smiles stringlengths 7 778 |
|---|
[NH3+]CC1CC(c2ccccc2OCc2ccccc2)NN1 |
CC1CCCC1[NH2+]C1CCC(C)C1C |
CCOC(C)C[NH2+]CC(=O)Nc1cccc(C)c1 |
CCCCCCCCCCC(C(CCCC)Cc1ccccc1)n1ccnc1 |
Cc1cnc(CNC(=O)c2ccc([N+](=O)[O-])c(N)c2)s1 |
Cc1ccc(n2nnc(C(=O)NNC(=O)c3ccc(F)cc3)c2C)cc1 |
COc1cc(C(C)C)cc(C2(C(=O)[O-])CCC2)c1O |
COc1cccc(CCN(CC(=O)NCc2ccc(C)cc2)S(C)(=O)=O)c1 |
O=C(C1COc2ccccc2C1)N1CCCC1Cc1cccc(F)c1 |
[NH3+]CC(=O)c1cc(F)c(Br)c(F)c1F |
CCc1nc(SCC(=O)Nc2ccc(Br)cc2)c2oc3ccccc3c2n1 |
C[NH+](CCOc1cccc(CNC(=O)c2ccc3nncn3c2)c1)C1CCOCC1 |
COc1ccc(S(=O)(=O)N2CCn3nccc3C2)cc1Cl |
CCCC(CCC)c1nc(Cl)no1 |
CC(=O)Nc1ccc(C)c(OC(C)=O)n1 |
O=C(Nc1cc(n2cccn2)ncn1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 |
COc1ccc2[nH]c(C[NH3+])nc2c1I |
COc1ccc(Cl)cc1NCCC(=O)Nc1ccc(OCCC[NH+](C)C)cc1 |
COCCCC([NH3+])C(=O)N(C)C1CCCC(C)C1 |
C[NH2+]C(C)(CCCCOc1ccc2c(c1)OCO2)C(N)=O |
CC1CCN(C(=S)c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)CC1 |
CC(=O)c1ccc(NC2CCCC2C2CCCC2)cc1 |
CC([NH3+])c1ccc(Oc2ccc(Cl)cc2Br)cn1 |
COc1ccc(c2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2C2CCCCC2)cc1 |
O=C(NCc1ccc2c(c1)C[NH2+]C2)C1CC12CCCc1ccccc12 |
COc1cccc(C(=O)Oc2ccc3c(c2)OC([NH3+])=C(C#N)C3c2ccc(OCc3ccccc3Cl)c(OC)c2)c1 |
Cc1nccn1Cc1cc(N(C)C)n(CCC(C=O)NC(=O)c2ncn(Cc3ccccc3)n2)n1 |
COc1cccc2c1NC(C(=O)N1CCC3(CC1)NC(=O)c1cc(OC(C)C)ccc1O3)C2C |
CC(CC[NH3+])SCc1ccc([N+](=O)[O-])cc1Cl |
C[NH2+]CCC(c1ccco1)C(F)(F)F |
Cc1cc(C(=O)NC2CCCCC2C)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)NCC(=O)Nc2ccc(Cl)c(C(=O)N3CCOCC3)c2)CC1 |
NNC(c1ccnnc1)c1ccc(F)c(F)c1F |
Cc1ccccc1C(O)CNC(=O)CCCOc1ccccc1 |
Cc1c(Sc2[nH]c(c3ccc(F)cc3)c[nH+]2)nn2c(C(F)(F)F)nnc2c1C |
COc1cc(C)c(NC(C)(C)C(=O)[O-])cc1C |
CC1C[NH+](C)CCC1NC(=O)C1[NH2+]CCc2ccccc21 |
COC1(CC(=O)[O-])OCOO1 |
O=C(Nc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CC[NH+](CCO)CC2)c1 |
O=C(Nc1ccc(Br)c(F)c1)c1ccc([N+](=O)[O-])cc1Cl |
CC(=O)N1CCN(S(=O)(=O)c2ccc(OCC#CC(C)O)cc2)C(C(=O)[O-])C1C |
N#CC(c1cc(F)ccc1Br)N1CCC[NH2+]CC1 |
Cc1nn(c2ccc(Cl)nn2)c(S(=O)(=O)Cl)c1C#N |
CC(C#N)(NC(=O)C[NH+]1CCC(O)C1)C1CC1 |
CCNC(NCC(CO)c1ccccc1)=[NH+]CC(CC)CC |
Cc1cccc(C(F)(F)F)c1CC(N)=O |
C=C(Cl)C(=O)N1CC(C)CC(C)C1C |
COCC(C)NC(=O)N1Cc2ccc(C(=O)[O-])cc2C1 |
O=C(COC(=O)c1cn[nH]c1c1ccccc1)Nc1ccc([N+](=O)[O-])cc1Br |
CC(OC(=O)Cc1cccc(F)c1)c1nc2scc(c3cccs3)c2c(=O)[nH]1 |
COc1ccc(N2CCC[NH+](Cc3ccccc3N3CC[NH2+]CC3)CC2)cc1 |
CC(C)CCCCCCCCCC(C)OC(=O)C1CC=CCC1C(=O)[O-] |
CC(NC(=O)c1cccc(NC(=O)CNc2ccc(C(=O)N3CCOCC3)cc2)c1)c1ccccc1 |
Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C(C)[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cc(NC(=O)C3CCCCC3)ccc2Cl)CC1 |
COc1ccc(COC(=O)C2=C(C)Nc3nnnn3C2c2cccc3ccccc23)cc1OC |
CCOC(O)CC(C)CC1CCC(C2CCC(O)C3C(=O)C4C(CC23)CC2CC(O)C(C(O)CC)C(O)C2(O)C4O)C2CCCCC12 |
C[NH+]1CCC(O)(c2ccccc2Br)C1 |
Cc1ccc(C#N)cc1S(=O)(=O)NC(C)CS(C)=O |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(NC(=O)c3ccccc3)nc2=O)C(O[Si](C)(C)C(C)(C)C)C1OCN=[N+]=[N-] |
Cc1noc(C)c1CC(=O)N1CCCCC1CCc1[nH+]ccn1C |
COC(=O)c1nnn(CC(=O)N(C)C)c1C1CCC[NH2+]1 |
Cc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1Br |
COc1nnc(C2CC[NH2+]C2)c(C)n1 |
CC1C(C)C2(C)C3CCCCC(CC3)C3CCCCCC(C3)C3(C)C(C)C(C)C(C)C(C1C)(C2C)C3C |
CC(C)CC1CCC(C[NH3+])(CC(=O)[O-])C1 |
CCCCCCCCCCCC(=O)OC1C(O)COC1C1(CO)CCOO1 |
Cc1ccc(C2=NN(c3ccc(C#N)cc3)C(C3(C)CO3)C2)cc1 |
CC1C(=O)N(Cc2ccccc2)C1C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C |
COc1ccc(NC(=O)C2CCC(=O)N2)c(OC)c1 |
Cc1cccc2c1nc(C(C)Cl)n2c1ccc(Cl)c(F)c1 |
Nc1cccc2[nH]nc(c3ccc(Cl)c([N+](=O)[O-])c3)c12 |
CSc1ccc(C2CC3CCC(C2)[NH+]3C)cc1 |
C=C1N(C)C(=O)CCC1(C)C |
CC(C)Nc1ncnc(c2ccc3nc(Nc4cc(C[NH+]5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)c1F |
CCOC(=O)c1csc(CC([NH3+])(CCCc2ccccc2)C(=O)OC(C)(C)C)n1 |
CN(CC1Cc2ccccc2C[NH+]1C)C(=O)c1cn(CCCc2ccccc2)nn1 |
O=C(CN1C(=O)SC(=Cc2cc(Br)ccc2O)C1=O)Nc1cccc(F)c1 |
CCC(c1cccc(OC(C)(C)C)c1)C(C)C(=O)N(C)C |
O=C(NCCCN(C(=O)C1CCCCC1)c1ccccc1)Nc1ccc(Cl)cc1Cl |
C=C1C(=O)OC2C1C(OC(=O)C(C)=CC)CC1(C)C(O)CC(O)C(=C)C21 |
Cc1ccc2cc(C(C[NH3+])C(C)C)oc2c1 |
CC1OCCC1(O)CNC(=O)COc1ccc(F)cc1Cl |
CC1Cc2ccccc2NC1Cc1ncnn1C |
CCCCc1ccc(C(C)[NH2+]C(C)C(=O)NC)cc1 |
CCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 |
CCCCCCOc1cc(F)ccc1C#CCCO |
COc1ccc(OC)c(C(=O)Nc2cnn(C(C)(C)C(=O)[O-])c2)c1 |
CC(C)(C)NC(=O)C1CC[NH+](Cc2cccc(NC(=O)Cc3ccc(F)cc3Cl)c2)C1 |
COc1ccc(CCNc2cc(C(C)C)nc3c(c4ccccc4)c(C)nn23)cc1OC |
CCc1cccc(CC)c1NC(=O)CSc1nnc(C2Oc3ccccc3OC2C)n1CC |
Cc1cc(CC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c(C)[nH]1 |
Nc1nc(CCc2ccccc2)cc2c1c(=O)oc1ccccc12 |
CC1CCC(C(=O)NCC(=O)C(C)(C)C)CC1 |
COC(=O)C=CC(=O)c1cc(Cl)cc(C(C)C)c1OCC(C)C |
CC(C)Oc1ccc(S(N)(=O)=O)c(N)c1 |
CC(C)(C)OC(=O)N1CCCC1C=NNC(=O)CCCCCCC(=O)[O-] |
Cc1ccc(C#N)c(NCCc2ccco2)c1 |
CC(C)CC(=O)NCCc1cn2ccsc2[nH+]1 |
CN(C)N1CC(Cc2ccccc2)C(=NNc2ccccc2)C1=O |
Cc1ccc(S(=O)(=O)NCC2CCC[NH+](C(C)C(=O)NCc3ccccc3Cl)C2)cc1 |
COc1c(C)cc(C2(C[NH3+])CC2)cc1C#N |
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