smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
Nc1ccc2c(c1)C(N)c1ccccc1-2 | 0 |
Nc1c(Br)cc2c(c1Br)Cc1cc(Br)ccc1-2 | 0 |
CC(=O)Nc1ccc2c(c1)Cc1cc(N(CCO)CCO)ccc1-2 | 0 |
CNCC(OB(c1ccccc1)c1ccccc1)c1ccccc1 | 0 |
Cc1cc(=O)c2c(o1)-c1ccccc1C(c1ccccc1)c1ccccc1-2 | 0 |
CC(O)C(NCNC(=O)C1=C(O)C(N(C)C)C2CC3C(=C(O)C2(O)C1=O)C(=O)c1c(O)cccc1C3(C)O)C(=O)O | 0 |
CN(C)C1C(O)=C(C(=O)NCNCCCC(=O)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 | 0 |
CC1(C)C2CCC1C(SC(=N)N)C2.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
COc1cccc(C=NNC(=O)C(C)SC(C)C(=O)NN=Cc2cccc(OC)c2)c1 | 0 |
O=P(O)(O)OP(=O)(O)O | 1 |
c1ccc(N2N=[O+][Cu-3]3(O2)ON(c2ccccc2)N=[O+]3)cc1 | 0 |
COc1ccc(C(=O)c2ccccc2O)c(O)c1 | 0 |
C(=Cc1ccccc1)C=NCCCCCCN=CC=Cc1ccccc1 | 0 |
CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21 | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O | 0 |
Cc1cc(C(=C2C=CC(=Nc3ccc(S(=O)(=O)O)cc3)C=C2)c2ccc(Nc3ccc(S(=O)(=O)O)cc3)cc2)cc(S(=O)(=O)O)c1N | 1 |
CC(C)CC1NC(=O)C(CC(C)C)N(CO)C1=O | 0 |
Clc1nc(NC2CCCCC2)nc(NC2CCCCC2)n1 | 0 |
CCC1c2ccc3cc(OC)ccc3c2CCC1(C)C(=O)O | 0 |
CCCC(NCCNC(CCC)C(=O)O)C(=O)O | 0 |
CC(NCCCNC(C)C(=O)O)C(=O)O | 0 |
CC(NCCCCNC(C)C(=O)O)C(=O)O | 0 |
CCCCCC1OC1CC=CCCCCCCCC(=O)O | 0 |
CCCCCC1OC1CC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCC1OC1CCCCC | 0 |
CN1COc2ccc(Br)cc2C1 | 0 |
O=[N+]([O-])c1ccc(P2(=O)Nc3ccccc3N2)cc1 | 0 |
O=P1(c2ccccc2)Nc2ccccc2N1c1ccccc1 | 0 |
CNc1nc(SC)n(C)c(=O)c1N=O | 0 |
Brc1ncnc2c1ncn2C1CCCS1 | 0 |
CCC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(O)CCC3C12 | 0 |
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CC(SC(C)=O)C4(C)C3CCC21C | 0 |
O=C1NNC=Nc2ccc(cc2)S(=O)(=O)c2ccc(cc2)N=CNNC1=O | 0 |
CCCCC(C=NNc1ccc([N+](=O)[O-])cn1)CC | 0 |
CSc1nc(C)cc(Nc2ccc(O)c(CN3CCOCC3)c2)n1 | 0 |
FC(F)(F)c1nc(Cl)c2ncsc2n1 | 0 |
FC(F)(F)c1nc(Cl)nc2[nH]cnc12 | 0 |
CN(CCO)CNC(=O)C1=C(O)C(N(C)C)C2CC3C(=C(O)C2(O)C1=O)C(=O)c1c(O)cccc1C3(C)O | 0 |
Nc1nnnc2[nH]cnc12 | 0 |
Cc1cccc(N(C=O)c2c(O)nc(N)nc2O)c1 | 0 |
ClB1NB(Cl)NB(Cl)N1 | 0 |
CNC(=N)c1ccc(NC(=N)c2ccc(C(=N)Nc3ccc(C(=N)NC)cc3)cc2)cc1 | 0 |
O=C(O)C=Cc1ccc(O)c(O)c1 | 0 |
CCC1CC(=NN=C2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1 | 0 |
N=c1[nH]nnn1CCCl | 0 |
CCCC1(C)OC(=O)C(c2ccccc2)O1 | 0 |
CCCCOC(=O)N(CCCC)c1ccccc1 | 0 |
CCOC(=O)CCC1(C)OCC(COC)O1 | 0 |
COP(=O)(OC)C1c2ccccc2-c2cccc(C(=O)O)c21 | 0 |
CC(=O)SC1CC(=O)OC1=O | 0 |
NC1(S(=O)(=O)O)c2ccccc2-c2ccccc21 | 0 |
CN1C(=O)N(C)C(O)C1O | 0 |
O=CN1CCN(C=O)C(O)C1O | 0 |
NP(N)(=O)Nc1ccccc1 | 0 |
NP(=O)(Nc1ccccc1)Nc1ccccc1 | 0 |
Oc1c(C(O)N2CCOCC2)cc(C(O)N2CCOCC2)c(O)c1O.Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1O | 0 |
Nc1ccc(C(=Nc2ccccc2)c2ccc(N)cc2)cc1 | 0 |
CCCCCCCCCCCCCCCCCCN1CN(CO)C(=O)N(CO)C1 | 0 |
O=C1OCCN1CCO | 0 |
O=c1c(O)c(-c2ccccc2)oc2ccccc12 | 0 |
O=C1NC(CO)(CO)CO1 | 0 |
C[N+](C)(C)CCS(=O)(=O)O | 0 |
O=C1C=CC(=O)C2C1C1CC3C=CC312 | 0 |
Cc1ccccc1OP(=S)(Oc1ccccc1C)Oc1ccccc1C | 0 |
NNC(=O)C(O)C(O)C(=O)NN | 0 |
O=C(NN=CC=Cc1ccccc1)C(O)C(O)C(=O)NN=CC=Cc1ccccc1 | 0 |
Oc1ccc(S)cc1CNC1CCCCC1 | 0 |
O=C(Nc1ccccc1S)c1ccccc1 | 1 |
Sc1ccc2ccccc2c1CNC1CCCCC1 | 0 |
CCOC(=O)C1C2CCC(O2)C1C(=O)O | 0 |
CCCCNC(=O)C1C2C=CC(O2)C1C(=O)O | 0 |
O=C1OC(=O)C2=C1C1C=CC2O1 | 0 |
CC(C)=CC1C(C(=O)N2CCCCCC2)C1(C)C | 0 |
O=S(=O)(O)c1ccc(N=Nc2ccc(N=Nc3c(O)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)cc2)cc1 | 0 |
COc1ccc(N=Nc2cc(OC)c(N=Nc3c(O)nc4ccccc4c3O)cc2OC)cc1 | 0 |
Cc1cc(N=Nc2c(O)nc3ccccc3c2O)ccc1N=Nc1ccc(C(=O)N(C)C)cc1 | 0 |
Nc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4ccc5c(O)c(N=Nc6cccc(N)c6)c(S(=O)(=O)O)cc5c4)ccc3c2O)c1 | 0 |
Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6ccc7cc(S(=O)(=O)O)ccc7c6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1 | 1 |
Cc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(S(=O)(=O)O)ccc6c5)c(S(=O)(=O)O)cc4c3)ccc2c1O | 1 |
COc1cc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6ccc7cc(S(=O)(=O)O)ccc7c6)c(S(=O)(=O)O)cc5c4)ccc3c2O)c(C)cc1N | 1 |
O=C1OCSc2ccccc21 | 0 |
CCCC1OC(=O)c2ccccc2S1 | 0 |
O=C(OCc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1 | 0 |
NNC(=S)NNC(N)=O | 0 |
CC(=O)Nc1cc(OCC(=O)O)ccc1S(=O)(=O)c1ccc(OCC(=O)O)cc1NC(C)=O | 0 |
CCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C | 0 |
CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3c[nH]cn3)CCC12 | 0 |
CC1CC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC2(C)C1(C)O | 0 |
COc1ccc(C2CC(=O)c3c(cc(OC)c(O)c3OC)O2)cc1 | 0 |
CC12CCC3=NCCCN3C1=CCC1C2CCC2(C)C1CCC2(C)O | 0 |
C=CP(=S)(c1ccccc1)c1ccccc1 | 0 |
O=c1c2cc3c(=O)n(-c4ccccc4Cl)c(=O)c3cc2c(=O)n1-c1ccccc1Cl | 0 |
C1CCC(NC2CCCCC2)CC1.COC1C(OC(=O)C=CC=CC=CC=CC(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C | 0 |
Cc1cc(Sc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | 0 |
O=C(Nc1ccc(C2=NC3CCCCC3N2)cc1)c1ccc(C(=O)Nc2ccc(C3=NC4CCCCC4N3)cc2)cc1 | 0 |
CC(=O)NC(=N)NC#N | 0 |
COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(OC(C)=O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(OC(C)=O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1 | 0 |
N=c1[nH][nH]c(=N)[nH]1.O=C(O)C(=O)O | 0 |
CC12COP(OC1)OC2 | 0 |
C1C2CC3CC1OP(O2)O3 | 0 |
CC1(c2ccc(Cl)cc2)OCC(CCl)O1 | 0 |
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