smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
COC(=O)C1C(O)C(C)C(O)C(C)(O)C=CC=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=CC(C)(O)C(O)C(C)C1OC(C)=O | 0 |
CC1(C)COC(=O)N1 | 0 |
Cc1c2ccccc2n[c-](CCl)[n+]1=O | 0 |
CSC[c-]1nc2ccccc2c(C)[n+]1=O | 0 |
Cc1c2ccccc2n[c-](C)[n+]1=O | 0 |
CCCCC(C(=O)O)C1=CCCCC1 | 0 |
O=C(Oc1ccccc1C(=O)O)c1ccccc1O | 0 |
O=Cc1nc2ccccc2s1 | 0 |
COc1cc(NC=O)c(OC)cc1Cl | 0 |
CC1(C)CNC(=S)S1 | 0 |
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C | 0 |
CC1S(=O)C(C)S(=O)C(C)S1=O | 0 |
O=C(OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1 | 0 |
NC(=O)CCS(=O)(=O)O | 0 |
Cc1ccc(S(=O)(=O)Sc2ccccc2)cc1 | 0 |
CSS(=O)(=O)C(c1ccccc1)c1ccccc1 | 0 |
O=S(=O)(Sc1ccccc1)C(c1ccccc1)c1ccccc1 | 0 |
O=S(=O)(SCc1ccccc1)C(c1ccccc1)c1ccccc1 | 0 |
CC1=CC(C)(C)NC(=S)N1c1ccccc1O | 0 |
CC1=CC(C)(C)NC(=S)N1c1ccc(N(C)C)cc1 | 0 |
CC1=CC(C)(C)NC(=S)N1c1ccc(C)c(N2C(=S)NC(C)(C)C=C2C)c1 | 0 |
CC1=CC(C)(C)NC(=S)N1CCO | 0 |
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1.O=S(=O)(O)O | 0 |
CCN1OC(C)(C)C2CCC(C)CC21 | 0 |
OC(CN(CCCl)CCCl)C(O)C(O)C(O)CN(CCCl)CCCl | 0 |
Cc1cc(-c2cc(C)c(N)c(S(=O)(=O)O)c2)cc(S(=O)(=O)O)c1N | 0 |
COc1ccc2c(c1)C(=O)CC(c1ccccc1)O2 | 0 |
COc1ccc(C2CC(=O)c3ccccc3O2)cc1OC | 0 |
COc1ccc2c(c1)C(=O)CC(c1ccccc1OC)O2 | 0 |
COc1ccc(C2CC(=O)c3ccccc3O2)cc1 | 0 |
O=C(C=Cc1cccc(O)c1)C=Cc1cccc(O)c1 | 1 |
CN(C)C1C(O)=C(C(=O)NCN2CCCC2)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 | 0 |
CN(C)C(C(N)=O)c1ccccc1 | 0 |
NC(=O)C(c1ccccc1)N1CCOCC1 | 0 |
CN(C)C(C(N)=O)c1ccc(Cl)cc1 | 0 |
CC12SC3(C)SC(C)(S1)SC(C)(S2)S3 | 0 |
O=C(O)c1cc2cccc(O)c2cc1O | 0 |
Cc1c2ccccc2n[c-](CSc2ccccc2)[n+]1=O | 1 |
CCCCSC[c-]1nc2ccccc2c(C)[n+]1=O | 1 |
Cc1c2ccccc2n[c-](CSCCC(C)C)[n+]1=O | 1 |
Cc1c2ccccc2n[c-](CSCc2ccccc2)[n+]1=O | 0 |
CCCCCCCSC[c-]1nc2ccccc2c(C)[n+]1=O | 1 |
Cc1c2ccccc2n[c-](CSC#N)[n+]1=O | 0 |
Cc1c2ccccc2n[c-](CSc2ccccc2N)[n+]1=O | 1 |
Cc1c2ccccc2n[c-](CSc2ccc(Cl)cc2)[n+]1=O | 1 |
Nc1o[nH]c(=O)c1C1CCCCC1 | 0 |
O=c1[nH]oc(NS(=O)(=O)c2ccccc2)c1C1CCCCC1 | 0 |
O=C(OCCNCCCl)c1ccc2c(c1)OCO2 | 0 |
COc1ccccc1OS(=O)(=O)c1ccc(C)cc1 | 0 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1=O | 0 |
N#CC(=C(c1ccccc1)c1ccccn1)c1ccc(Cl)cc1 | 0 |
N#CC(=C(c1ccccc1)c1ccccn1)c1ccccc1 | 0 |
O=C(Nc1ccc(O)cc1)C(Cl)(Cl)Cl | 0 |
O=C1O[Cu-3]2(Cl)NC1Cc1c[nH]c[n+]12 | 0 |
Brc1ccc2nc(-c3ccccc3)c3ccccc3c2c1 | 0 |
COC1C(OC(C)=O)CC(=O)OC(C)CC2OC2C=CC(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O | 0 |
COc1ccc(-c2cncc(-c3ccc(OC)c(OC)c3)c2)cc1OC | 0 |
Cc1cccc(Nc2nc(N)nc(N)c2N=O)c1 | 0 |
COc1ccc2c(c1)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 | 0 |
CCCCN(CCCC)CCNc1ccc(Cl)c2oc3cc(C)ccc3c(=O)c12 | 0 |
CC(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O | 0 |
c1cc2n(n1)CCN2 | 0 |
COc1ccc(C2CC(=O)c3c(cc(OC)c(OC)c3OC)O2)cc1 | 0 |
O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1 | 0 |
COc1ccc2c(c1)C(C(=O)O)CC(=O)N2C | 0 |
CCOC(=O)NP(=O)(N1CC1(C)C)N1CC1(C)C | 0 |
CC1=CSC2=NCCN12 | 0 |
Oc1nnc(O)c2nc(Nc3ccco3)ncc12 | 0 |
Oc1nnc(O)c2nc(Nc3ccccc3)ncc12 | 0 |
Oc1nnc(O)c2nc(Nc3ccc(Cl)cc3)ncc12 | 0 |
COc1cc(OC)c2c(=O)cc(-c3ccncc3)oc2c1 | 0 |
c1ccc(N2N=NC3C4CCC(C4)C32)cc1 | 0 |
CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)cccc2Cl)C=C(C(=O)O)C1=O | 0 |
Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O | 0 |
Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1N=Nc1ccc2c(S(=O)(=O)O)ccc(N)c2c1O | 0 |
CCC(=O)c1c(CC)ccc2ccccc12 | 0 |
CC(O)CS(=O)(=O)O | 0 |
CC(CS(C)(=O)=O)S(=O)(=O)O | 0 |
CC1(C)SCCCCCCCSC(C)(C)SCCCCCCCS1 | 0 |
CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4CC3CC12 | 0 |
CN1C(=O)Nc2ncn(C)c2S1(=O)=O | 0 |
Cn1cnc2c1=S(=O)(O)N=C(S)N=2 | 0 |
CN1C(=S)Nc2ncn(C)c2S1(=O)=O | 0 |
c1c[n+]([Ni-4]([n+]2cc[nH]c2)([n+]2cc[nH]c2)([n+]2cc[nH]c2)([n+]2cc[nH]c2)[n+]2cc[nH]c2)c[nH]1 | 0 |
CC(CSC(=N)N)C(N)=O | 0 |
Clc1nc(Cl)nc(-c2ccccc2)n1 | 0 |
C=CN(c1ccccc1)c1nc(O)nc(O)n1 | 0 |
CC(CCC(=O)O)(c1ccc(O)c(CN(c2ccccc2)c2ccccc2)c1)c1ccc(O)c(CN(c2ccccc2)c2ccccc2)c1 | 0 |
S=C=Nc1ccc(SSc2ccc(N=C=S)cc2)cc1 | 0 |
S=P(c1ccccc1)(N1CCCCC1)N1CCCCC1 | 0 |
CNP(=O)(Oc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccccc2)CC1 | 0 |
S=P(Oc1cc(Cl)c(Cl)cc1Cl)(N1CCN(c2cccc(Cl)c2)CC1)N1CCN(c2cccc(Cl)c2)CC1 | 0 |
CNP(=S)(Oc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccc(Cl)cc2)CC1 | 0 |
[O-][n+]1onc(-c2ccccc2)c1-c1ccccc1 | 0 |
CC(C)(C)c1ccc(N=O)cc1 | 0 |
Clc1ccc(SSc2ccccc2)cc1 | 0 |
CN1c2ccccc2Oc2ccc3ccccc3c21 | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3cccc(C(F)(F)F)c3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3cccc(C(F)(F)F)c3)c2c1O | 0 |
c1ccc2nc3c(nc2c1)[nH]c1ccccc13 | 0 |
c1ccc(N2N=NC3C4CC(C32)C2C4N=NN2c2ccccc2)cc1 | 0 |
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