,YRGPAXAVTDMKDK-UHFFFAOYSA-N,,,, -NCGC00385156-01,,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,YRHUFVXOCWGIII-UHFFFAOYSA-N,,,, -NCGC00347767-02,,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCCc3ccc(O)c(c3)Oc3ccc(cc3)CCOC(=O)C[C@H]21,,-4.9507,51.59,3.0,0,YRQNFHSTTZXQBU-UHFFFAOYSA-N,11.203209,,, -NCGC00182987-01,,CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O,,,0.0,4.0,0,YRSSFEUQNAXQMX-UHFFFAOYSA-N,,,, -NCGC00380734-01,,COCC1OC(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)O)CCC45C)CCC3O2)C(NC(C)=O)C(O)C1O,,,0.0,4.0,0,YRWXPMXSOIZLLX-UHFFFAOYSA-N,,,, -NCGC00385593-01,,CCC(C)(O)C(O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1,,,0.0,4.0,0,YRYQXPSMDRRUFU-UHFFFAOYSA-N,,,, -NCGC00370975-03,,Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc21,,-5.2738,14.5,4.0,0,YSBGRVXJEMSEQY-UHFFFAOYSA-N,5.323255,,, -NCGC00381203-01,,CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(O)CO)NC(=O)C2CCCCN2C1=O,,,0.0,4.0,0,YSNRSVKJRYQIIA-UHFFFAOYSA-N,,,, -NCGC00380265-01,,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(COC(C)=O)=C[C@H](O)[C@H]12,,-4.8851,-19.726,4.0,0,YSOBQIMODQOGKQ-UHFFFAOYSA-N,13.029907,,, -NCGC00485085-01,,Oc1ccc2c(c1)C13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3,,,0.0,4.0,0,YSTAPDGDOHWKQR-UHFFFAOYSA-N,,,, -NCGC00389790-01,,Cc1cc(Cn2cnc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C,,-5.4738,17.601,4.0,0,YSTVFDAKLDMYCR-UHFFFAOYSA-N,3.358747,,, -NCGC00378867-01,,CCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2)c(N)c1,,,0.0,4.0,0,YSUBLPUJDOWYDP-UHFFFAOYSA-N,,,, -NCGC00378586-01,,CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)s2)cc1,,-5.4238,9.5,4.0,0,YSVQUSMRABAJAR-UHFFFAOYSA-N,3.768576,,, -NCGC00381057-01,,C=C1CC(=O)C2OC2(C)CC2OC(=O)C(=C)C2C(O)C1OC(=O)/C(C)=C\C,,,0.0,4.0,0,YSXFDQZXVFAMSB-UHFFFAOYSA-N,,,, -NCGC00390377-01,,O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NCCC1=CCCCC1,,,0.0,4.0,0,YTDIPVZSLXYGNL-UHFFFAOYSA-N,,,, -NCGC00168850-03,,C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](O)C2,,-4.783,-17.041,4.0,0,YTDYKYPXYRZGQN-UHFFFAOYSA-N,16.481597,,, -NCGC00381746-02,,C[C@@H](N[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)cc1)c1cccc2ccccc12,,,0.0,4.0,0,YTFUQWWKTIWYEY-UHFFFAOYSA-N,,,, -NCGC00386667-01,,CN(C)C(=O)COC(=O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1,,,0.0,4.0,0,YTIHRLNNYDWBFS-UHFFFAOYSA-N,,,, -NCGC00169056-02,,CC(C)=CC[C@H]1O[C@]2(O)C([C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@H]2O)[C@@]1(C)O,,-5.2469,21.5,2.4,0,YTOUOWGIWWJGTJ-UHFFFAOYSA-N,5.664159,,, -NCGC00380223-01,,CC(C)CC(=O)NCCn1cc(C(=O)O)c(=O)cc1C(O)c1ccccc1,,-5.683,10.0,4.0,0,YTPQOAKWPUOEEC-UHFFFAOYSA-N,2.07491,,, -NCGC00018221-13,,O=C(O)c1cc(-c2ccccc2)nc2ccccc12,,,0.0,4.0,0,YTRMTPPVNRALON-UHFFFAOYSA-N,,,, -NCGC00386274-04,,OC(CC1c2ccccc2-c2cncn21)C1CCCCC1,,,0.0,4.0,0,YTRRAUACYORZLX-UHFFFAOYSA-N,,,, -NCGC00384645-01,,Cc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,,-4.6238,-18.693,4.0,0,YTXIGTCAQNODGD-UHFFFAOYSA-N,23.778108,,, -NCGC00485363-01,,Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1,,,0.0,4.0,0,YUFCOOWNNHGGOD-UHFFFAOYSA-N,,,, -NCGC00408854-01,,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,,-6.3238,-5.516,4.0,0,YULDTPKHZNKFEY-UHFFFAOYSA-N,0.474436,,, -NCGC00346490-05,,NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1,,,0.0,4.0,0,YULUCECVQOCQFQ-UHFFFAOYSA-N,,,, -NCGC00384195-05,,COc1cc2c(cc1N[S+](=O)([O-])c1ccc(Br)cc1C)n(C)c(=O)n2C,,-4.9738,29.799,2.4,0,YUNQZQREIHWDQT-UHFFFAOYSA-N,10.621291,,, -NCGC00384586-01,,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,,-5.1507,22.852,4.0,0,YURJSTAIMNSZAE-UHFFFAOYSA-N,7.068747,,, -NCGC00386259-04,,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1,,,0.0,4.0,0,YUTIXVXZQIQWGY-UHFFFAOYSA-N,,,, -NCGC00379029-01,,C[C@H](Oc1ccc([S+](C)(=O)[O-])cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F,,-5.3738,13.318,4.0,0,YUUGYIUSCYNSQR-UHFFFAOYSA-N,4.228412,,, -NCGC00346942-02,,COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC,,,0.0,4.0,0,YVCXQRVVNQMZEI-UHFFFAOYSA-N,,,, -NCGC00386913-02,,COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3[S+](=O)([O-])C4)CC2)cc1,,,0.0,4.0,0,YVIJPELUPZUEJX-UHFFFAOYSA-N,,,, -NCGC00384553-01,,COC1CC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CCC43O)C2)OC(C)C1OC1OC(C)C(O)C(OC)C1O,,-5.5469,26.137,2.4,0,YVOIYLIDBGUQGX-UHFFFAOYSA-N,2.838804,,, -NCGC00378558-04,,Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1,,,0.0,4.0,0,YVPGZQLRPAGKLA-UHFFFAOYSA-N,,,, -NCGC00161621-05,,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C,,-5.3738,22.715,4.0,0,YVPXVXANRNDGTA-UHFFFAOYSA-N,4.228412,,, -NCGC00347709-02,,C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)O[C@]2(OC)CC1=O,,,0.0,4.0,0,YVRYZXAHRGGELT-UHFFFAOYSA-N,,,, -NCGC00015802-26,,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,,,0.0,4.0,0,YVUQSNJEYSNKRX-UHFFFAOYSA-N,,,, -NCGC00386485-01,,Cc1cccc([S+](=O)([O-])N2CCC[C@@H]2CCN2CCC(C)CC2)c1,,-4.5238,-13.678,4.0,0,YVWGGGGMRDLOGA-UHFFFAOYSA-N,29.934865,,, -NCGC00263150-04,,CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1,,,0.0,4.0,0,YVXVTLGIDOACBJ-UHFFFAOYSA-N,,,, -NCGC00384499-01,,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc2ccoc12,,,0.0,4.0,0,YVYNMIFMUKDFEC-UHFFFAOYSA-N,,,, -NCGC00384857-01,,CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CC)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O,,,0.0,4.0,0,YWGAKIGNXGAAQR-UHFFFAOYSA-N,,,, -NCGC00346587-02,,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O,,,0.0,4.0,0,YWJXCIXBAKGUKZ-UHFFFAOYSA-N,,,, -NCGC00386886-01,,CCCOc1ccc(-c2nc(OC)c3ccccc3n2)cc1,,,0.0,4.0,0,YWKHKRITRQRVIW-UHFFFAOYSA-N,,,, -NCGC00378858-01,,Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)nc1C(N)=O,,,0.0,4.0,0,YXFNPRHZMOGREC-UHFFFAOYSA-N,,,, -NCGC00380541-01,,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC5OCC(O)C(O)C5O)CC[C@]34C)C2(C)C)O[C@H](COC2OC(C)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,YXLFAIVUWSKRHO-UHFFFAOYSA-N,,,, -NCGC00169718-03,NCGC00179727-03,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,,-8.998,4.0,0,YXSQSVWHKZZWDD-UHFFFAOYSA-N,7.068747,,, -NCGC00183856-01,,O=C(CCCCCCCCC#CI)Oc1ccccc1,,,0.0,4.0,0,YXYXRFVXKCHITA-UHFFFAOYSA-N,,,, -NCGC00169614-02,,C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23,,-4.8851,30.483,2.4,0,YYLAARMDRFESOL-UHFFFAOYSA-N,13.029907,,, -NCGC00386883-01,,COc1ccc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1,,,0.0,4.0,0,YZMLAJBOSVHFEW-UHFFFAOYSA-N,,,, -NCGC00386198-05,,CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1,,,0.0,4.0,0,YZQLWPMZQVHJED-UHFFFAOYSA-N,,,, -NCGC00386369-01,NCGC00389233-02,NCc1c[nH]c(=S)n1[C@@H]1CCc2c(F)cc(F)cc2C1,NCc1c[nH]c(=S)n1C1CCc2c(F)cc(F)cc2C1,,0.0,4.0,0,YZZVIKDAOTXDEB-UHFFFAOYSA-N,,,, -NCGC00385257-01,,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,,-4.683,-11.25,4.0,0,ZAALQOFZFANFTF-UHFFFAOYSA-N,20.749102,,, -NCGC00181915-02,,Cc1ccc2c(n1)Oc1ccc(C(C)C(=O)OCC(=O)N(C)C)cc1C2,,-4.9738,10.557,4.0,0,ZAKRMJAETCUYKK-UHFFFAOYSA-N,10.621291,,, -NCGC00385590-01,,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3CCC4CC3C4(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,,,0.0,4.0,0,ZAKYYPBVMNJLFA-UHFFFAOYSA-N,,,, -NCGC00386933-01,,O=C(Cc1ccc(-c2ccccc2)cc1)NC1CCC1,,,0.0,4.0,0,ZAMVIMIKYOABNX-UHFFFAOYSA-N,,,, -NCGC00380515-01,,C=CC1(C)CC(O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO,,-4.5738,-18.623,4.0,0,ZAUMFTVHLHASMN-UHFFFAOYSA-N,26.679476,,, -NCGC00390698-01,,CCCCCn1cc(C(=O)Oc2cccc3cccnc23)c2ccccc21,,,0.0,4.0,0,ZAVGICCEAOUWFM-UHFFFAOYSA-N,,,, -NCGC00384706-01,,C=C(C)[C@@H](C)[C@H]1O[C@]23C[C@]4(CO2)C(CCC2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]24C)C3[C@@](C)(O)[C@@H]1OC(C)=O,,-5.2469,21.0,2.4,0,ZAWVKTOAAOBPLL-UHFFFAOYSA-N,5.664159,,, -NCGC00346649-05,,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21,,,0.0,4.0,0,ZAXFYGBKZSQBIV-UHFFFAOYSA-N,,,, -NCGC00381381-01,,CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO)C[C@@H]1O)[C@]31CO1,,-4.5238,-22.955,4.0,0,ZAXZBJSXSOISTF-UHFFFAOYSA-N,29.934865,,, -NCGC00380497-01,,C=C1C(O)C(OC(=O)c2ccccc2)C2C(C)(C(=O)O)CCCC2(C)C1CC/C(C)=C\CO,,-5.6851,13.906,4.0,0,ZBHRERABGSTQPS-UHFFFAOYSA-N,2.065101,,, -NCGC00380901-01,,CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(C[S+](=O)([O-])O)C2C(OC(=O)Cc2ccc(O)cc2)C1,,,0.0,4.0,0,ZBIYJDZWPXLLIC-UHFFFAOYSA-N,,,, -NCGC00347410-03,,CC1=C(C)C(=O)OC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1,,-5.8007,33.257,3.0,0,ZBLWKSUMHLVXAM-UHFFFAOYSA-N,1.582495,,, -NCGC00181129-12,,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,,-5.3238,14.398,4.0,0,ZBNZXTGUTAYRHI-UHFFFAOYSA-N,4.744356,,, -NCGC00386615-02,,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1,,,0.0,4.0,0,ZBSSIYGXZQZYDM-UHFFFAOYSA-N,,,, -NCGC00378705-01,,CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1,,,0.0,4.0,0,ZCALMLVWZSQGGR-UHFFFAOYSA-N,,,, -NCGC00182998-01,,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1,,,0.0,4.0,0,ZCBJDQBSLZREAA-UHFFFAOYSA-N,,,, -NCGC00169820-03,,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,,-4.9007,45.266,3.0,0,ZCBRYYRPNSHPER-UHFFFAOYSA-N,12.570207,,, -NCGC00390417-03,,CC(C)[S+](=O)([O-])c1ccc2nccc(Nc3ccc4scnc4c3)c2c1,,-4.4238,15.873,4.0,0,ZCDBTQNFAPKACC-UHFFFAOYSA-N,37.685762,,, -NCGC00380837-01,,CC(C)(O)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1,,-4.583,15.123,4.0,0,ZCEYUYRVYFKPRM-UHFFFAOYSA-N,26.121572,,, -NCGC00385515-01,,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,-4.7351,-11.232,4.0,0,ZCKITOSCNKNMMO-UHFFFAOYSA-N,18.405232,,, -NCGC00402300-03,,CN(C)CCn1cc(-c2ccc(F)cc2)c(-n2cccc2)n1,,-4.4238,14.477,4.0,0,ZCQVHVWVDAEXBJ-UHFFFAOYSA-N,37.685762,,, -NCGC00381190-01,,CC(C)C1(O)NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(C)(C)NC32)n2c1nc1ccccc1c2=O,,,0.0,4.0,0,ZCTHXQVUJKDGDA-UHFFFAOYSA-N,,,, -NCGC00481512-01,,CCOC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3ccccc3Cl)sc12,,-4.7238,20.938,4.0,0,ZCTNRBONUFWVET-UHFFFAOYSA-N,18.887623,,, -NCGC00379203-01,,COc1cc(C(=O)NCC2(N(C)C)CCCC2)cc(OC)c1OCc1ccccc1,,-4.3738,11.829,4.0,0,ZCYOBMASPXQBSZ-UHFFFAOYSA-N,42.284121,,, -NCGC00385585-01,,C=C1CC2OC(=O)C(COC)C2C(OC(=O)/C(C)=C\C)CC2(C)OC1=CC2=O,,-5.233,12.0,4.0,0,ZDJAPMXSTBJTHU-UHFFFAOYSA-N,5.847891,,, -NCGC00485218-01,,Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1,,,0.0,4.0,0,ZDJHIEHUVPCEDK-UHFFFAOYSA-N,,,, -NCGC00385732-01,,COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC,,-4.683,-14.751,4.0,0,ZDLZDPFUIWTENT-UHFFFAOYSA-N,20.749102,,, -NCGC00408881-01,,Oc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1,,,0.0,4.0,0,ZDNICFYNWASODE-UHFFFAOYSA-N,,,, -NCGC00387828-01,NCGC00386132-02,CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C,,5.7685,4.0,0,ZDZOTLJHXYCWBA-UHFFFAOYSA-N,4.744356,,, -NCGC00370811-01,,N#Cc1ccc(-c2ccc([S+](=O)([O-])Nc3cccc(N)n3)cc2)cc1,,,0.0,4.0,0,ZESFDAKNYJQYKO-UHFFFAOYSA-N,,,, -NCGC00168854-02,,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,,,0.0,4.0,0,ZEYMFVVXLAGXAL-UHFFFAOYSA-N,,,, -NCGC00485278-01,,CC(O)C1CCC2C3CCC4CC(OC5OC(C(=O)O)C(O)C(O)C5O)CCC4(C)C3CCC12C,,-5.7238,23.0,1.4,0,ZFFFJLDTCLJDHL-UHFFFAOYSA-N,1.888762,,, -NCGC00092309-06,,Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1,,-6.4738,-10.087,4.0,0,ZFGXZJKLOFCECI-UHFFFAOYSA-N,0.335875,,, -NCGC00385651-01,,COC(=O)C1(C)CCC(O)C2(C)c3cc(O)c(C(C)C)cc3C(O)C(OC(C)=O)C12,,-4.6851,24.209,2.4,0,ZFHBPZHOLGMDMW-UHFFFAOYSA-N,20.651011,,, -NCGC00180565-02,,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,,,0.0,4.0,0,ZFHSKBJBODQVBX-UHFFFAOYSA-N,,,, -NCGC00347804-02,,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(O)(CCC3(C)C1C2)OC4(C)C,,-4.6851,-12.681,4.0,0,ZFKOTULZHLMUJE-UHFFFAOYSA-N,20.651011,,, -NCGC00386182-02,,CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1,,-4.7238,19.387,4.0,0,ZFVRYNYOPQZKDG-UHFFFAOYSA-N,18.887623,,, -NCGC00485077-01,,Cc1c(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(=O)n(-c2ccccc2)n1C,,,0.0,4.0,0,ZFYSDSINNOLWGO-UHFFFAOYSA-N,,,, -NCGC00402265-03,,Cn1c(=O)c2c(ncn2Cc2ccc(C(C)(C)C)cc2)n(C)c1=O,,-4.4738,21.495,4.0,0,ZFZAIHKQJBMYLO-UHFFFAOYSA-N,33.587471,,, -NCGC00386698-03,,Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1,,-4.9851,10.5,4.0,0,ZGBAJMQHJDFTQJ-UHFFFAOYSA-N,10.350023,,, -NCGC00379127-01,,Cc1cccc(C#Cc2cc(F)cc(C#N)c2)n1,,,0.0,4.0,0,ZGEXQIMQZVRTDZ-UHFFFAOYSA-N,,,, -NCGC00244250-02,,CN(C)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1,,,0.0,4.0,0,ZGFGFQUPXGGIOJ-UHFFFAOYSA-N,,,, -NCGC00380821-02,,C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)CC1O)C2C3C(=O)O,,,0.0,4.0,0,ZGHAVKULRAPSKM-UHFFFAOYSA-N,,,, -NCGC00485028-01,,CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C,,,0.0,4.0,0,ZGLUWNAFPZDBGF-UHFFFAOYSA-N,,,, -NCGC00380815-01,,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](O)C(=O)[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O,,,0.0,4.0,0,ZGQQEJUGWPCCHA-UHFFFAOYSA-N,,,, -NCGC00484075-01,,CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1,,-5.4738,15.629,4.0,0,ZGRDYKFVDCFJCZ-UHFFFAOYSA-N,3.358747,,, -NCGC00386490-01,,CC(C)(C)c1cc(CN2CCN(CC(O)c3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O,,,0.0,4.0,0,ZGSFWANJADAZQC-UHFFFAOYSA-N,,,, -NCGC00484999-01,,O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3C4C=CC(C4)[C@@H]3C2=O)cc1,,-4.9238,11.359,4.0,0,ZGSXEXBYLJIOGF-UHFFFAOYSA-N,11.917284,,, -NCGC00384194-02,,C=C[S+](=O)([O-])NC1CCN(C(=O)CNc2cc(I)c(Cl)cc2OC)CC1,,-4.3738,-9.461,4.0,0,ZGUSBCDCZNBNQT-UHFFFAOYSA-N,42.284121,,, -NCGC00390451-01,,O=C(O)c1cccc([S+](=O)([O-])N2CCc3ccccc3C2)c1,,,0.0,4.0,0,ZGVIUMKHTXKKOX-UHFFFAOYSA-N,,,, -NCGC00169933-02,,C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1,,-5.1469,29.0,2.4,0,ZGVSETXHNHBTRK-UHFFFAOYSA-N,7.130754,,, -NCGC00385633-01,,CC1(CO)CCCC2(C)C3COC(=O)C3=CC(O)C12,,-4.5238,29.441,2.4,0,ZHCNENZBEJDTHH-UHFFFAOYSA-N,29.934865,,, -NCGC00381123-01,,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCO)C3=O,,-4.9351,15.0,4.0,0,ZHECNBLIOXZXBL-UHFFFAOYSA-N,11.612917,,, -NCGC00402371-02,NCGC00387842-01,C[C@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,CC(Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,,7.937,4.0,0,ZHJGWYRLJUCMRT-UHFFFAOYSA-N,4.228412,,, -NCGC00379091-01,,C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21,,-4.9238,15.5,4.0,0,ZHMXXVNQAFCXKK-UHFFFAOYSA-N,11.917284,,, -NCGC00381292-01,,CO[C@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]35COC6(COC(=O)C6)C3CCC45O)C2)O[C@@H](C)[C@@H]1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,,,0.0,4.0,0,ZHNZMTIAIBWJJB-UHFFFAOYSA-N,,,, -NCGC00384694-01,,CCC(CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O,,-4.9851,-18.152,4.0,0,ZHOUHFMRWBOCFO-UHFFFAOYSA-N,10.350023,,, -NCGC00169928-02,,O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,ZHXRWFOBROFZAC-UHFFFAOYSA-N,,,, -NCGC00380296-01,,C/C=C\NC(=O)C1NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(=O)C(C)CC)Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)C3(O)C1O,,,0.0,4.0,0,ZIAXNZCTODBCKW-UHFFFAOYSA-N,,,, -NCGC00381238-01,,C/C=C(\C)C(O)C(C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c1C,,-5.0351,35.235,2.2,1,ZIBGPNICZWZARG-UHFFFAOYSA-N,9.224468,,, -NCGC00347770-02,,C[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,,-4.633,-15.949,4.0,0,ZICGJBPBLVXOBM-UHFFFAOYSA-N,23.280875,,, -NCGC00485149-01,,O=C(O)CCCCCC[C@H]1C(=O)NC(=O)N1CC[C@@H](O)C1CCCCC1,,,0.0,4.0,0,ZIDQIOZJEJFMOH-UHFFFAOYSA-N,,,, -NCGC00380769-01,,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/c6ccccc6)C(C)(C)C5CCC43C)C2C1C,,-5.2007,-19.311,4.0,0,ZIHCQBHZHMIWIB-UHFFFAOYSA-N,6.300027,,, -NCGC00381176-01,,COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC)cc2OC)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-5.5351,69.115,1.2,1,ZILZLPLBQJQVNE-UHFFFAOYSA-N,2.917033,,, -NCGC00386734-01,,COc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(N)=O)cc3)c2-c2ccc(OC)cc2)cc1,,,0.0,4.0,0,ZIMMTPFXOMAJTQ-UHFFFAOYSA-N,,,, -NCGC00346516-02,,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CS[C@H]12)c1csc(N)n1,,-4.4238,13.818,4.0,0,ZINFAXPQMLDEEJ-UHFFFAOYSA-N,37.685762,,, -NCGC00385141-01,,CC1OC(O[C@@H]2[C@H](O)[C@@H](OC3OC(CO)C(O)C(O)C3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H]2C)C(O)C(O)C1OC1OCC(O)C(O)C1O,,-6.088,12.063,4.0,0,ZISPNNMNSQFMCA-UHFFFAOYSA-N,0.816643,,, -NCGC00381348-01,,CC(C/C=C/C(C)(C)O)C1CCC(C)(O)C(O)C1,,-4.4238,26.308,2.4,0,ZITIZEOASAIDKB-UHFFFAOYSA-N,37.685762,,, -NCGC00379136-01,,O=C1COc2nccc(-c3ccccc3F)c2CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1,,,0.0,4.0,0,ZIXNJVGTAXRKAP-UHFFFAOYSA-N,,,, -NCGC00385544-01,,C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc(O)c(OC)c3)O[C@]2(OC)CC1=O,,-4.633,11.654,4.0,0,ZJCOLWRTVHBIBE-UHFFFAOYSA-N,23.280875,,, -NCGC00346663-03,,O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,,,0.0,4.0,0,ZJDOESGVOWAULF-UHFFFAOYSA-N,,,, -NCGC00380115-01,,Cc1cc(O)cc(Oc2cc(C)c(C(=O)O)c(O)c2)c1,,-4.4238,42.379,3.0,0,ZJEIMBOWRAUNAN-UHFFFAOYSA-N,37.685762,,, -NCGC00402304-03,,O=C(O)c1cc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)c2ccc(Oc3ccccc3)cc2)ccc1O,,,0.0,4.0,0,ZJMHQDKLWUWPDR-UHFFFAOYSA-N,,,, -NCGC00390636-01,,C=CC(=O)N1CCN(C(=O)CNc2cc(-c3ccccc3Cl)c(Cl)cc2OC)CC1,,,0.0,4.0,0,ZJWLFLPGQCYBSE-UHFFFAOYSA-N,,,, -NCGC00379145-08,,COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1,,,0.0,4.0,0,ZJZWZIXSGNFWQQ-UHFFFAOYSA-N,,,, -NCGC00347648-02,,C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O,,,0.0,4.0,0,ZKFPZHCUDJBDJO-UHFFFAOYSA-N,,,, -NCGC00378574-02,,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1,,-5.4738,13.18,4.0,0,ZKIAIYBUSXZPLP-UHFFFAOYSA-N,3.358747,,, -NCGC00385442-01,,O=C1C=CC2OC(c3ccccc3)C(O)C2O1,,,0.0,4.0,0,ZKIRVBNLJKGIEM-UHFFFAOYSA-N,,,, -NCGC00263567-04,,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,,-5.1238,20.619,4.0,0,ZKLPARSLTMPFCP-UHFFFAOYSA-N,7.519298,,, -NCGC00168992-02,,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,,-4.5738,-17.613,4.0,0,ZKSZEJFBGODIJW-UHFFFAOYSA-N,26.679476,,, -NCGC00485979-01,,CC[C@@H](C)[C@@H]1OC2(C=C[C@H]1C)C[C@@H]1C[C@H](C/C=C(\C)[C@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)/C=C/C=C3\CO[C@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]34O)O2,,-5.733,16.0,4.0,0,ZKWQQXZUCOBISE-UHFFFAOYSA-N,1.849266,,, -NCGC00378746-02,,CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1,,,0.0,4.0,0,ZKXLQCIOURANAD-UHFFFAOYSA-N,,,, -NCGC00386436-03,,O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1,,-4.5238,36.128,3.0,0,ZKXZLIFRWWKZRY-UHFFFAOYSA-N,29.934865,,, -NCGC00485529-01,,C=C[C@@]1(C)CC(=O)C2[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C,,-5.0969,12.0,4.0,0,ZKZMDXUDDJYAIB-UHFFFAOYSA-N,8.000837,,, -NCGC00263271-10,NCGC00263271-01,COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,,,6.0,4.0,0,ZLHFILGSQDJULK-UHFFFAOYSA-N,4.744356,,, -NCGC00389640-01,,O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OC(F)(F)F)cc1)C2,,-5.8238,10.5,4.0,0,ZLHZLMOSPGACSZ-UHFFFAOYSA-N,1.500297,,, -NCGC00380693-01,,C/C=C(\C)C1C=CC2CC(C)CC(C)C2C1C(=O)C1=C(O)C(CC(C)(O)C(=O)O)NC1=O,,-4.8851,44.218,3.0,0,ZLIYAXUPOBJNFP-UHFFFAOYSA-N,13.029907,,, -NCGC00381377-01,,COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@H]2O,,-4.6238,-15.444,4.0,0,ZLLQQKITWRWKTD-UHFFFAOYSA-N,23.778108,,, -NCGC00380513-01,,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C(=O)C=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O,,,0.0,4.0,0,ZLOTZUGMLIVSJQ-UHFFFAOYSA-N,,,, -NCGC00378654-01,,CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1,,,0.0,4.0,0,ZLVXBBHTMQJRSX-UHFFFAOYSA-N,,,, -NCGC00388356-01,,C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/C(=O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O,,-5.5738,17.5,1.4,0,ZMAODHOXRBLOQO-UHFFFAOYSA-N,2.667948,,, -NCGC00263140-03,,C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl,,-5.3738,17.12,4.0,0,ZMELOYOKMZBMRB-UHFFFAOYSA-N,4.228412,,, -NCGC00381133-01,,C/C=C(\C)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,,-4.8851,-20.393,4.0,0,ZMIQCOSRPMWYLS-UHFFFAOYSA-N,13.029907,,, -NCGC00386613-01,,COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C,,-5.5238,11.896,4.0,0,ZMNWFTYYYCSSTF-UHFFFAOYSA-N,2.993486,,, -NCGC00386735-01,,CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc2nc(N)sc12,,,0.0,4.0,0,ZMQSLMZOWVGBSM-UHFFFAOYSA-N,,,, -NCGC00370952-01,,O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1,,-5.3738,17.022,4.0,0,ZMYOIZHRXABMFZ-UHFFFAOYSA-N,4.228412,,, -NCGC00380963-01,,C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12,,,0.0,4.0,0,ZMZWVJLMOBCSEP-UHFFFAOYSA-N,,,, -NCGC00370914-01,,Cc1c(NC(=O)N2CCOCC2)ccc2c1c1ccccc1n2C(C)C,,,0.0,4.0,0,ZNFMHLDBJPAFEQ-UHFFFAOYSA-N,,,, -NCGC00370824-01,,O=[N+]([O-])c1cc(Cl)ccc1[S+](=O)([O-])N1CCN(Cc2ccccc2)CC1,,,0.0,4.0,0,ZNLVYSJQUMALEO-UHFFFAOYSA-N,,,, -NCGC00015467-36,,COc1ccc(Cl)cc1C(=O)NCCc1ccc([S+](=O)([O-])NC(=O)NC2CCCCC2)cc1,,-5.2238,26.249,2.4,0,ZNNLBTZKUZBEKO-UHFFFAOYSA-N,5.972791,,, -NCGC00485934-01,,CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,,,0.0,4.0,0,ZNOVTXRBGFNYRX-UHFFFAOYSA-N,,,, -NCGC00390572-01,,O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1,,-5.3238,11.404,4.0,0,ZNSVOHSYDRPBGI-UHFFFAOYSA-N,4.744356,,, -NCGC00385822-01,,CC1(C)[C@@H]2CC=C(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1C2,,-4.9851,-12.411,4.0,0,ZNYZPDGJGQZDPM-UHFFFAOYSA-N,10.350023,,, -NCGC00351570-01,,COC(=O)c1ccnc(-c2cc(C(=O)Nc3ccc(C4(N)CC4)cc3)ccn2)c1,,-4.4238,17.17,4.0,0,ZNZRKTDISKQXSK-UHFFFAOYSA-N,37.685762,,, -NCGC00351604-09,,Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C2CCCC2)c(=O)[nH]1,,-4.9738,19.31,4.0,0,ZOIBZSZLMJDVDQ-UHFFFAOYSA-N,10.621291,,, -NCGC00485347-01,,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,,,0.0,4.0,0,ZOIUUCNFVDJSJK-UHFFFAOYSA-N,,,, -NCGC00385910-01,,C=C(C(=O)O)[C@H]1C[C@]2(C)C(=O)CC[C@]23O[C@H]1C[C@@H]3C,,-4.5738,-14.97,4.0,0,ZONXEWIGPLHXNT-UHFFFAOYSA-N,26.679476,,, -NCGC00485306-01,NCGC00485353-01,Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1,Nc1nc(=O)c2ncn(C3OC4COP(=O)(O)OC4C3O)c2[nH]1,,0.0,4.0,0,ZOOGRGPOEVQQDX-UHFFFAOYSA-N,,,, -NCGC00389331-01,,Cc1ccc(NC(=O)c2ccc(CN3CCC(N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1ncc(-c2cncnc2)cn1,,,0.0,4.0,0,ZOPBZHLJXQAQON-UHFFFAOYSA-N,,,, -NCGC00386948-01,,CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1,,-5.4738,10.853,4.0,0,ZOPNBMMVVZRSGH-UHFFFAOYSA-N,3.358747,,, -NCGC00385659-01,,C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCO,,-5.283,25.347,1.4,0,ZORMCMFEBIUIRM-UHFFFAOYSA-N,5.211939,,, -NCGC00386513-01,,CCNC(=O)[C@H]1O[C@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O,,,0.0,4.0,0,ZOTHAEBAWXWVID-UHFFFAOYSA-N,,,, -NCGC00183831-01,,CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]1OC(=O)[C@@H]2OC(C)=O,,,0.0,4.0,0,ZOZKYEHVNDEUCO-UHFFFAOYSA-N,,,, -NCGC00384564-01,,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,,,0.0,4.0,0,ZPEADZHVGOCGKH-UHFFFAOYSA-N,,,, -NCGC00380934-01,,C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCOC(=O)/C=C/c1ccc(O)c(O)c1,,,0.0,4.0,0,ZPEFYJBGAZLAKK-UHFFFAOYSA-N,,,, -NCGC00381043-01,,O=C(/C=C/c1ccc(O)cc1)OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,,-4.9351,-16.697,4.0,0,ZPHQZULZLQMWGY-UHFFFAOYSA-N,11.612917,,, -NCGC00380914-01,,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H]2O)ccc1O,,,0.0,4.0,0,ZPIDHNQIWCJXAS-UHFFFAOYSA-N,,,, -NCGC00381438-01,,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,,-5.0507,-13.774,4.0,0,ZPKOPBUGDKNHJM-UHFFFAOYSA-N,8.899025,,, -NCGC00386861-01,,C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)O,,-4.7238,15.534,4.0,0,ZPKZAFDYFVJULO-UHFFFAOYSA-N,18.887623,,, -NCGC00384201-02,,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccc(OC)c2)c1,,,0.0,4.0,0,ZPLBXOVTSNRBFB-UHFFFAOYSA-N,,,, -NCGC00485341-01,,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1,,,0.0,4.0,0,ZPNCQMJLTSFJQH-UHFFFAOYSA-N,,,, -NCGC00386334-02,,CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F,,,0.0,4.0,0,ZPPUMAMZIMPJGP-UHFFFAOYSA-N,,,, -NCGC00385432-01,,COc1cc(C2c3cc4c(c(O)c3CC(CO)C2C(=O)O)OCO4)cc(OC)c1O,,,0.0,4.0,0,ZPRHCDZDUFZRGH-UHFFFAOYSA-N,,,, -NCGC00380780-01,,COCC1OC(n2cnc3c(=O)[nH]cnc32)C(O)C1O,,-4.6738,-14.249,4.0,0,ZPSJPRVORZWSKK-UHFFFAOYSA-N,21.192261,,, -NCGC00378886-01,,OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21,,,0.0,4.0,0,ZPXSCAKFGYXMGA-UHFFFAOYSA-N,,,, -NCGC00385764-01,,CC1(C)CC2=C3C=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C(O)C1,,-4.9351,19.277,4.0,0,ZQENWRDSPSBPLG-UHFFFAOYSA-N,11.612917,,, -NCGC00387225-01,,Cc1cc(F)ccc1-c1nc(NCCNC(=N)NC#N)nc2c1ccc(=O)n2-c1c(F)cccc1F,,,0.0,4.0,0,ZQFBVJBAWLZLOM-UHFFFAOYSA-N,,,, -NCGC00017388-05,,CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12,,-4.5238,36.791,3.0,0,ZQHDVMCIDXEICF-UHFFFAOYSA-N,29.934865,,, -NCGC00347501-02,,C=C1CCC2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1CCc1ccoc1,,,0.0,4.0,0,ZQHJXKYYELWEOK-UHFFFAOYSA-N,,,, -NCGC00385391-01,,CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(O)(CO)C2CC(O)C(C)(O)C2C1,,-4.6851,-12.588,4.0,0,ZQIOVWYOYSNXID-UHFFFAOYSA-N,20.651011,,, -NCGC00188863-10,,CCCCc1oc2ccc(N[S+](C)(=O)[O-])cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,,,0.0,4.0,0,ZQTNQVWKHCQYLQ-UHFFFAOYSA-N,,,, -NCGC00381716-02,,COc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1,,-4.4738,37.119,3.0,0,ZQUSFAUAYSEREK-UHFFFAOYSA-N,33.587471,,, -NCGC00387458-01,,COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12,,-5.5238,20.534,1.4,0,ZQUSYVORYNBGLG-UHFFFAOYSA-N,2.993486,,, -NCGC00380502-01,,OC1COC(OCC2OC(OCCc3ccccc3)C(O)C(O)C2O)C(O)C1O,,,0.0,4.0,0,ZRGXCWYRIBRSQA-UHFFFAOYSA-N,,,, -NCGC00385701-01,,CC(CO)C1CCC2(C)CC3C(CO)CC(O)C3C(C)(O)C/C=C/12,,-4.683,25.077,2.4,0,ZRHLUTXOIYNCOW-UHFFFAOYSA-N,20.749102,,, -NCGC00385528-01,,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1,,,0.0,4.0,0,ZROMRLOBUYCHGL-UHFFFAOYSA-N,,,, -NCGC00169107-02,,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)[C@@H]2OC(C)=O)cc1,,-5.3507,45.532,2.2,1,ZRTBPOAMWLLGTO-UHFFFAOYSA-N,4.460078,,, -NCGC00385162-01,,CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C,,,0.0,4.0,0,ZRVDANDJSTYELM-UHFFFAOYSA-N,,,, -NCGC00169912-03,,COc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1,,,0.0,4.0,0,ZRZQXSGEIJXJEO-UHFFFAOYSA-N,,,, -NCGC00381297-01,,C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC1=CC[C@@H]1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,,,0.0,4.0,0,ZSBANYQFXZZUDM-UHFFFAOYSA-N,,,, -NCGC00389461-02,,Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O,,,0.0,4.0,0,ZSBOMTDTBDDKMP-UHFFFAOYSA-N,,,, -NCGC00378760-01,,CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)OCO2,,-5.3238,18.0,4.0,0,ZSDCIRYNTCVTMF-UHFFFAOYSA-N,4.744356,,, -NCGC00380986-01,,COc1c(C)c(OCC=C(C)C)cc2c1C(=O)NC2=O,,,0.0,4.0,0,ZSSDQYBHZQJKGP-UHFFFAOYSA-N,,,, -NCGC00169011-03,,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O,,-4.583,16.0,4.0,0,ZSVLMDBFFSSVAK-UHFFFAOYSA-N,26.121572,,, -NCGC00370889-01,,Cc1cn(C[C@H](N)C(=O)O)c(=O)n(Cc2ccsc2C(=O)O)c1=O,,,0.0,4.0,0,ZTAZUCRXCRXNSU-UHFFFAOYSA-N,,,, -NCGC00385206-01,,C=C(C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12)C(O)CO,,,0.0,4.0,0,ZTDFZLVUIVPZDU-UHFFFAOYSA-N,,,, -NCGC00346582-08,,FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1,,-4.5738,-14.019,4.0,0,ZTFBIUXIQYRUNT-UHFFFAOYSA-N,26.679476,,, -NCGC00384773-01,,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,,,0.0,4.0,0,ZTMPDTJBTNGZJH-UHFFFAOYSA-N,,,, -NCGC00386168-01,,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,,-5.2851,29.52,2.4,0,ZTQSADJAYQOCDD-UHFFFAOYSA-N,5.187299,,, -NCGC00385212-01,,C=C1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1,,-5.3969,28.38,2.4,0,ZTRKHQRICPULDJ-UHFFFAOYSA-N,4.009917,,, -NCGC00378584-05,,CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1,,-5.3738,15.615,4.0,0,ZTUJNJAKTLHBEX-UHFFFAOYSA-N,4.228412,,, -NCGC00380762-01,,CC(=O)OC1C(O)CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C,,-4.9851,35.783,3.0,0,ZTVXBYHCHQJAQR-UHFFFAOYSA-N,10.350023,,, -NCGC00179944-04,,C/C(=C/CCC(CO)C1CCC2(C)C3CCC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)CC(O)C45CC35CCC12C)COC1OC(CO)C(O)C(O)C1O,,-5.7507,30.5,2.4,0,ZTYDPVHKIPHQAR-UHFFFAOYSA-N,1.775589,,, -NCGC00485226-01,,O=S(=O)([O-])c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,,,0.0,4.0,0,ZUEJJBKBTNSMGJ-UHFFFAOYSA-N,,,, -NCGC00165726-04,,CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21,,,0.0,4.0,0,ZUHIXXCLLBMBDW-UHFFFAOYSA-N,,,, -NCGC00379216-03,,O=C1CSc2ccccc2N1Cc1cccc(C(F)(F)F)c1,,,0.0,4.0,0,ZUIJXKLTUFCDGO-UHFFFAOYSA-N,,,, -NCGC00346668-04,,CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C,,,0.0,4.0,0,ZULJGOSFKWFVRX-UHFFFAOYSA-N,,,, -NCGC00485206-01,,Nc1nc(=O)c2c([nH]1)NC[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C2,,,0.0,4.0,0,ZUQBAQVRAURMCL-UHFFFAOYSA-N,,,, -NCGC00285960-02,,CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,,-4.5238,9.59,4.0,0,ZUTUWJYMCADJHD-UHFFFAOYSA-N,29.934865,,, -NCGC00380994-01,,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,,-4.9851,-15.22,4.0,0,ZUXLIBRTWRBKLQ-UHFFFAOYSA-N,10.350023,,, -NCGC00379224-02,,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1,,,0.0,4.0,0,ZUXNHFFVQWADJL-UHFFFAOYSA-N,,,, -NCGC00387189-01,,Cc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(C(C)(C)C)nnc2c1F,,,0.0,4.0,0,ZVBTZTQYHOXIBC-UHFFFAOYSA-N,,,, -NCGC00381185-01,,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@]34O[C@](OC)(CC[C@]3(C)[C@H]1C2)OC4(C)C,,-4.6851,-12.364,4.0,0,ZVFMDVFPBVFGPG-UHFFFAOYSA-N,20.651011,,, -NCGC00386281-01,,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C,,-5.6351,51.933,1.2,1,ZVGNESXIJDCBKN-UHFFFAOYSA-N,2.317081,,, -NCGC00244257-08,,N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,,-4.4738,-12.704,4.0,0,ZVHNDZWQTBEVRY-UHFFFAOYSA-N,33.587471,,, -NCGC00263199-03,,CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)n1,,,0.0,4.0,0,ZVIWALRWYYSHSU-UHFFFAOYSA-N,,,, -NCGC00179726-03,,O=C(OCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C(=O)C2C=CC1C1C=CC(=O)C(O)(C(=O)OCc3cccc(O)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C21,,-5.2969,33.741,3.0,0,ZVIWXYIZIRJDPV-UHFFFAOYSA-N,5.048187,,, -NCGC00346498-01,,CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)N[S+](=O)([O-])C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O,,-5.3238,40.32,3.0,0,ZVTDLPBHTSMEJZ-UHFFFAOYSA-N,4.744356,,, -NCGC00169365-03,,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C3(O)C(C)(C)OC(=O)CCC3(C)C1C2,,-4.8351,13.5,4.0,0,ZVTVYIVILDSYIK-UHFFFAOYSA-N,14.619796,,, -NCGC00386343-01,,CCCc1ccc(OCC(=O)N(Cc2nc(-c3cccnc3)no2)C(C)C)cc1,,,0.0,4.0,0,ZVVXAODXPVWGMF-UHFFFAOYSA-N,,,, -NCGC00378798-01,,N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1,,-4.9738,18.341,4.0,0,ZWFKJFUFYPOTKL-UHFFFAOYSA-N,10.621291,,, -NCGC00384851-01,,C=C1C(OC(C)=O)CCC2(C)CCC(C(C)(C)O)CC12,,-4.5238,20.523,4.0,0,ZWIVVTOKXTZAOT-UHFFFAOYSA-N,29.934865,,, -NCGC00385288-01,,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,,,0.0,4.0,0,ZWUABKNXVCUVCG-UHFFFAOYSA-N,,,, -NCGC00387214-02,,N=C(N)NCCC[C@H](NC(=O)c1sccc1N[S+](=O)([O-])c1cccc2nsnc12)C(=O)O,,,0.0,4.0,0,ZWWMEDURALZMEV-UHFFFAOYSA-N,,,, -NCGC00386590-01,,CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(O)cc34)[C@@H]1C2,,-5.4238,17.65,4.0,0,ZXBHFWFKSIYJEK-UHFFFAOYSA-N,3.768576,,, -NCGC00263143-04,,N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1,,,0.0,4.0,0,ZXGGCBQORXDVTE-UHFFFAOYSA-N,,,, -NCGC00263107-02,,CC[C@@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(CCc3ccccc32)CC1,,,0.0,4.0,0,ZXMXAOYWSLZLQM-UHFFFAOYSA-N,,,, -NCGC00371134-01,,N#CSc1cc(SC#N)c(N)nc1N,,-5.2969,103.226,2.1,1,ZXOBLNBVNROVLC-UHFFFAOYSA-N,5.048187,,, -NCGC00390647-01,,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2,,,0.0,4.0,0,ZXSGSFMORAILEY-UHFFFAOYSA-N,,,, -NCGC00346826-04,,COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3OC)C2)C1c1cccc(O)c1,,-4.4738,12.419,4.0,0,ZXSWZQSYZYMZKS-UHFFFAOYSA-N,33.587471,,, -NCGC00183859-01,,CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C,,,0.0,4.0,0,ZYEPZINLLPPBMI-UHFFFAOYSA-N,,,, -NCGC00346699-06,,CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,,-5.0738,15.051,4.0,0,ZYQXEVJIFYIBHZ-UHFFFAOYSA-N,8.436791,,, -NCGC00389251-01,,COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1,,,0.0,4.0,0,ZYVXTMKTGDARKR-UHFFFAOYSA-N,,,, -NCGC00169076-02,,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H]1O,,-5.6507,9.0,4.0,0,ZYZHMHXSPPAVCD-UHFFFAOYSA-N,2.235334,,, -NCGC00169449-02,,COc1cc(CCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,-4.833,-10.809,4.0,0,ZZDVZVBAZHPHLY-UHFFFAOYSA-N,14.689239,,, -NCGC00370846-01,,COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC,,-5.0238,18.64,4.0,0,ZZMFJJDBKSYGRM-UHFFFAOYSA-N,9.466235,,, -NCGC00380925-01,,COc1cc2c(cc1O)C(c1ccc(O)cc1)C(C)C(C)C2,,-4.3738,-11.585,4.0,0,ZZNLYJRVCVLQOY-UHFFFAOYSA-N,42.284121,,, -NCGC00385671-01,,CC(=O)OC[C@]1(O)[C@H]2[C@H](OC(=O)CC(C)C)OC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2C[C@@H]1O,,-4.9351,-14.815,4.0,0,ZZSVMUQQFFDKCD-UHFFFAOYSA-N,11.612917,,, -NCGC00370884-01,,CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)OCCO3)ccc21,,,0.0,4.0,0,ZZUKALQMHNSWTK-UHFFFAOYSA-N,,,, -NCGC00370813-01,,N=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1,,,0.0,4.0,0,ZZVGLDBDDYESAB-UHFFFAOYSA-N,,,, -NCGC00384912-01,NCGC00347780-02,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(CO)C(O)C1O,,8.3305,4.0,0,ZZVZUHRMTUSANL-UHFFFAOYSA-N,, 5.00429,, -NCGC00386190-05,,CC(C)c1cc(-c2ccc(F)c3ccccc23)nc(N)n1,,,0.0,4.0,0,ZZZQXCUPAJFVBN-UHFFFAOYSA-N,,,,