smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c45)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c23)n(C)c1.[NaH] | 0 |
c1ccc(C2Nc3ccccc3C3OCCCC23)cc1 | 0 |
CC(C)C1CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(=O)O1)CC(O)C2C(=O)O | 0 |
CCOC(=O)Cc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(CC(=O)OCC)c2CC(=O)OCC)[nH]c(C(=O)OCc2ccccc2)c1CC(=O)OCC | 0 |
Cn1c(=O)c(C(=O)NC(=O)NCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCNC(=O)NC(=O)c2cn(Cc3ccccc3)c(=O)n(C)c2=O)cn(Cc2ccccc2)c1=O | 0 |
C=CCn1cc(C(=O)NC(=O)NCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCNC(=O)NC(=O)c2cn(CC=C)c(=O)n(C)c2=O)c(=O)n(C)c1=O | 0 |
CC#COS(=O)(=O)c1ccc(C)cc1 | 0 |
CCCCC#COS(=O)(=O)c1ccc(C)cc1 | 0 |
CC(C)(C)C#COC(=O)c1ccccc1 | 0 |
CC#COP(=O)(OCC)OCC | 0 |
CCCCC#COP(=O)(OCC)OCC | 0 |
CC(C)(C)C#C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(O)(=[OH+])C(F)(F)F | 0 |
COc1ccc(OC2(c3cc(OC)ccc3OC)OC(=O)c3ccccc32)cc1 | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
COC(=O)C(C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2cc(C)c(C)cc2nc1O | 0 |
CCOC(=O)C(C(=NNC(=O)OC)C(=O)Nc1ccc(C(C)=O)cc1)c1cnc2ccccc2n1 | 0 |
N#Cc1ccccc1NC(=O)C(=O)C(C(=O)c1ccncc1)C1OC(=O)c2ccccc21 | 0 |
COC(=O)C(C(=O)C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 | 0 |
Cc1ccc(Cl)c(NC(=O)C(=O)C(C(=O)c2ccncc2)C2OC(=O)c3ccccc32)c1 | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)C(C(=O)c1ccncc1)C1OC(=O)c2ccccc21 | 0 |
O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(=O)C(C(=O)c1ccccc1)C1OC(=O)c2ccccc21 | 0 |
O=C(Nc1ccc(Br)cc1)C(=O)C(C(=O)c1ccc(Cl)c(Cl)c1)C1OC(=O)c2ccccc21 | 0 |
CCOC(=O)C(C(=NNC(=O)OC)C(=O)Nc1cc(OC)ccc1OC)c1cnc2ccccc2n1 | 0 |
Cc1cc(Br)cc(C)c1NC(=O)C(=O)CC(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(F)cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)Nn1c(=S)[nH]c2ccccc2c1=O | 0 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)Cc1occc(=O)c1O | 0 |
CC1CC(=O)C(CC(=O)O)C1C(C(=O)C(=O)Nc1cc(Cl)ccc1Cl)[N+](=O)[O-] | 0 |
Cc1ccc(NC(=O)C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2C(=O)NC(=O)NC2=O)cc1 | 0 |
O=C(Nc1ccc(Cl)cc1Cl)c1cc(=NO)c2ccc(O)cc2o1 | 0 |
O=C(Nc1ccc(Cl)cc1C(F)(F)F)C(=O)C1CCCS1(=O)=O | 0 |
N#Cc1ccccc1NC(=O)C(=O)C1NC(=S)NC1=O | 0 |
Cc1nc2c3c(ccc2nc1O)C(=O)c1ccccc1C3=O | 0 |
Cc1cc(Cc2cc(C)c(NC(=O)C(=O)C3C(=O)NC(=S)NC3=O)c(C(C)C)c2)cc(C(C)C)c1NC(=O)C(=O)C1C(=O)NC(=S)NC1=O | 0 |
Cc1cccc(NC(=O)C(=O)Cc2nc3ccccc3nc2O)c1C | 0 |
CCc1cccc(C(C)C)c1NC(=O)C(=O)C1C(=O)NC(=O)NC1=O | 0 |
COc1ccc(NC(=O)C(Cc2nc3ccccc3nc2O)=NO)c(OC)c1 | 0 |
COc1ccc(NC(=O)C(=O)Cc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2CC(=O)C(=O)Nc2ccc(OC)cc2OC)c(OC)c1 | 0 |
COc1ccc(NC(=O)C2=CC(=O)c3ccc(O)cc3C2=O)c(OC)c1 | 1 |
CCc1cc(Cc2cc(CC)c(NC(=O)C3=CC(=O)CC(c4ccc(OC)cc4)O3)c(CC)c2Cl)c(Cl)c(CC)c1NC(=O)C1=CC(=O)CC(c2ccc(OC)cc2)O1 | 0 |
CC(=O)c1sc(Nc2nnc(-c3ccc(-c4nnc(Nc5nc(C)c(C(C)=O)s5)o4)cc3)o2)nc1C | 0 |
CSC(=NC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1C#N.I | 0 |
Cc1cccc(C)c1NC(=O)C(=O)C1C(=O)NC(=O)NC1=O | 0 |
Clc1ccc2c(c1)[nH]c1c2nc2sccn21 | 0 |
Brc1nc2c3ccccc3ncn2c1Br | 0 |
S=c1sc2cscc2s1 | 0 |
O=c1c(-c2ccccc2)c(O)[nH]c2nc3ccccc3n12 | 0 |
N#CC1CCCCCCCCCCC(=O)N(CCCl)C1=O | 0 |
CN1S(=O)(=O)N(C)P12(N=P(CP(=NP13(N(C)S(=O)(=O)N1C)N(C)S(=O)(=O)N3C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)N(C)S(=O)(=O)N2C | 0 |
COc1cc(CNc2nc3c(N)cc(C(F)(F)F)cc3nc2-c2ccccc2)cc(OC)c1OC | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(N=Cc2nc3ccccc3nc2-c2ccccc2)cc1)C(=O)OCC | 0 |
COc1cc(CO)c(C2OC(CO)C(O)C2O)c(OC)c1 | 0 |
CC(C)(C)OC(=O)NC1CC2(C=C(Cl)C(=O)C(Cl)=C2)OC1=O | 0 |
O=C1C=CC2(C=C1)CCC(=O)O2 | 0 |
CC(=O)NC1CC2(C=C(Br)C(=O)C(Br)=C2)OC1=O | 0 |
N=S(c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-] | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 0 |
Oc1cc(-n2cccn2)c(O)cc1-n1cccn1 | 0 |
Cc1cc(C)n(-c2c(O)ccc(O)c2-n2nc(C)cc2C)n1 | 0 |
Oc1ccc(O)c(-n2cccn2)c1-n1cccn1 | 1 |
Oc1ccc(O)c(-n2cccn2)c1 | 0 |
C=CC1(C)CC(O)C2C(=C)C(=O)OC2C1C(=C)C=O | 0 |
O=C1C=C(c2ccc(O)cc2)C(O)Cc2ccc(O)cc2O1 | 0 |
O=C1C=C(c2ccc(O)cc2)C(O)Cc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2O1.O=C1C=C(c2ccc(O)cc2)C(OC2OC(CO)C(O)C(O)C2O)Cc2ccc(O)cc2O1 | 0 |
COC(=O)C1(C)CCCC2(C)C3CC4OOC3(C=C4C(C)C)CCC12 | 0 |
COC(=O)C1(C)CCCC2(C)C1CCC1=CC3(C(C)C)CCC12OO3 | 0 |
C=C1C(=O)OC2C1CC(O)C(C)(CC)C2C(=C)C=O | 0 |
C=C1C(=O)OC2C=C(C=O)CCC=C(C)C(O)CC12 | 0 |
COC(=O)C1(C)CCCC2(C)C3CC4OOC3(C=C4C(C)(C)O)CCC12 | 0 |
N#CC1([N+](=O)[O-])C=C1c1ccccc1 | 0 |
CCC1=C(CC)C1(C#N)[N+](=O)[O-] | 0 |
CCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCCCC)cc(O)c1C(=O)O | 0 |
CCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCC)cc(O)c1C(=O)O | 0 |
CCCCCCCc1cc(OC(=O)c2c(C)cc(OC)cc2O)cc(O)c1C(=O)O | 0 |
Cc1cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2O)cc(O)c1C(=O)O | 0 |
COc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2 | 0 |
COc1c(C)c2c(c(C)c1Cl)Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2 | 0 |
CCCCCC(=O)Cc1cc(OC)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CC(=O)CCCCC)c1O2 | 0 |
COc1cc(Oc2c(O)c(C)c(OC)c(C(C)=O)c2O)c(C(C)=O)c(O)c1C | 0 |
CC1(O)CCC23CC1CC2CCC1C(C)(CO)CCCC13C | 0 |
CC(=O)OCC1(O)CCC23CC1CC2CCC1C(C)(C)CCCC13C | 0 |
CC(C)c1ccc2c(c1)CCC1C2(C)CCC(O)C1(C)C | 0 |
CC1(C)CCCC2(C)C1CCC1CC(O)C3(C)CCC12C3 | 0 |
C=CC1(C)CCC2(O)C(CCC3C(C)(COC(=O)CC(=O)OC)CCCC32C)C1 | 0 |
COC(=O)C1(C)CCCC2(C)C1CCC1C=C(C)C3CCC12C3 | 0 |
CC(=O)OCC1(C)CCCC2(C)C1CCC1C=C(C)C3CCC12C3 | 0 |
COC(=O)CC(=O)OC1CC2CCC3C(C)(C)CCCC3(C)C23CCC1(C)C3 | 0 |
Oc1ccc([Te]CCNCC[Te]c2ccc(O)cc2)cc1 | 0 |
Brc1ccc2c(C3CNC(c4c[nH]c5cc(Br)ccc45)CN3)c[nH]c2c1 | 0 |
CCN(CC)CCCC(C)Nc1ccnc2ccc3nn(C)nc3c12.O=P(O)(O)O | 0 |
CC(C)NCCCC(C)Nc1ccnc2ccc3nn(C)nc3c12.O=P(O)(O)O | 0 |
CCN(CC)Cc1cc(Nc2ccnc3ccc4nn(C)nc4c23)ccc1O.Cl | 0 |
Cn1nc2ccc3nccc(NCCNCCO)c3c2n1 | 0 |
CCN1CCN(c2ccc(Nc3ccnc4ccc5nn(C)nc5c34)cc2)CC1 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(OCC(F)(F)F)OCC(F)(F)F | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1COCC(F)(F)F | 0 |
O=c1[nH]c(=O)n(C2C=CC(CO)O2)cc1C(OCC(F)(F)F)OCC(F)(F)F | 0 |
O=c1[nH]c(=O)n(C2CC(F)(F)C(CO)O2)cc1COCC(F)(F)F | 0 |
CCNC1C2C3CC4C5CC(C42)C1(C)C53 | 0 |
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