smiles
stringlengths 7
778
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CCCCc1nc(C)c(C(C)C)c(NCC)n1 |
Cn1cc(C2CN(C(=O)C34CCC(CC3)C4)CCO2)cn1 |
CC(C)C1CCCN1C(c1cccc(F)c1)C(C)[NH3+] |
O=C([O-])c1cnc(c2ccc(OCc3ccccc3)cc2)cc1C(=O)[O-] |
COc1ccc(OC)c(Oc2cccc(CNc3ccc4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)c2)c1 |
CCC(C)c1nccc(C(C)C)n1 |
CCc1nc(Br)cc(NCCc2ncn[nH]2)n1 |
CC(Cc1ccc(C(=O)[O-])cc1)[NH+](C)C |
CCCCC(F)(F)C(=O)CCC1C(CCCCCCC(=O)[O-])CCC1OC1CCCCO1 |
O=C(Cn1cnc2ccccc2c1=O)NCCNc1cc(N2CCCC2)ncn1 |
COc1cc2c(Oc3ccc(C)cc3C(=O)c3ccccc3)ccnc2cc1OCCCc1[nH]ccc1CCO |
CCc1ccc2oc(C=CC(=O)[O-])c(C3CC3)c2c1 |
COc1ccc(CN(Cc2cccc(OC(F)(F)F)c2F)C(=O)c2cc(C(C)(C)C)nn2C)c(OC)c1 |
Cc1ccc(CNC(=O)c2ccc3ccccc3n2)c(C)c1 |
COCC(=O)NC1CCN(C(=O)Nc2ccc(C(=O)[O-])cc2)CC1 |
CC(SCc1cccc(Br)c1)C(=O)N1CCCCC1 |
CC(C)C(C)(O)CNC(=O)C=Cc1csc(Br)c1 |
CCCN1C(=O)C(=O)C(=C([O-])c2ccc(F)cc2)C1c1ccc(OCC(C)C)cc1 |
COc1ccc2c3c1OC1C(OC(=O)c4cccc(O)c4)=CCC4C(C2)[NH+](C)CCC314 |
CCCCCCCc1ccc(C(=O)Oc2ccc3cc(C#N)ccc3c2)cc1 |
CCCCC1C=CCN1S(=O)(=O)c1ccc(C)cc1 |
CN(CC(F)(F)F)C1CC([NH3+])c2ccccc21 |
CCCCc1ccc(N2C(=O)CC([NH+]3CCC(c4nc5ccccc5o4)CC3)C2=O)cc1 |
CNC(=O)c1c(C)cccc1NC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 |
COCCCn1ncc2cc(NC(=O)NC(C)c3ccccc3)nc(CO)c21 |
Cc1oc(c2cccc(Cl)c2)nc1C[NH+]1CCN(c2cnccn2)CC1 |
CC[NH+]1CCC(CNc2cc(Cl)ccc2C#N)CC1 |
CCCCCCCCCCP(CCCCCCCCCC)C12CCC(CC1)C2 |
Cc1cc(C)nc(C2CCN(C(=O)CCc3c(C)noc3C)C2)n1 |
O=c1c(c2ccccc2)nc2c(Cl)c3ncccc3cc2n1Cc1ccccc1 |
NC(=O)CCC(NC(=O)C([NH3+])CO)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)[O-] |
O=c1c2cn(Cc3ccc(F)cc3)c(=O)c-2c([O-])c2nc[nH][nH]c1=2 |
CS(=O)(=O)c1ccc(c2cc3c(cc2F)nc2n3C(c3ccccc3OC(F)F)CN(S(C)(=O)=O)C2)cc1 |
CC(C)CN(CC(C)C)C(=O)C(=O)Nc1ccc(Br)cc1 |
Cn1c(=O)c2cc(C(=O)NCC3(O)CCCC3)sc2n(C)c1=O |
O=C(CCCc1cccs1)NC1C=CC(C(=O)[O-])C1 |
O=C(CSc1nnc(CNC(=O)c2cccs2)n1c1cccc(C(F)(F)F)c1)Nc1nccs1 |
CCCCN(CCC[NH3+])C(=O)C[NH+]1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)[O-])C1CCOc1ccccc1OC |
CC1CCN(C(=O)NCC2CCC[NH+]2C)CC1(F)F |
Cc1[nH]c2ncnc(NC(=O)C3CCN(c4ccc(Cl)cn4)CC3)c2c1C |
NC(CC1CC2CCC1C2)C(F)F |
COc1ccccc1CCNc1nc(Cl)ncc1[N+](=O)[O-] |
Cc1ccc(CN2CC(C(C)S)CC2=O)cc1 |
CC(C)C(=O)N(CCC(=O)[O-])CC1CC1 |
C=C1CC(=CO)C(C(=S)c2ccccc2)=C(OC)C1=O |
CCC1(NC(=O)C(=O)NN)CCOC1 |
COc1ccc(Nc2nc(NC3CCCCCC3)nc(OC3CCCCC3F)n2)cc1Cl |
O=C(c1csc(c2ccsc2)n1)N1CCC[NH+](Cc2ccccc2)CC1 |
COc1cc(S(C)(=O)=O)c(OC)cc1C1(C(=O)[O-])CCCCC1 |
C=CCNc1nc(c2ccccc2)nc(n2ccnc2)n1 |
Cn1cccc1CN(C(=O)CN(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CCCCC1)C1CC1 |
O=C(NC1CCCC(O)C1O)c1cnc(C2CC2)nc1 |
O=c1c2cc(I)ccc2nc(C=Cc2ccc3c(c2)OCO3)n1c1ccc(Cl)cc1Cl |
Cc1cc(C)c(CNC(=O)C(C)O)cc1C |
CN1CCc2cc(C(CNC(=O)c3c(F)cccc3Cl)[NH+]3CCCCC3)ccc21 |
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1F |
COc1ccccc1C(=O)NC(C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)C(C)C |
COc1cc(C([NH3+])c2ccsn2)sn1 |
O=C(NC(Cc1cnc[nH]1)C(=O)CCC(=O)N1CCCC1C(=O)[O-])c1ccccc1 |
O=C(NCCc1cn2cc(F)ccc2[nH+]1)c1cccc(F)c1 |
COc1ccc2[nH]cc(CC(=O)Nc3ccc(C)cc3C)c2c1 |
CCCOS(=O)c1c(S(=O)OCCC)c2c(C)cc(C)cn2c1C(=O)c1ccc(C)cc1C |
Cc1ccc(F)c(C(=O)Cc2ccc(F)cc2Cl)c1F |
C=CCOc1ccc(C(=O)Nc2ccc(O)cc2)cc1Br |
COC(=O)CC1c2ccccc2[NH+]=C(N2CCN(CC[NH+](C)C)CC2)N1c1ccc(c2ccccc2)cc1 |
CN(Cc1cc(Br)cs1)C(=O)c1cccc(Cl)c1F |
CN(C)c1ccc(c2ccc3ccccc3n2)c(B(c2ccccc2)c2ccccc2)c1 |
CC(OCC(O)C[NH2+]C(C)(C)CC1Cc2ccccc2C1)c1cccc(C(F)(F)F)c1CCC(=O)[O-] |
O=C(c1cc(F)cc2nccnc12)N1CCC(NS(=O)(=O)c2cccs2)CC1 |
Cc1ccc(CN(C(=O)COc2c(C)cc(C)cc2C)C2CCS(=O)(=O)C2)cc1 |
CCCNc1cc(CC)nc(C2CCCS2)n1 |
Cc1ncc(C[NH2+]C(C)C)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12 |
N#CC(C#N)=C1C2=C([NH2+]C3C(=C(C#N)C#N)c4ccccc4C3N2)c2ccccc21 |
C[NH+](CCC[NH3+])C1CCCCCCCCCCC1 |
CC(C)NCCS(=O)(=O)N1CC(C)[NH+](C)C(C)C1 |
CCOC(=O)CCCCCCn1cc(N(CCO)CCO)c(=O)[nH]c1=O |
Cc1cc(Cl)c(F)c(N2C(C3CCCCC3)=CCC(C)C(C(=O)OCc3ccccc3)C2c2ccc(F)c(Cl)c2)c1CC(=O)OC(C)(C)C |
COC(=O)C(C)(C)Cc1ccc(c2ccc(CC(C)(C)C(=O)OC)cc2)cc1 |
CC(=CC(F)(F)F)C1C(C(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C |
COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 |
CC(CCNC(=O)c1cc(F)ccc1O)CCC(=O)[O-] |
O=c1c(NCc2cccc(F)c2)c(Cl)cnn1CC1CC1 |
NC(=O)c1cc(Cl)cn(CC23CC4CC(CC(C4)C2)C3)c1=[NH2+] |
CC1(C)CC(O)(C[NH3+])C(C)(C)O1 |
CNC(=O)c1ccc(C)c(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C)C(=O)Nc3cc(NC(=O)c4ccccc4F)ccc3F)CC2)c1 |
Cc1nn(c2ccc(F)cc2)c(Cl)c1C[NH+]1CCC(C(C)O)C1 |
CCC(O)(c1ccsc1Cl)C1CCC1 |
O=Cc1cc(Cl)ncc1C(F)F |
Cc1cc(n2c(C)cc(C(=O)N(C)C(CO)c3cccc(F)c3)c2C)no1 |
CC(=O)NC1(C)CC(c2ccc(F)cc2)OC(c2ccc(C)cc2OCC(=O)[O-])C1 |
CCC(=O)Nc1cccc(C(=O)Nc2cc(OC)ccc2OC)c1 |
CCOc1c(Br)cc(Cl)cc1NC(COC)C(C)C |
O=CCC(=O)CC(=O)C(=O)[O-] |
Cn1nc(C(=O)NCc2cccnc2)c2c1CN(C(=O)COc1ccccc1)C2 |
Cc1cc2ccccc2c(c2ccc(c3cc(C)cc4ccccc43)c3cc4ccccc4cc23)c1 |
O=c1c(Sc2ncc[nH]2)coc2ccccc12 |
CC(=O)c1c(C(F)(F)F)n(C)c2c(C)c(C)ccc12 |
COCCC(C)(O)CNC(=O)C=Cc1cccc(F)c1 |
O=C(C=Cc1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccccc1)NCCNC(=O)c1ccc(NN=Cc2ccccc2S(=O)(=O)[O-])nc1 |
CCCCCCCCCOc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1Br |