smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C1Cc2ccccc2N1C1c2ccccc2C=Cc2ccccc21 | 0 |
O=C(O)c1cc(Br)cc(SSc2cc(Br)cc(C(=O)O)c2O)c1O | 1 |
CN(C)P1(=O)NCC(C(C)(C)C)CO1.CN(C)P1(=O)NCC(C(C)(C)C)CO1 | 0 |
CN(C)P1(=S)NCC(C(C)(C)C)CO1.CN(C)P1(=S)NCC(C(C)(C)C)CO1 | 0 |
C=CC[N+](CC)(CC)Cc1ccc(C[N+](CC)(CC)CC=C)cc1 | 0 |
CN(C)c1ccc2c3c(c(=O)oc2c1)CCC3 | 0 |
C[Si](C)(C)OC=C1CCCCC1=O | 0 |
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 | 0 |
N#CNC(=Nc1cccnc1)NCC1CCCO1 | 0 |
CC1CCC2(OC2(C)C)C(=O)C1 | 0 |
COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)S2)cc1 | 0 |
Clc1ccc(CN2CCCN(Cc3ccc(Cl)c(Cl)c3)S2)cc1Cl | 0 |
O=C1c2ccccc2C(=O)c2c(O)c(NCCNCCO)cc(O)c21 | 0 |
O=C1c2ccccc2C(=O)c2c(O)c(NCCCNCCO)cc(O)c21 | 0 |
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCCO)ccc(NCCCCO)c21 | 1 |
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 | 1 |
CC1(C)CCCC2C1=NOC2O | 0 |
O=C(O)CCC(=O)NCCOC(=O)CCC(=O)O | 0 |
O=[N+]([O-])c1cc(Br)cc2c1[nH]c1nc3ccc(C(F)(F)F)cc3nc12 | 0 |
S=C(Oc1ccccc1)SSC(=S)Oc1ccccc1 | 0 |
CC1c2c(cc(OC(=O)c3cccc(S(=O)(=O)F)c3)nc2OC(=O)c2cccc(S(=O)(=O)F)c2)C(=O)N1Cc1ccccc1 | 0 |
O=C1CSC(=S)N1N1C(=O)CSC1=S | 0 |
CCOC(=O)NN(C(=O)OCC)C(=C(C1CCCCC1)N1CCOCC1)N(NC(=O)OCC)C(=O)OCC | 1 |
CCOC(=O)NN(C(=O)OCC)C(C(=O)C1CCCCC1)N(NC(=O)OCC)C(=O)OCC | 0 |
N=c1ccn2c(n1)OC1C(O)C(CCl)OC12 | 0 |
CC(=NNC(=S)N1CCCCCC1)c1ccccn1 | 0 |
N#Cc1c(Br)n(C2OC(CO)C(O)C2O)c2ncn3ccnc3c12 | 0 |
N#CC(=Cc1cc(Cl)cc(Cl)c1O)c1nc2ccccc2[nH]1 | 0 |
N#CC(=Cc1c(Cl)cccc1Cl)c1nc2ccccc2[nH]1 | 0 |
CCSc1ccc2c3c(cccc13)C(=O)N(CCc1ccccn1)C2=O | 0 |
Cc1c2c(C#N)nccc2c(C)c2c1c1ccccc1n2Cc1ccccc1 | 0 |
COc1ccc(CSC2=C(C#N)C(=O)NC3(CCCCC3)S2)cc1 | 0 |
COc1cccc(C2NC(=O)c3c([nH][nH]c3=N)S2)c1O | 0 |
COc1cc2oc3ccccc3c(=O)c2cc1CSc1ccccc1N | 0 |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc([N+](=O)[O-])s1 | 0 |
Cc1c2ccnc(C#N)c2c(C)c2c1[nH]c1ccccc12 | 0 |
Cc1[nH]nc(-c2ccon2)c1N=O | 0 |
CC1C(=O)C(C)C(c2ccccc2)NC1c1ccccc1 | 0 |
CC(=NNC(=S)N(C)C)c1ccccn1 | 0 |
CC(=NNC(=S)N1CCC1)c1ccccn1 | 0 |
CN(C)c1nc(N(C)C)n2nc(-c3ccccc3[N+](=O)[O-])nc2n1 | 0 |
CN(C)c1nc(N(C)C)n2c(-c3ccccc3[N+](=O)[O-])nnc2n1 | 0 |
O=[N+]([O-])c1ccccc1-c1nc2nc(N3CCOCC3)nc(N3CCOCC3)n2n1 | 0 |
CC(=O)OCC12CCC(C)=CC1OC1C3(O)N=C(C)OC3C2(C)C12CO2 | 0 |
Cc1nnc2sc3c(Cl)c4nn5c(C)nnc5sc4c(Cl)c3nn12 | 0 |
Cc1nnc2n1N=C(c1ccc(O)c(O)c1O)CS2 | 0 |
CCc1nnc2n1N=C(c1ccc(-c3ccccc3)cc1)CS2 | 0 |
CCc1nnc2sc3c(Cl)c4nn5c(CC)nnc5sc4c(Cl)c3nn12 | 0 |
Oc1ccccc1-c1nnc2sc3c(Cl)c4nn5c(-c6ccccc6O)nnc5sc4c(Cl)c3nn12 | 0 |
Oc1ccccc1-c1nnc2n1N=C(c1ccc(-c3ccccc3)cc1)CS2 | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(=O)C(F)(F)F)CC2 | 0 |
Cc1c2c(C(N)=O)nccc2c(C)c2c1c1ccccc1n2Cc1ccccc1 | 0 |
Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2 | 0 |
Cc1ccc(S(=O)(=O)NC(=O)OC23COCN2COC3)cc1 | 0 |
COC1C=CC=C(C)C(=O)NC2=CC(=O)C(NC3CC3)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O | 0 |
COC1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCCl)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O | 0 |
CC1C2=C(C(=O)N1Cc1ccccc1)C(C1OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C1OC(=O)c1ccccc1)C(=O)N(C)C2=O | 0 |
CCOC(=O)C(=C(N)C1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C2OC(C)(C)OC12)C1CC(=O)N(C)C1=O | 0 |
O=C(O)c1nn(-c2ccccc2)c2c1CSc1ccccc1-2 | 0 |
CN(C)CCNC(=O)c1nn(-c2ccccc2)c2c1CSc1ccccc1-2 | 0 |
COC(=O)c1noc2c1CSc1ccccc1-2 | 0 |
CN(C)CCNC(=O)c1noc2c1CSc1ccccc1-2 | 0 |
CCc1nnc2c3cc4ccccc4n3cnn12 | 0 |
O=C(O)CCC(=O)NCCNC(=O)CCC(=O)O | 0 |
O=C(O)CCC(=O)OCCNCCOC(=O)CCC(=O)O | 0 |
CC(=O)Oc1cc(C)c(Cl)c2c(OC(C)=O)cc(C(C)=O)c(O)c12 | 0 |
Cc1ccc2nc(NC(=S)NCCCCNC(=S)Nc3ccc4cc(C)ccc4n3)ccc2c1 | 0 |
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCCCO)ccc(NCCCCCO)c21 | 0 |
COc1ccc(C(=O)CC2(O)C(=O)N(CN3CCOCC3)c3ccc(Br)cc32)cc1 | 0 |
Clc1cc2c(c(CSc3nc4ccccc4n4cccc34)c1)OCOC2 | 0 |
O=C1CSC(=Nc2ccccc2F)N1c1ccccc1F | 0 |
CCOc1cc2c(cc1C(C)c1ccc(OC)cc1)OCO2 | 0 |
CCOc1cc2c(cc1Cc1ccc(OC)cc1)OCO2 | 0 |
CCC1(O)C(=O)OCc2c1cc(-c1ccc(Cl)cc1)nc2OC | 0 |
COc1ccc2c(c1[N+](=O)[O-])CCC1C2CCC2(C)C(=O)CCC12 | 0 |
NC(=S)NN=CC12CC3CC(CC(C3)C1)C2 | 0 |
Fc1ccc(C=NC23CC4CC(CC(C4)C2)C3)cc1 | 0 |
Fc1ccccc1C=NC12CC3CC(CC(C3)C1)C2 | 0 |
O=C1CN(N2C(=O)CSC2C23CC4CC(CC(C4)C2)C3)C(=O)CN1c1ccccc1 | 0 |
O=C(Nc1ccc(Cl)cc1)OCC12COCN1COC2 | 0 |
O=C1C2=C(C(=O)c3c(O)ccc(O)c31)C(O)C(O)C(O)C2 | 0 |
CC1(O)CC2=C(CC1O)C(=O)c1c(O)ccc(O)c1C2=O | 0 |
COc1ccc(-c2nnc3sc4c5ccccc5ccc4n23)cc1 | 0 |
O=P1(c2ccccc2)OCC2=C(c3ccccc3)CC2=C1c1ccccc1 | 0 |
Cc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)O)cc(c34)C2=O)cc1 | 0 |
CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)nc3c2)CC1 | 0 |
CC(=NNC(=[Se])N1CC2CCC(CC2)C1)c1ccccn1 | 0 |
O=[N+]([O-])c1cnc(-c2ccc(F)cc2)n1CCO | 0 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO.O=C(Nc1cccc2c(OC(=O)C(Cl)Cl)c(N=Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc(N=Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c12)C(Cl)Cl | 0 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO.Cc1cc(NS(=O)(=O)c2ccc(N=Nc3cc(N=Nc4ccc(S(=O)(=O)Nc5cc(C)nc(C)n5)cc4)c4c(NC(=O)C(Cl)Cl)cccc4c3OC(=O)C(Cl)Cl)cc2)nc(C)n1 | 0 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO.Cc1nnc(NS(=O)(=O)c2ccc(N=Nc3cc(N=Nc4ccc(S(=O)(=O)Nc5nnc(C)s5)cc4)c4c(NC(=O)C(Cl)Cl)cccc4c3OC(=O)C(Cl)Cl)cc2)s1 | 0 |
O=C1NC(=O)C2(CCC(O)C2)c2ccncc21 | 0 |
COc1ccccc1C1C(C#N)C(=O)NC(=O)C1C#N | 0 |
CCCC[As](CCCC)SC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1 | 0 |
COc1cc2cc[n+](C)c(Cc3ccc(Oc4cc(Cc5c6cc(OC)c(OC)cc6cc[n+]5C)ccc4OC)cc3)c2cc1OC | 0 |
CC12CC(OC(=O)C1(C)O)C(C1(O)CCC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC31C)C2 | 0 |
CC(=O)OCc1ccc2c(c1)C(O)NC(=O)O2 | 0 |
C=C1C(C2(C)C=CC(=O)OC3(C)COC(=O)CC32)C(OC=O)C(OC(=O)C(O)C(C)CC)C2(C)C(c3ccoc3)CC(OC(C)=O)C12O | 0 |
CC1=CNC(C#N)=C(C#N)N=CC(C)=CNC(C#N)=C(C#N)N=C1 | 0 |
O=C(NO)c1ccc(O)c(O)c1 | 0 |
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