smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2 | 0 |
S=c1sc(-c2ccc(Cl)cc2)nn1CSc1nc2ccccc2[nH]1 | 0 |
S=c1sc(-c2ccc(Cl)cc2)nn1CSc1nc2ccccc2o1 | 0 |
O=C(CSc1nnc(-c2ccc(Cl)cc2)s1)Nc1nccs1 | 0 |
COc1ccc(-n2nc3c4ccccc4[nH]cc-3c2=O)cc1 | 0 |
CCOC(=O)c1c(C(=O)OC)nc2n1-c1ccccc1OC2 | 0 |
CCC1(OC(=O)CN2CCN(CCO)CC2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | 0 |
CCOP1(OCC)(SSC)OC(=O)C(C)S1 | 0 |
CCOP(=S)(OCC)OC(=O)C(C)SSC.CCOP1(OCC)(SSC)OC(=O)C(C)S1 | 0 |
O=C(NNC(=S)NC1OC(CO)C(O)C(O)C1O)c1cccc(C(=O)NNC(=S)NC2OC(CO)C(O)C(O)C2O)n1 | 0 |
CCOC(=O)C=C1CCC(C)n2c1nccc2=O | 0 |
Clc1cccc2[nH]c(-c3ccncc3)nc12 | 0 |
COc1cc(C(=O)n2c(=O)oc(=O)c3cc([N+](=O)[O-])ccc32)cc(OC)c1OC | 0 |
CN1C(=O)C(=C2SC(=O)N(CNc3ccc(Br)cc3)C2=O)c2ccccc21 | 0 |
Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O | 0 |
CCC[N+]1=Cc2ccccc2OC(=O)C=C1O | 0 |
O=C1NC2Cc3ccccc3C(C2)O1 | 0 |
CSC1=Nc2cccnc2Nc2cscc21 | 0 |
O=C1Nc2cccnc2NC2=C1CSC2 | 0 |
O=C(O)C=CC(=O)O.OCCN1CCN(C2=Nc3cccnc3Nc3cscc32)CC1 | 0 |
Cc1nc2ccccc2c(=O)n1-c1nc2ccccc2s1 | 0 |
CN1CCC2c3c([nH]c4ccccc34)C(C)(C)OC2C1 | 0 |
CNc1nc2cccc3nc(C)nc(n1)-n-3-2 | 0 |
Cc1nc2cccc3nc(N)nc(n1)-n-2-3 | 0 |
Cc1nc2cccc3nc(NCCCN(C)C)nc(n1)-n-2-3 | 0 |
CSc1nc(C)c(C(=O)CCN2CCOCC2)s1 | 0 |
CSc1nc(C)c(C(=O)CCN2CCN(c3ccccn3)CC2)s1 | 0 |
O=C(CN1CCC(O)(c2ccccc2)CC1)N1CCN(C=Cc2ccccc2)CC1 | 0 |
CN1CCC2CC1c1ccn(C)c1C2=O | 0 |
Cc1ncc(CO)c(CO)c1OCC(O)CN1CCN(C(=O)c2ccccc2)CC1.O=C(O)C(=O)O | 0 |
O=NNc1ccc(S(=O)(=O)c2ccc(NN=O)cc2)cc1 | 0 |
CN1CCN(c2c(C(=O)Nc3ccc([N+](=O)[O-])cc3)cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 | 0 |
CN1c2ccccc2C(=O)N2C(=O)CCC21C | 0 |
O=S(=O)(O)c1ccc(OCCCCCCCCCCOc2ccc(S(=O)(=O)O)cc2)cc1 | 0 |
CCCCCCCCOCCS(=O)(=O)O | 0 |
CCCCCCCCCCCCCCOCCS(=O)(=O)O | 0 |
O=S(=O)(O)c1ccc(OCCCCCCCCOc2ccc(S(=O)(=O)O)cc2)cc1 | 0 |
O=P(OC1=CCCCC1)(c1ccccc1)c1ccccc1 | 0 |
CCOc1c2c(nn(C)c1=O)Oc1ccccc1N2CCCN1CCOCC1 | 0 |
Cn1nc2c(c(Cl)c1=O)Nc1ccccc1O2 | 0 |
Cc1n[nH]c(=O)c2cc3oc4ccccc4c3n12 | 0 |
C(=NCCSSCCN=Cc1ccccc1)c1ccccc1 | 0 |
CC(=O)OCCNc1nnc(O)c2cnccc12 | 0 |
O=c1c2ccc(Cl)cc2nc2nc(-c3ccccc3)c3cc(Cl)ccc3n12 | 0 |
COc1ccc(Nc2c3sc4cc(OC)ccc4nc-3c3ccccc3c2=O)cc1 | 0 |
NC(=O)C(N)C(F)c1ccccc1 | 0 |
CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1ncccn1 | 0 |
O=C(Nc1ccccc1)c1cc2ccccc2oc1=O | 0 |
CCn1c2ccccc2c2c3ncc4cccn4c3ccc21 | 0 |
C[n+]1c(-c2ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
C(=NNC1=NCCN1)c1ccc(-c2cn3cc(C=NNC4=NCCN4)ccc3n2)cc1 | 0 |
C[n+]1c(COc2ccc(C=NNc3ccnc(NN=Cc4ccc(OCc5cn6ccccc6[n+]5C)cc4)n3)cc2)cn2ccccc21 | 0 |
C[n+]1c(COc2ccc(C=NNC(=O)CCC(=O)NN=Cc3ccc(OCc4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)O)cc1 | 1 |
C[n+]1c(-c2ccc(C=NNc3n[nH]c(=S)n3N=Cc3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21 | 0 |
C[n+]1c(-c2ccc(C=NNc3ccnc(NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)n3)cc2)cn2ccccc21 | 1 |
Cc1ccccc1N=C1SCC(=O)N1c1ccccc1C | 1 |
CC1(C)CCCC2(C)C3=C(CCC12)C(=O)OC3 | 0 |
O=C1C=C(CCC2=CC(=O)c3ccccc3C2=O)C(=O)c2ccccc21 | 0 |
CC(=O)N1CCCN(C)C1=N[N+](=O)[O-] | 0 |
CCNC(=O)c1ccccc1S(C)=O | 0 |
C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C | 0 |
COc1cc(C(CC(C)=O)c2cc3c(cc2OC(C)=O)OCO3)cc(OC)c1OC.COc1cc(C(c2cc3c(cc2O)OCO3)C(C(C)=O)C(C)=O)cc(OC)c1OC.COc1cc(C2c3cc4c(cc3OC(C)(O)C2C(C)=O)OCO4)cc(OC)c1OC | 0 |
CCCCOC1NC(=O)NC(=O)C1(F)C(=O)OCC | 0 |
O=c1ccn(C2C=C(CO)C(O)C2O)c(=O)[nH]1 | 0 |
CN(C)CCN1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21 | 0 |
CC(=O)OC1(C)CC(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)C=CC=CC(C(C)O)OCC1O)C3(C)C21CO1 | 0 |
COC(=O)c1noc2c1CSC1=C2CS(=O)(=O)c2ccccc21 | 0 |
O=C1C(C2CCCCC2)=C2OCC3COC2(O3)c2ccccc21 | 0 |
COC(=O)C(=O)C1CSC2=C(CS(=O)(=O)c3ccccc32)C1=O | 0 |
C1CCN2CC3CC(CN4CCCCC34)C2C1.O=S(=O)(O)O | 0 |
COc1cc2oc3cc(=O)cc4oc(-c5ccccc5)cc(c2c2c1CCC(c1ccccc1)O2)c43 | 0 |
CN(CCO)c1cnn(CCO)c(=O)c1Cl | 0 |
COc1cc2c(cc1OC)C(C(=O)O)C(c1ccc(OC(C)C)c(OC)c1)N(C)C2=O | 0 |
COc1cc2c(cc1OC)C1C(=O)c3cc(OS(C)(=O)=O)c(OC)cc3C1N(C)C2=O | 0 |
C#CCN1CCN(C(=S)NN=C(C)c2ccccn2)CC1 | 0 |
CC(=NNC(=S)N(C)C)c1ncc[nH]1 | 0 |
N=C1NC(c2ccccc2[N+](=O)[O-])P(=O)(Nc2ncccn2)S1 | 0 |
CN(C)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1 | 0 |
CN(C)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.O=C(O)C=CC(=O)O | 0 |
[BH2-]1n2ccc[n+]2[BH2-]n2ccc[n+]21 | 0 |
c1cnn([B-]2(n3cccn3)n3ccc[n+]3[B-](n3cccn3)(n3cccn3)n3ccc[n+]32)c1 | 0 |
Brc1cn2[n+](c1)[BH2-]n1cc(Br)c[n+]1[BH2-]2 | 0 |
C[B-]1(C)n2ccc[n+]2[B-](C)(C)n2ccc[n+]21 | 0 |
C[B-]1(C)n2cc(Br)c[n+]2[B-](C)(C)n2cc(Br)c[n+]21 | 0 |
CC1CCC2(NC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1nccc2ccccc12 | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1ccc2ccccc2n1 | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1cccnc1 | 0 |
Cc1ccc(S(=O)(=O)O)cc1.Cn1cccc1C=NNC(=N)NO | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=CC1CC2C=CC1C2 | 0 |
O=C1CN(c2ccccc2)C(=O)C1C(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
OCC1OC(n2cnc3c2N=CNCC3O)C(Cl)C1O | 0 |
CCOC(=O)C12C3C(=O)N(CC)C(=O)C3ON1OC1C(=O)N(CC)C(=O)C12 | 0 |
CNC(=O)SC1=Nc2cc(Cl)ccc2S(=O)(O)=N1 | 1 |
CNC(=S)SC1=Nc2ccccc2S(=O)(O)=N1 | 0 |
O=[N+]([O-])c1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1 | 0 |
O=c1cc(O)nc2nc(-c3ccccc3)c(-c3ccccc3)nn12 | 0 |
Cc1cc2c(oc(=O)c3cc(C)sc32)s1 | 0 |
CCCCNC=C1C(=O)Nc2ccccc2NC1=O | 0 |
O=C1Nc2ccccc2NC(=O)C1(O)O | 0 |
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