smiles
stringlengths 7
778
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[NH3+]CCOCC(=O)N1CCC([NH+]2CCOCC2)C1 |
Cc1cc(F)ccc1NC(=O)COc1ccccc1 |
CC(C)CC1NC(=O)CC1C1CC1 |
CC(C)(C)OC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CCC(=O)OC1CCCCC1)C(=O)NCC[NH+]1CCOCC1 |
CCc1c([O-])c(C(=O)[O-])c(=O)[nH]c1c1ccc2c(cc(C[NH2+]C(CF)CF)n2C)c1 |
C=C(C(=O)OCC)C1(c2ccc([N+](=O)[O-])cc2)OC(c2ccccc2)=C(C#N)C12C(=O)Nc1ccc(C)cc12 |
C=C(NNC(=O)c1ccc(N)cc1)c1cccc(NC(C)=O)c1 |
O=C(Nc1ccccc1)c1ccc(NC(=S)Nc2ccccc2)cc1 |
Cc1cocc1c1nnn(C)c1C(=O)[O-] |
CC(=O)c1cccc(NCCC2CCC[NH2+]2)c1 |
CC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cccc2ccccc12 |
Cc1ccccc1CC[NH2+]C=C(C#N)C(=O)NCC1CCCO1 |
CCN(CCC(=O)OC)c1c(C#N)c[nH+]c2ccccc12 |
C1=CC(C2C=CC(N(c3ccccc3)c3ccc(c4cccc5ccccc54)cc3)=CC2)=CC(c2ccc(N(c3ccccc3)c3ccc(c4cccc5ccccc54)cc3)cc2)C1 |
CCCCCCCCCCCCCCc1ccccc1OCCCCOC(=O)C(CC)[N+](C)(C)Cc1ccccc1 |
FC(F)(F)C1(NCc2csc3ccccc23)CC1 |
CC(=O)Nc1ccc(NC(=O)Cn2c3ccccc3cc2c2ccccc2)c(Cl)c1 |
CS(=O)(=O)c1c(F)cc(CC2([NH3+])CC2)cc1F |
CC1(CNC(=O)N2CCc3c(Cl)cccc32)CCC(=O)N1 |
CCC(Nc1c(C)cccc1F)c1cccc(Br)c1 |
CCN(CC)C(=O)CCN(c1ccc(Cl)cc1C)S(C)(=O)=O |
[NH3+]CCc1nccn2nccc12 |
CCN(Cc1cccc(F)c1)C(=O)CSc1nnc(N)s1 |
O=C(c1nc2cc(Cl)c(Cl)cc2[nH]c1=O)N1CCCC1CC1CCCCC1 |
CC(C)Cc1coc(C2CCC[NH+]2CCn2nccn2)n1 |
COC(=O)C1C2C=CC(C(C(=O)[O-])C2C(=O)[O-])C1C(=O)[O-] |
O=C(NC1C=CC(C(=O)[O-])C1)c1ccc([N+](=O)[O-])c(F)c1 |
Cn1ncc(N=Cc2ccc(Cl)c([N+](=O)[O-])c2)c1C(=O)NCc1ccco1 |
CCN(C(=O)N(C)C1CCCC(C)C1)C(C)CC(=O)[O-] |
CN(CCOc1ccc(C[NH+](CC(=O)[O-])Cc2ccccc2)cc1)c1ccccn1 |
C=CCCCCC=CCCCCCCCCCC |
CC1CCN(c2ccc(C(N)=O)cn2)C1C[NH3+] |
CC(C)N1CCC([NH2+]CCc2ccc3c(c2)OCCO3)C1 |
C[NH+]=C(NCCNS(=O)(=O)c1cccnc1)NC1CCN(c2c(F)cccc2F)C1 |
COc1cc(O)c(F)c(c2cc(C(=O)[O-])no2)c1OC |
CCC(O)CCC[NH+](C)C1CC[NH+](C)CC1 |
CC1CCCC[NH+]1CCCCNc1nc2n(C(C)(C)C)[nH]cc-2c(=O)n1 |
CC(C)Cc1ccc(C(C[NH3+])C2CCCC2)cc1 |
NC(=[NH2+])c1ccc(O)c(Oc2nc(Oc3cccc([NH+]=C(N)N)c3)c(F)c(OC3CC[NH+](CC(=O)[O-])CC3)c2F)c1 |
Cc1cc(Br)cc2[nH]c3c(=O)[nH][nH]c(=O)c3c(=O)c12 |
NC(=O)C(NC(=O)c1cc(C(=O)NCc2cccc(OC(F)F)c2)ncn1)c1ccc(c2nn[n-]n2)cc1 |
CC1OC(n2cc(c3ccccc3)c3c2[NH+]=CN(Nc2cccc(C(F)(F)F)c2)C3)C(O)C1O |
CC(C)(C)c1ccc(CN2CCC3(CCN(c4ncc(C(=O)NCC(O)c5ccccn5)s4)CC3)Oc3c(F)cccc32)cc1 |
CC(C)(O)c1cccc(S(=O)(=O)I)c1 |
CCN(CC)[Si](C)(C)CCC(F)(F)F |
Nc1cc(F)c(c2cccnc2)c(F)c1 |
C[NH+]1CCC2(CC(SS)C2)C1 |
Cc1cccc(CC=CCCO)c1 |
COCCn1ccnc1C[NH+]1CCC2(CN(C)C(=O)CO2)C1 |
O=C(CCc1ccccc1Cl)Nc1cncc(C(=O)[O-])c1 |
O=C1NC(=S)NC(=O)C1C(O)c1ccc([N+](=O)[O-])cc1 |
O=c1nc(c2cncnc2)[nH]c2c1C[NH+](Cc1ccc(O)cc1O)CC2 |
NCc1cc(N2CCCCC2(F)F)c(F)c[nH+]1 |
CC1Sc2ncccc2OC1c1ccc(OC2CC[NH+](C3CCC3)CC2)cc1 |
COc1ccc2c(c1)CC1C[NH+](C)CCCN21 |
COCc1ccc(C(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)o1 |
CCOc1cc(C=NNC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)ccc1OCc1ccc(Cl)cc1 |
Cc1cc(C(=O)[O-])c(C=C2C(=O)Nc3cccc(c4cccc(F)c4F)c32)[nH]1 |
O=C([O-])COc1ccc(Br)cc1C(=O)C1C=NN(c2ccc(OC(F)(F)F)cc2)C1 |
Cn1cc[nH+]c1CCNc1cc(Cl)ccc1C(=O)[O-] |
COc1cc(C=C2NC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OCc1ccc(Cl)cc1Cl |
O=S(=O)(Cc1ccc(F)cc1)Nc1cc(c2c(O)ccc3ccccc32)c(O)c2ccccc12 |
COc1ccc(C2C(Br)CCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 |
CCOCC12CC3CC(c4ccccc4)(C1)CC2(C(=O)N(C)C1CC[NH2+]CC1)C3 |
COC(=O)c1c(NC(=O)c2cc(c3ccc(C)cc3C)nc3ccccc23)sc(C)c1C |
COc1ccc(OCCNc2nc(C)cc(C(=O)NC3CC3)n2)cc1 |
CCS(=O)(=O)c1cccnc1c1nnc(c2ccc(C)cn2)o1 |
COc1ccccc1C(C)NC(=O)CN(CCc1ccccc1)S(C)(=O)=O |
O=S(=O)(Cl)Cc1cccc(O)c1 |
Cc1ccc(n2nnc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)cc1Cl |
COc1ccc(OCc2nc(=O)cc(CC(=O)[O-])[nH]2)cc1 |
COc1ccc(C(C)[NH2+]Cc2c(Cl)cccc2OC)cc1 |
CCC1(CNS(=O)(=O)c2ccc(CO)c(Cl)c2)CCCC1 |
CC(=NOCC[NH+]1CCCC1)C(C)C |
CC[NH2+]C(CSc1nc(CC)ns1)C(=O)[O-] |
COc1cccc2c1CC1C[NH2+]CC1C2 |
CCCn1c(SCc2cccc(C(F)(F)F)c2)nnc1C(C)C |
CC(C)(C)OC(=O)Nc1nc(N2CCC3(CCCC3NS(=O)C(C)(C)C)CC2)c(C[NH3+])nc1c1cccc(Cl)c1Cl |
NS(=O)(=O)c1ccc(NC(=O)C2C3CCCCC32)cc1 |
CC1(C)C2C3=CC(=O)C=CC3=NC1(c1ccc([N+](=O)[O-])cc1)Nc1c2c(=O)oc2ccccc12 |
c1cnc(N2CCCC2)c(OC2CC[NH+](Cc3csnn3)C2)c1 |
Clc1nc(NCc2ccc3c(c2)OCO3)nc2c1CCC2 |
COc1cc(OC)c2c(c1)[nH]nc2c1ccc([N+](=O)[O-])cc1 |
COC(=O)Cc1cc([N+](=O)[O-])c(OC)cc1OC |
Fc1cc2cc3c(c(F)c(F)c4ccccc43)c(F)c2c(F)c1F |
CC1=NC2=C(C=NCC2)C(c2ccc(Cl)c(C(F)(F)F)c2)C1C#N |
CC(=CCC1CCCO1)C(=O)[O-] |
CC(C)Oc1nc(NC2C[NH2+]C2)cc(C(=O)NCC(O)C[NH+]2CCc3ccccc3C2)n1 |
CC(C)C[NH2+]Cc1coc(N2CCC(C(C)(C)C)C2)n1 |
CC1NNCC1CCCNc1c(F)cc(C#N)cc1F |
O=C(C=Cc1ccccc1)NCCc1nc2ccccc2n1CC(=O)N1CCCc2ccccc21 |
C=CCC(COCC(F)(F)C(F)F)[NH2+]C |
Cc1cc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(Cl)c(C(=O)N4CCCC4)c3)CC2)ccc1NC(=O)c1ccccc1C |
Cc1c(N)cccc1Oc1ncnc2c(C)csc12 |
CC(C)Cc1ccc(CN2CCC([NH3+])C2C)cc1 |
C=CC(C)C(CP(=O)([O-])c1ccccc1)C(=O)[O-] |
CS(=O)(=O)Cc1nnc(C[NH3+])n1c1ccccc1 |
c1cncc(Oc2nc3ccccc3o2)c1 |
Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl |
Cc1ccc(Nc2cncc(C(=O)Nc3ccc(F)c(Cl)c3)c2)c(C)c1 |
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