smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1nnc(Nc2ccc(Cl)cc2)o1 | 0 |
Nc1cnc(Nc2cccc3ccccc23)o1 | 0 |
CC(=O)O.NCCN1CC2CCC(CC2)C1 | 0 |
CNC(=O)NCCN1CC2CCC(CC2)C1 | 0 |
COC(=O)CCN1CCN(CCO)CC1C | 0 |
COC(CN(C)C(=S)Nc1cccc2ccccc12)OC | 0 |
CCCCCC(CO)C(O)(C(F)(F)F)C(F)(F)F | 0 |
CC=CC(CC(O)(C(F)(F)F)C(F)(F)F)=NNC(N)=S | 0 |
OC(CC(O)(C(F)(F)Cl)C(F)(F)Cl)c1ccccc1 | 0 |
CC1=CC(O)C(C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C1 | 0 |
CC1=CC(=NNC(N)=S)C(C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C1 | 0 |
I.N=C(N)NCCN1CCCCCc2ccccc21 | 0 |
Cc1ccccc1OCC1COC(c2ccc(Cl)cc2)O1 | 0 |
Nc1nc(Nc2ccccc2)sc1O | 0 |
NC1CCCC2CCC(N)C12 | 0 |
CC(=O)C=Cc1cc([N+](=O)[O-])ccc1O | 0 |
Cc1cc(Cc2cccc3ccccc23)nc2c1ccc1ccccc12 | 0 |
O=C1OCC(C2CCCCC2)C(Br)=C1Br | 0 |
O=C1CC2OC(c3ccccc3)OC2CO1 | 0 |
CC1(C)OC2COC(=O)CC2O1 | 0 |
CC(=O)OCC1OC(=O)C2OC(c3ccccc3)OC12 | 0 |
CC(=O)OC1C(=O)OC2COC(c3ccccc3)OC21 | 0 |
CC1(C)OC2C(=O)OC(CO)C2O1 | 0 |
CC(=O)OC1CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1C(O)CC(=O)O | 0 |
CC1(C)OC2OC3C(I)CN(C(=O)OCc4ccccc4)C3C2O1 | 0 |
NCC(O)c1cc(I)c(Oc2ccc(O)cc2)c(I)c1 | 0 |
O=C(O)C1C(OCc2ccccc2)C(OCc2ccccc2)CN1C(=O)OCc1ccccc1 | 0 |
O=C(OCc1ccccc1)N1CC(O)C2OC3OC4(CCCCC4)OC3C21 | 0 |
O=C(OCc1ccccc1)N1CCC(O)C1CO | 0 |
O=C(OCc1ccccc1)N1CC(OCc2ccccc2)C(OCc2ccccc2)C1CO | 0 |
CS(=O)(=O)OCC1OC2OC3(CCCCC3)OC2C1OCc1ccccc1 | 0 |
COC(=O)C(CO)NC(=O)OC(C)(C)C | 0 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(O)C1C(O)CC(=O)OC(C)(C)C | 0 |
OCC(O)c1cc(I)c(Oc2ccc(O)cc2)c(I)c1 | 0 |
CC(C)(C)[Si](C)(C)OCC(NC(=O)OCc1ccccc1)C(=O)O | 0 |
CC(C)(C)[Si](C)(C)OCC(CO)NC(=O)OCc1ccccc1 | 0 |
COc1c(Br)cc(C=C(C#N)c2cccnc2)cc1Br | 0 |
N#CC(=Cc1cc(Br)c(O)c(Br)c1)c1ccccn1 | 0 |
COc1ccc(C=C(C#N)c2ccccn2)cc1OC | 0 |
N#CC(=Cc1cc(F)cc(F)c1)c1ccccn1 | 0 |
N#CC(=Cc1cc(Cl)cc(Cl)c1)c1ccccn1 | 0 |
COc1c(Br)cc(C=C(C#N)c2ccccn2)cc1Br | 0 |
COc1cc(C=C(C#N)c2ccccn2)cc(Br)c1O | 0 |
N#CC(=Cc1cc(Br)c(O)c(Br)c1)c1cccnc1 | 0 |
CCCCCc1cc(CCCC)sc1-c1ccco1 | 0 |
c1ccc(-c2sc(-c3cccs3)cc2Cc2cccs2)cc1 | 0 |
Clc1cccc(-c2sc(-c3cccs3)cc2Cc2cccs2)c1 | 0 |
CN(N=Cc1ccnc2ccccc12)c1ccc(Cl)cc1[N+](=O)[O-] | 0 |
CN(N=Cc1cccc2cccnc12)c1ccc(Cl)cc1[N+](=O)[O-] | 0 |
COc1ccc(CCn2cnc3ccccc32)cc1.Cl | 0 |
Cl.Clc1ccc(CCn2ccc3ccccc32)c(Cl)c1 | 0 |
COc1ccc(C(O)c2nccn2C)c(OC)c1 | 0 |
CC(C)=Nn1cnc2c1=NC(C)(C)NC=2C(N)=O | 0 |
CC(C)=NNC=NC(C#N)=C(N)C#N | 0 |
CC(C)=Nn1cnc(C(=N)C#N)c1N | 0 |
CSC1NC(c2ccccc2)=C(C#N)C(=O)N1C1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CSC1NC(c2ccc(Cl)cc2)=C(C#N)C(=O)N1C1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
C=C1CCc2ccccc2C1=O | 0 |
CC(C)(CN1CCCCC1)C(=O)CC(SCCS(=O)(=O)O)c1ccccc1 | 0 |
Cc1ccc(C(CC(=O)C(C)(C)CN2CCCCC2)SCCS(=O)(=O)O)cc1 | 0 |
COc1ccc(C(CC(=O)C(C)(C)CN2CCCCC2)SCCS(=O)(=O)O)cc1 | 0 |
CC(C)(CN1CCCCC1)C(=O)CC(SCCS(=O)(=O)O)c1ccc(Cl)cc1 | 0 |
CC(C)(CN1CCCCC1)C(=O)CC(SCCS(=O)(=O)O)c1ccc(Cl)c(Cl)c1 | 0 |
CC[N+]1(C)CCC(O)(c2ccc(C)cc2)C(C(=O)c2ccc(C)cc2)C1.[Br-] | 0 |
O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccccc1 | 0 |
O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccc(O)cc1 | 0 |
O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1cccc(O)c1 | 0 |
COc1ccc(CC2COC(=O)C2Cc2ccccc2)cc1OC | 0 |
COc1ccc(CC2COC(=O)C2Cc2ccc(O)cc2)cc1OC | 0 |
COc1ccc(CC2COC(=O)C2Cc2cccc(O)c2)cc1OC | 0 |
COc1cc(CC2COC(=O)C2Cc2ccc(O)c(OC)c2)ccc1O | 0 |
COc1cc(CC2C(=O)OCC2Cc2ccc(OC)c(OC)c2)ccc1O | 0 |
COc1cc(CC2(O)C(=O)OCC2Cc2ccc(OC)c(OC)c2)ccc1O | 0 |
COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O | 0 |
O=C(C=Cc1ccccc1)CSc1ncn[nH]1 | 0 |
N#CC(=CNC(=S)Nc1ccccc1)C(N)=O | 0 |
CN(NC(=O)C(=Cc1ccccc1Cl)NC(=O)c1ccccc1)c1cnnc(O)c1Cl | 0 |
Cc1noc(NS(=O)(=O)c2ccc(Nc3nc(CC(=O)Nc4ccccc4)cs3)cc2)c1C | 0 |
N#CC(C#N)=CNC(=S)Nc1ccc(Cl)c(Cl)c1 | 0 |
CCOc1ccc(NC(=S)NC=C(C#N)C#N)cc1 | 0 |
CCOC(=O)C(=Cn1c(=S)[nH]c2cc(C)ccc21)C(=O)OCC | 0 |
CC(=O)c1sc(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)nc1C | 0 |
Cc1ccc2c(c1)[nH]c(=S)n2C=C(C#N)C#N | 0 |
NC(=O)C(=CNC(=S)c1cccnc1)C(N)=O | 0 |
O=C1C(=CNC(=S)NCc2ccccc2)C(=O)c2ccccc21 | 0 |
CCOP(=O)(OCC)C(=CNC(=S)NN=C1C(=O)Nc2ccccc21)C(=O)OC | 0 |
CCOC(=O)Cc1csc(NN=C2SC(=CNc3ccccc3)C(=O)N2CC)n1 | 0 |
CCCCCCCCCCCCCCCCCCNC(=S)NC=C(C(N)=O)C(N)=O | 0 |
Cl.O=C1Oc2ccccc2C(=O)C1=CNc1nc(-c2ccc(O)c(O)c2)cs1 | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)n1 | 0 |
CCOC(=O)C(=CNC(=S)Nc1c(C)cccc1C)C(=O)c1ccccc1 | 0 |
CN(NC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1)c1ccnc2cc(Cl)ccc12 | 0 |
Cc1ccc(NC(=S)NC=C(C(N)=O)C(N)=O)c(C)c1 | 0 |
CCOP(=O)(OCC)C(=CNC(=S)c1cccnc1)C(=O)OC | 0 |
CCOC(=O)C(=O)C(=CN1CC(=O)NC1=S)C(=O)OCC | 0 |
COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN(C)c2ccnc3cc(Cl)ccc23)cc1OC | 0 |
COc1ccc(CCNC(=S)NC=C2C(=O)CC(C)(C)CC2=O)cc1OC | 0 |
COc1ccc(C=C2C(=O)N=C(NC(C)=O)N2C)cc1OC | 0 |
CC(=O)NC1=NC(=O)C(=Cc2cccc(Cl)c2Cl)N1C | 0 |
CC(=O)NC1=NC(=O)C(=Cc2ccc3c(c2)OCO3)N1C | 0 |
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