smiles stringlengths 7 778 |
|---|
COc1ccc(C(NC(=O)Cc2cc(N3CCN(C(C)=O)CC3)ccc2F)c2ccccc2)c(N2CCCCCC2)c1 |
Cc1cc(C)c(NC(=O)C2CC(=O)N(c3ccccc3F)C2)c(C)c1 |
Cn1cc(C(=O)NC2CCOC2C(=O)[O-])c2ccccc21 |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C)nc1OCCNS(C)(=O)=O |
CCOc1ccc2ccccc2c1C=NNC(=O)Cc1ccccc1 |
NC(=N[NH3+])c1c(Br)csc1NC(=O)Cc1cc(C(F)(F)F)c2cccnc2c1 |
Cc1cc(O)c2c(c1)S(=O)CC1C2(C)CCC2C(C)(C)CCCC21C |
Cc1cccc(C(=O)Nc2c(Cl)ncnc2Cl)c1 |
Cc1nn(c2ccccc2)c(C)c1C[NH+](C)CC(=O)NC(=O)NC(C)C |
CC([NH3+])CN1CCc2cc(F)c([S-])cc21 |
Cc1ccc(NC(=O)Cc2cccc(O)c2)cc1N(C)C |
COCCNC(=O)CSc1ccccc1C(=O)OCCCOc1ccc(Cl)cc1 |
Cc1nc(C[NH+]2CCOC3CN(C(=O)NCc4cccnc4)CC32)cs1 |
CC[NH+](C)Cc1cccc(CNS(C)(=O)=O)c1 |
NC(=O)C1(Nc2ccc(F)cc2)CCC1 |
Cc1nc(c2cccnc2)sc1CCNS(=O)(=O)c1ccccc1 |
Nc1nc(Cl)nc(Nc2cccc3cc(Br)cnc23)n1 |
COc1ccc(Br)cc1NS(=O)(=O)c1c(C)csc1C[NH3+] |
CC(C)N(Cc1cccs1)S(=O)(=O)c1ccc(F)cc1 |
COc1cc2c(Oc3ccc(NC(=O)NC4CCCC(C)(C)C4)c(F)c3)ccnc2cc1OCCCl |
COC(=O)C1(C)C=CCC1(C)C |
Cc1[nH]c2ccccc2c1C=Nn1c(C)csc1=Nc1ccc(F)cc1F |
CCCC(C)NC(=O)C1N(C(CO)C(C)CC)C(=O)C2C(C(=O)NCc3ccccc3)C3CC(C)C21S3 |
O=C1COc2ccc(Br)cc2N1Cc1ccnc(Cl)c1 |
CC1=CC(c2ccc(c3cccnc3)cc2)C=C(C)N1 |
CC(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)C3=CC4C=NNC4C=C3)CC1)C2 |
Cc1nc(Cl)nc(N(C)C2CCCC(C)C2)c1N |
Cc1nccc2c1N([NH+]1CCCC1)C(c1ccc(c3ccn4ccnc4c3)cc1)N2C(=O)C1CC1 |
Cc1ccc(C)c(C([NH2+]C(C)C)c2ccccc2)c1 |
C[NH+]1CCCCC1C(=O)NCc1nccn1CCc1ccccc1 |
CCOC(=O)CCCCC(C(=O)COC)(C(=O)OC(C)(C)C)C(=O)c1ccc2ncccc2c1 |
COc1cccc(c2noc(C[NH3+])n2)c1OC(C)C |
C=CCC[Si](C)(C)CBr |
Cc1cc(C(=O)Nc2ccccc2)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)NC(C)C(=O)Nc2cc(C(=O)Nc3ccccc3)ccc2Cl)CC1 |
CC(C)Oc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 |
COc1ccc(C(c2ccccc2CC[NH+]2CCCC2)c2cc3ccccc3c3ccccc23)cc1 |
COc1c(Nc2cc(Nc3ccc(N4CCC4)c(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1c1nnn(C)n1 |
C=CCOc1ccc(CN(CC2CCCO2)C(=O)C=Cc2csc(C)n2)cc1OC |
CC1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1C1CC1 |
c1ccc(C2(c3ccc(N(c4ccc(c5cccc(c6ccc7sc8ccccc8c7c6)c5)cc4)c4ccc(c5cccc6c7ccccc7oc56)cc4)cc3)c3ccccc3-c3ccccc32)cc1 |
O=C(NC(Cc1ccccc1)C(O)C(=O)NOCC1CC1)c1cccnc1n1ccc(c2ccccc2)n1 |
O=C(Nc1cnccc1F)c1n[nH]c2ccc(c3cncc(C[NH+]4CCCCCC4)c3)cc12 |
O=COc1cn(CC2(c3cccc(C(F)(F)F)c3)CCCC2)cc([O-])c1=O |
CC1C[NH+](CC(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)CCO1 |
CCC[NH2+]Cc1ccc(OCc2ccc(O)cc2)cc1 |
CC1COCCN(C(N)=O)C1 |
Cc1cc([N+](=O)[O-])c(N(C)C2CC2)c([N+](=O)[O-])c1C |
CC(C)C[NH+](CO)CCc1ncccn1 |
CC(C)c1cccc(NC(N)=[NH+]Cc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 |
COCc1cc(OC2CCCCO2)cc(B2OC(C)(C)C(C)(C)O2)c1C=O |
O=C1COCC(c2nc(c3ccncc3)no2)N1Cc1ccccc1 |
Cc1nn(c2ccc(F)cc2)c(C)c1F |
Cc1ccsc1C(Cc1ccccc1)NC(=O)NCCC(=O)[O-] |
CCOC(=O)c1c(NC(=S)NC(=O)CN2C(=O)c3ccccc3C2=O)scc1c1cccc([N+](=O)[O-])c1 |
COCCCOCCCNc1nc(N)c(N=Nc2ccc([N+](=O)[O-])cc2C#N)c(C)c1C#N |
C=Cc1c(Oc2cccc([N+](=O)[O-])c2C=C)cccc1[N+](=O)[O-] |
CS(=O)(=O)NCCC1CCCC[NH+]1CC1CC[NH2+]CC1 |
O=C([O-])CCS(=O)Cc1ccccc1F |
CCNC(=O)CN(C)C(=O)N1CCC(C)C1C(=O)[O-] |
CC([NH2+]CCn1cc(Cl)c2ccccc21)c1cccs1 |
CCOC(=O)C(C)(OCCCCCCc1cccc(O)c1O)c1cccc2ccccc12 |
CC1CC(OCC2CC2)CC1c1n[nH]c2cnc3nccc-3n12 |
Cc1cc(F)ccc1NC(=O)c1cccc(NC(=O)C(C)[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3ccc(Cl)c(NC(=O)c4ccccc4)c3)CC2)c1C |
C[NH+](C)C(c1ccc2c(c1)OCO2)C(C)(C)C[NH3+] |
Cc1cccc(c2nc(C)nn2CCC#N)c1 |
CC(=O)Nc1ccc(Nc2ccnc(C(=O)Nc3ccccc3F)c2)cc1 |
CC(C)(C)S(=O)(=O)N1C(C(=O)[O-])CC2CCCCC21 |
CCOc1ccc2c(c1)C1C=CCC1C(c1cc3c(cc1Br)OCO3)N2 |
C[NH+]1CCN(c2ncccc2CNC(=O)Nc2cc(Cl)ccc2Cl)CC1 |
CCC(C)C([NH3+])C(=O)Nc1ccc(C(=O)[O-])nc1 |
CCCCNCCS(=O)(=O)C1CCCC1 |
CC1CN(C(C[NH3+])c2cc(Cl)cs2)CCCO1 |
CC(C)n1ncc2cc(S(=O)(=O)N3CCC4CCC(C3)[NH+]4C(C)C)ccc21 |
Cc1ccc(COc2c(Br)cc(Br)cc2C=C(C#N)C(=O)Nc2ccc(O)cc2)cc1 |
O=C1CCCc2nc(c3ccccc3)ccc21 |
CCOc1ccc(C(=O)NC(C(=O)OCc2nnc3n(C)c(=O)c4cc(C)ccc4n23)C(C)C)cc1 |
Cc1ccccc1Cn1ccc(NC(=O)c2nn(C)cc2Cl)n1 |
CNS(=O)(=O)c1cc(C(=O)NCc2ccc(N3CCC(C)CC3)nc2)n(C)c1 |
CNc1nc(c2cccnc2)nc2c(F)cc(c3ccc(F)c(Cl)c3)cc12 |
CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCC(C[NH2+]CC(O)COc3cccc4[nH]c5ccccc5c34)CC2)c(C(C)C)c1 |
CCc1cnc(N2CCC(C)=C(c3cnc(NC(=O)c4c(F)cccc4F)cn3)C2)s1 |
NC(=O)N(Cc1ccccc1)n1cccn1 |
CCC(C)C(=O)Nc1cc(NC(=O)C2CCCN2C(=O)C2CC[NH+](C(C)C(=O)Nc3cccc(C(=O)NC)c3C)CC2)ccc1OC |
Cc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)c(C)c4)C3=O)cc2)cc1 |
C=CCN1CC(C)[NH+](C(c2cccc(O[Si](C)(C)C(C)(C)C)c2)c2ccccc2C(=O)N(CC)CC)CC1C |
COc1ccc(N(C(=O)c2ccc(C)cc2)C2CC[NH+](Cc3cccc(OC)c3OC)CC2)cc1 |
CS(=O)(=O)CS(=O)(=O)NC1CC([NH3+])C1 |
c1ccc(n2c3ccccc3c3c4ccccc4c(c4ccc5c6ccccc6n(c6nc7ccccc7c(c7ccc8oc9ccccc9c8c7)n6)c5c4)cc32)cc1 |
COc1cc(Br)c(O)c(C=NNc2nc3ccccc3[nH]2)c1 |
CCC1CCCN(c2n[nH]c(=S)n2C(C)C)C1 |
CSc1c(F)ccc(C(C)O)c1F |
CCC[NH+]1CC2(CCN(C(=O)c3ccccc3F)CC2)CC1C(=O)[O-] |
C[NH+](Cc1ccccn1)Cc1ccc(C(=O)NN)s1 |
Cc1nc(N)cc(Nc2ccccc2F)n1 |
CNC(=O)C(C)(C)C[NH2+]CC(O)COC1CCC(C)CC1 |
Cc1cc(N)ccc1Nc1ncc(C(=O)c2cccnc2)s1 |
C[NH2+]C(CC(=O)OC)C(=O)Nc1cc(Cl)ccc1Cl |
CNc1nc(Oc2ccc(C)c(C)c2)c2[nH]cnc2n1 |
[NH3+]C1Sc2cccc(F)c2N1c1ccc(Br)cc1 |
O=P(Cc1ccccc1CBr)(c1ccccc1)c1ccccc1 |
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