smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CC1CCCc2c(CC3CC(=O)NC(=O)C3)nc(N)nc21 | 0 |
CC1CCc2c(c(CC3CC(=O)NC(=O)C3)nn2-c2ccccc2)C1 | 0 |
CC1CCc2[nH]nc(CC3CC(=O)NC(=O)C3)c2C1 | 0 |
CC1(C)NC(=N)NC(=N)N1c1ccc(CCCCc2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1.CCS(=O)(=O)O | 0 |
N=c1[nH]c(=N)n2c(=N)[nH]c(=N)n12 | 0 |
O=C1OC(=O)c2cnccc21 | 0 |
C=CCC(C=CCC)(C(=O)O)C(=O)O | 0 |
C=CCC(C(=N)C(C#N)(CC=C)C1=CCCCC1)C1=CCCCC1 | 0 |
OC1=c2ccccc2=C1O | 0 |
O=C(OC1=C(OC(=O)c2ccc(N=Nc3ccccc3)cc2)c2ccccc21)c1ccc(N=Nc2ccccc2)cc1 | 0 |
CCC=C(C)C(CCC)(CN=O)C(=O)OCC | 0 |
O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12 | 1 |
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1OC | 0 |
O=C1c2c(C=Cc3ccc(Cl)c(Cl)c3)nc3ccccc3c2C(=O)N1CCN1CCCCC1 | 0 |
CC(C)CCCC(C)C1CCC2C3CC([N+](=O)[O-])=C4CC(O)CCC4(C)C3CCC12C | 0 |
CCCCOC(=O)c1ccc(N)cc1 | 0 |
COC1=CC23CCCN2CCc2cc4c(cc2C3C1O)OCO4 | 0 |
N=c1ccn2c(n1)OC1C(OP(=O)(O)O)C(CO)OC12 | 0 |
CC1NC(=O)C2=C1C(=O)NC(=O)C2 | 1 |
CCOC(=O)CN(c1sc(C)c(CC)c1C(=O)OCC)S(=O)(=O)c1ccc(C)cc1 | 0 |
CCOC(=O)C(=C(C)N)C1CC(=O)NC1=O | 0 |
CCOC(=O)CN(c1sc(C)c(-c2ccccc2)c1C(=O)OCC)S(=O)(=O)c1ccc(C)cc1 | 0 |
CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)sc(C)c1-c1ccccc1 | 0 |
CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)sc(C)c1C | 0 |
CCOC(=O)CN(c1sc(C)c(C)c1C(=O)OCC)S(=O)(=O)c1ccc(C)cc1 | 0 |
CCOC(=O)c1cc2c(=O)cccnc2o1 | 0 |
CC1=C(C)C2(C#N)CC(=O)N=C2O1 | 0 |
CCOc1cc(NCCCN)c2nc(OCc3ccccc3)ccc2c1 | 0 |
CCOC(=O)CN(c1scc(-c2ccccc2)c1C(=O)OCC)S(=O)(=O)c1ccc(C)cc1 | 0 |
Nc1ccccc1C1=Nc2cncnc2NC1 | 0 |
c1ccc2c(c1)nnn1c3cnccc3nc21 | 0 |
c1ccc2c(c1)nnn1c3ncccc3nc21 | 0 |
Nc1ccccc1-c1nc2ccncc2[nH]1 | 0 |
O=C1C=CC(=O)c2nc3c(nc21)[nH]c1ccccc13 | 0 |
O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3[N+](=O)[O-])nc2c1 | 0 |
Cc1cc2nc(-c3ccccc3[N+](=O)[O-])[nH]c2cc1C | 0 |
Nc1ccc(F)cc1-c1nc2ccc(F)cc2c2nc3ccccc3n12 | 0 |
Brc1cccc(-c2nc3ccccc3[nH]2)c1 | 0 |
Cc1ccc(Cl)c(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1 | 0 |
Cc1cc2nc(-c3ccccc3Cl)[nH]c2cc1C | 0 |
Clc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 | 0 |
Cc1ccc2nc(-c3ccccc3[N+](=O)[O-])[nH]c2c1 | 0 |
Cc1ccc2c(c1)nc1c3ccccc3nc(-c3ccccc3N)n21 | 0 |
O=[N+]([O-])c1cccc(-c2nc3ccccc3[nH]2)c1 | 0 |
COc1ccc(OC)c2[nH]c(CCc3nc4c(OC)ccc(OC)c4[nH]3)nc12 | 0 |
Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 | 0 |
Cc1nc2cc(Cl)cc(N)c2nc1C | 0 |
FC(F)(F)c1cc(Cl)c2ccc3ccccc3c2n1 | 0 |
c1ccc(-c2nc3nc4ccccc4nc3nc2-c2ccccn2)nc1 | 0 |
Clc1ccc2nc3nc(-c4ccccc4)c(-c4ccccc4)nc3nc2c1 | 0 |
c1ccc(-c2nc3nc4ccccc4nc3nc2-c2cccnc2)nc1 | 0 |
COc1ccc2nc3nc(-c4ccccc4)c(-c4ccccc4)nc3nc2c1 | 0 |
Cc1ccc2nc3nc(C)c(C)nc3nc2c1 | 0 |
Cc1ccc2ccc3c(O)cc(C)nc3c2n1 | 0 |
Oc1cc(C(F)(F)F)nc2c3ncccc3c3nc4ccccc4nc3c12 | 0 |
Cn1c(=O)c(=O)n(C)c2nc3ccccc3nc21 | 0 |
CN1CCN(C)c2nc3ccccc3nc21 | 0 |
c1ccc2c(c1)ccc1c2nc2c3ccccc3[nH]n12 | 0 |
Cc1ccc2[nH]c(-c3ccccc3Cl)nc2c1 | 0 |
Nc1ccccc1-c1nc2c(ccc3ccccc32)[nH]1 | 0 |
Cc1ccc2c(c1)nc1c3ccccc3[nH]n21 | 0 |
Cc1ccc2c(c1)nc1c3ccccc3nnn21 | 0 |
CCOC(=O)C1C(c2ccc(OC)cc2)C(C(=O)OCC)C(O)(C(F)(F)F)OC1(O)C(F)(F)F | 0 |
CCOC(=O)C1C(c2ccc(F)cc2)C(C(=O)OCC)C(O)(C(F)(F)F)OC1(O)C(F)(F)F | 0 |
CCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C(O)(C(F)(F)F)OC1(O)C(F)(F)F | 0 |
COc1cc2nc3c(nc2cc1OC)-c1ccccc1C3=O | 0 |
O=C1C=CC(=O)c2nc(-c3ccccc3)c(-c3ccccc3)nc21 | 0 |
CCc1nc2c(O)ccc(O)c2nc1C | 0 |
CCCc1nc2c(nc1C)C(=O)C=CC2=O | 0 |
CCCCCCCCCCCCN1C=C(C(N)=O)C(S(=O)(=O)O)c2ccccc21 | 0 |
NC(=O)c1cc2ccccc2[n+](Cc2ccc(F)cc2)c1 | 0 |
CCCC[n+]1cc(C(N)=O)cc2ccccc21 | 0 |
NC(=O)C1=CN(Cc2ccc(F)cc2)c2ccccc2C1S(=O)(=O)O | 0 |
O=C(O)c1cnc2c(ccc3ncc(C(=O)O)c(O)c32)c1O | 0 |
O=C1C(O)=C(Sc2ccc(Cl)cc2)C(=O)c2ccccc21 | 0 |
CCCCCCCNC1=C(O)C(=O)c2ccccc2C1=O | 0 |
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 | 0 |
COC(=O)C1(C)CCCC2(C)C3CC(CO)C(C(C)C)CC3CCC12 | 0 |
CC(=O)O.N=c1ccn2c(n1)OC1C(O)C(CO)OC12 | 0 |
CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1 | 0 |
CN1CCCC1CCNc1nc(C(Cl)(Cl)Cl)nc2cc(Cl)ccc12 | 0 |
CCC1=C(CC2NCCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)cc3CCN2C1 | 0 |
COc1ccc(Cl)c([Bi](c2cc(OC)ccc2Cl)c2cc(OC)ccc2Cl)c1 | 0 |
O=C(O)C1CSC2c3ccccc3C(=O)N12 | 0 |
CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)O | 0 |
O=P1(O)c2ccccc2CSCc2ccccc21 | 0 |
O=C1CCC2(CC(Br)C(=O)c3ccccc32)C(=O)N1 | 0 |
COC1Nc2nc3ccccc3nc2NC1OC | 0 |
CC(C)=C1C2CCC1C1CSCC21 | 0 |
O=C1C=C(c2ccccc2)C(c2ccccc2)C1O | 0 |
c1ccc(C(=C2C3CCC2C2CSCC32)c2ccccc2)cc1 | 0 |
O=C(c1ccccc1)C1(C(=O)c2ccccc2)C(=NO)C2CCC1C2 | 0 |
C[S+]1CC2C3CC(C#N)C(C3)C2C1 | 0 |
O=S1(=O)CC2C3CC(Oc4ccccc4)C(C3)C2C1 | 0 |
CC12CCC(C1)C(O)(c1ccccc1)C2(O)c1ccccc1 | 0 |
CC1(C)C2CCC1(C)C(O)(c1ccccc1)C2=O | 0 |
CC1(C)OC2C3CCC(C)(C3)C2(c2ccccc2)O1 | 0 |
c1ccc(C2=NNc3cccc[n+]3C2)cc1 | 0 |
O=C(C[n+]1ccccc1Br)c1ccc2ccccc2c1 | 0 |
Cc1cc2c(c(O)n1)C(=O)NC2=O | 0 |
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