smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=[N+]([O-])c1ccccc1Oc1ccccc1 | 0 |
[N-]=[N+]=Nc1ccccc1Oc1ccccc1 | 0 |
O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccccc1 | 1 |
O=C(O)C(=Cc1ccccc1[N+](=O)[O-])c1ccccc1 | 0 |
O=C(O)C(=Cc1ccccc1[N+](=O)[O-])c1cccs1 | 0 |
O=[N+]([O-])c1ccccc1SCc1ccccc1 | 0 |
O=[N+]([O-])c1ccccc1S(=O)(=O)Cc1ccccc1 | 0 |
O=S(=O)(c1ccccc1)c1nccs1 | 1 |
O=[N+]([O-])c1cccc([N+](=O)[O-])c1S(=O)(=O)c1ccccc1 | 0 |
Br.CCN1CCC(O)(c2ccc(Cl)c(Cl)c2)C(C(=O)c2ccc(Cl)c(Cl)c2)C1 | 0 |
Br.CCN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1 | 0 |
Br.CCN1CCC(O)(c2ccc(OC)cc2)C(C(=O)c2ccc(OC)cc2)C1 | 0 |
CC[N+]1(C)CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1.[Br-] | 0 |
CC[N+]1(C)CCC(O)(c2ccc(OC)cc2)C(C(=O)c2ccc(OC)cc2)C1.[Br-] | 0 |
Cl.O=C1CCNCC1=Cc1ccccc1 | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(COC(=O)CCCCCCCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)OCc1ccccc1 | 0 |
CC(=O)NC1COC(COC(=O)CCCCCCCCCCNC(=O)c2ccc([N+](=O)[O-])c3c(=O)c4ccccc4[nH]c23)C(O)C1OC(C)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)OCc1ccccc1)C(C)C | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(COC(=O)CCCCCCCCCCNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(N)=O | 0 |
CC(=O)n1cc(CC(C)O)c(=O)[nH]c1=O | 0 |
CC(=O)OC1(C)CC(OC(=O)C=C(C)C)C2C(OC(=O)C2(C)OC(C)=O)C2C(C)=CC(O)C21 | 0 |
COc1ccn(C)c(=O)c1C#N | 0 |
CC(=NNC(=O)C[n+]1ccccc1)c1sc(-c2nc(C)c(C(C)=NNC(=O)C[n+]3ccccc3)s2)nc1C.[Cl-] | 0 |
CC(CC(=O)Nc1ccc(NC(=O)C(C)=NNS(=O)(=O)c2ccc(C)cc2)cc1)=NNS(=O)(=O)c1ccc(C)cc1 | 0 |
CC(=NNC(C)(C)C)c1sc(-c2nc(C)c(C(C)=NNC(C)(C)C)s2)nc1C | 0 |
CC(C)(C)NNC(=O)C(=Cc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1)NC(=O)c1ccccc1 | 0 |
CC(=NNC(N)=O)c1sc(-c2nc(C)c(C(C)=NNC(N)=O)s2)nc1C | 0 |
CC(CC(=O)Nc1ccc(Cl)c(Cl)c1)=NNC(=O)C[n+]1ccccc1.[Cl-] | 0 |
CC(=NNC(=N)N)c1sc(-c2nc(C)c(C(C)=NNC(=N)N)s2)nc1C | 0 |
CCCCOC(=O)C(CC(=O)C=C(C)C)=NNS(=O)(=O)c1ccc(C)cc1 | 0 |
CC(CC(=O)Nc1ccc(NC(=O)CC(C)N=NC(N)=S)cc1)N=NC(N)=S | 0 |
CC(CC(=O)Nc1ccc(Cl)c(Cl)c1)=NNC(=O)C[N+](C)(C)C.[Cl-] | 0 |
O=C(Cc1csc(-c2nc(CC(=O)NNc3ccccc3)cs2)n1)NNc1ccccc1 | 0 |
CC(CC(=O)Nc1ccc(NC(=O)CC(C)=NNC(N)=O)cc1)=NNC(N)=O | 0 |
COC(=O)NN=C(C)c1sc(-c2nc(C)c(C(C)=NNC(=O)OC)s2)nc1C | 0 |
O=C(C[n+]1ccccc1)NNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1.[Cl-] | 0 |
CC(CC(=O)NC1=CC=C(NC(=O)CC(C)=NNc2ccccc2)CC1)=NNc1ccccc1 | 0 |
CC(C=CC(=O)c1sc(C(N)=S)nc1C)=Cc1ccccc1 | 0 |
CN(C)c1ccc(C=C(C(=O)O)c2csc(-c3nc(C(=Cc4ccc(N(C)C)cc4)C(=O)O)cs3)n2)cc1 | 0 |
CN(C)NC(=O)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1 | 0 |
CC(=O)Nc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
O=C(O)C(=CC=Cc1ccccc1)c1csc(-c2nc(C(=CC=Cc3ccccc3)C(=O)O)cs2)n1 | 0 |
COc1cccc(C=CC(=O)c2sc(C(N)=S)nc2C)c1O | 0 |
O=C(O)C(=Cc1c(O)ccc2ccccc12)c1csc(-c2nc(C(=Cc3c(O)ccc4ccccc34)C(=O)O)cs2)n1 | 0 |
CC(CC(=O)Nc1ccc(NC(=O)CC(C)N=NC(N)=O)cc1)N=NC(N)=O | 0 |
Cc1nc(-c2nc(C)c(C(=O)NNC(=O)C[n+]3ccccc3)s2)sc1C(=O)NNC(=O)C[n+]1ccccc1.[Cl-] | 0 |
COc1ccc(NC(=O)CC(C)=NNC(=N)N)c([N+](=O)[O-])c1 | 0 |
CC(C)(C)NNC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 | 0 |
O=C(NNc1ccccc1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)NNC(=O)c2sc(-c3nc(C)c(C(=O)NNS(=O)(=O)c4ccc(C)cc4)s3)nc2C)cc1 | 0 |
CC(=NN)c1sc(-c2nc(C)c(C(C)=NN)s2)nc1C | 0 |
Cc1nc(-c2nc(C)c(C(=O)NN(C)C)s2)sc1C(=O)NN(C)C | 0 |
N=C(N)NN=C(CC1OC(=O)c2ccccc21)c1ccc2ccccc2c1 | 0 |
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(C=Cc1ccc([N+](=O)[O-])cc1)=NNC(=O)c1ccncc1 | 0 |
NNC(=S)NN=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1cccc([N+](=O)[O-])c1 | 0 |
O=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1cccc([N+](=O)[O-])c1 | 0 |
O=[N+]([O-])c1ccc2nc(C(=NNc3ccccc3)C(O)c3ccc(Cl)cc3Cl)c(O)nc2c1 | 0 |
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(C=Cc1ccc([N+](=O)[O-])cc1)=NNC(N)=S | 0 |
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(C=Cc1ccc([N+](=O)[O-])cc1)=NNC(=S)NN | 0 |
COC(=O)NN=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccc(OC)c(OC)c1 | 0 |
O=C1OC(C=Cc2ccccc2)C(=O)C1=O | 0 |
NC(=S)NN=C(C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
O=C(C=Cc1ccccc1)CC1OC(=O)c2ccccc21 | 0 |
COc1ccc(C(O)C(=NNC(N)=S)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1OC | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc(C=CC(=NNC(=O)c3ccncc3)c3sc(NNC(C)=O)nc3C)cc2)=NNC(=O)c2ccncc2)s1 | 0 |
O=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccc2c(c1)OCO2 | 0 |
O=C(NN=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccc(Cl)cc1Cl)c1ccncc1 | 0 |
CNN=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccc(C(O)C(=NNC)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 | 0 |
NNC(Cc1ccccc1)=NNC(N)=S | 0 |
NC(=S)N=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccccc1Cl | 0 |
O=S(=O)(O)c1cc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1CCc1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[NaH] | 1 |
Nc1c(N=Nc2ccc(S(=O)(=O)c3ccc(N=Nc4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4N)cc3)cc2)cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12.[NaH] | 1 |
O=C(O)c1cc(N=Nc2ccc(CCc3ccc(N=Nc4cc(C(=O)O)c(O)cc4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(O)cc1O.[NaH] | 1 |
O=C(O)c1c(O)ccc(N=Nc2ccc(CCc3ccc(N=Nc4ccc(O)c(C(=O)O)c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1O.[NaH] | 1 |
O=C(O)c1c(O)ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(O)c(C(=O)O)c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1O.[NaH] | 0 |
O=S(=O)(O)c1cc(N=Nc2ccc(C=Cc3ccc(N=Nc4cc(S(=O)(=O)O)c5cccnc5c4O)cc3)cc2)c(O)c2ncccc12.[NaH] | 1 |
O=C(O)c1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(C(=O)O)cc4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(O)c1.[NaH] | 0 |
Nc1c(N=Nc2ccc(C=Cc3ccc(N=Nc4cc(S(=O)(=O)O)c5cccnc5c4N)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc(S(=O)(=O)O)c2cccnc12.[NaH] | 0 |
Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(N)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)cc2)cc1.[NaH] | 0 |
O=C(Nc1ccc2c(O)c(N=Nc3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)c(N=Nc3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)O)cc2c1.[NaH] | 1 |
Cc1ccc(N=Nc2ccc(O)c(=O)cc2)cc1 | 0 |
Cc1ccc(CCNC(=S)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)cc1 | 0 |
Cc1nn(-c2ccccc2)c(CC(Cc2c([N+](=O)[O-])c(C)nn2-c2ccccc2)c2ccccc2)c1[N+](=O)[O-] | 0 |
Cc1cc(-n2nnnc2-c2ccc([N+](=O)[O-])cc2)no1 | 0 |
Cc1noc2c1N=C(c1cccs1)CC(c1c(Cl)cccc1Cl)C2 | 0 |
CC(C)OC(=O)C1=C(O)c2ccccc2S(=O)(O)=N1 | 0 |
CN(C)CCn1cnc2sc3ccccc3c21 | 0 |
O=C(NCO)NCOCn1c(=O)n(CO)c(=O)n(CO)c1=O | 0 |
O=C1CSc2cc([N+](=O)[O-])ccc2N1 | 0 |
COc1cc(OC)c2ssc3c(OC)cc(OC)c4ssc1c2-c43 | 0 |
CC(=O)C1CC(C)=CCC12C(=O)Nc1ccccc12 | 0 |
CCOC(=O)C1(C(=O)OCC)CC=C(C)CC12C(=O)Nc1ccccc12 | 0 |
CS(=O)(=O)c1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)[n+](-c3cc(-c4ccc(S(C)(=O)=O)cc4)c([O-])c(-c4ccc(S(C)(=O)=O)cc4)c3)c(-c3ccc(S(C)(=O)=O)cc3)c2)cc1 | 0 |
CS(=O)(=O)c1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)[n+](-c3cc(-c4ccccc4)c([O-])c(-c4ccccc4)c3)c(-c3ccc(S(C)(=O)=O)cc3)c2)cc1 | 0 |
CCOC(=O)C12C3C=CC(C3)C1C(=O)C1OC12 | 0 |
O=P1(Oc2ccccc2)C(c2ccccc2)C(c2ccccc2)=NN1c1ccccc1 | 0 |
Cc1ccc2c(c1)P1c3cc(C)ccc3SP1S2 | 0 |
Cc1ccc2c(c1)C1(C)c3cc(C)ccc3SP1S2 | 0 |
S=P1(Oc2ccccc2)NNP2(=NP(Cl)(Cl)=NP(Cl)(Cl)=N2)NN1 | 0 |
O=P1(Oc2ccccc2)NNP2(=NP(Cl)(Cl)=NP(Cl)(Cl)=N2)NN1 | 0 |
S=P1(Oc2ccccc2)NNP2(=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)NN1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.