smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
BrCCOc1ccc(-c2c3ccccc3c(-c3ccc(OCCBr)cc3)c3ccccc23)cc1 | 0 |
BrCCCCCOc1ccc(-c2c3ccccc3c(-c3ccc(OCCCCCBr)cc3)c3ccccc23)cc1 | 0 |
Oc1ccc(-c2c3ccccc3c(-c3ccc(OCCBr)cc3)c3ccccc23)cc1 | 0 |
COc1ccc(-c2c3ccccc3c(-c3ccc(OCCBr)cc3)c3ccccc23)cc1 | 0 |
O=c1ccc2ccc(OP(=O)(O)O)cc2o1 | 0 |
COC(=O)C=Cc1ccc(OP(=O)(O)O)c(OC)c1 | 0 |
COc1cc(C=CC(C)=O)ccc1OP(=O)(O)O | 0 |
CCCn1cc[n+]([Pt-2]([I-])([I-])[n+]2ccn(CCC)c2)c1 | 0 |
COc1ccc(N=CC=CC(=CCOC(C)=O)OC(C)=O)cc1 | 0 |
CC(=O)OCC=C(C=CCNC1CCCCC1)OC(C)=O | 0 |
COc1ccc(NCC=CC(=CCOC(C)=O)OC(C)=O)cc1 | 0 |
CCCCC1(NN=C2CCCCC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | 0 |
CCC(CCCCC1CCC2CC(=O)CC12)OC | 0 |
CC(=O)C12CC(C#N)(N3CCCCCC3)C1C=Cc1ccccc12 | 0 |
O=C(CP(=O)(c1ccccc1)c1ccccc1)c1cccc(C(=O)CP(=O)(c2ccccc2)c2ccccc2)c1 | 0 |
O=C(CP(c1ccccc1)c1ccccc1)c1cccc(C(=O)CP(c2ccccc2)c2ccccc2)c1 | 0 |
CN(C(=O)CC(=O)CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1 | 0 |
CN1N=C(c2ccccc2)c2cc(Cl)ccc2N=C1NN=Cc1ccc(N(C)C)cc1 | 0 |
CC=NNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NN1C | 0 |
COc1cc(OC)c2c(=O)c3cccc(C)c3n(C)c2c1 | 0 |
Cc1cccc2c1c(=O)c1c(O)cc(O)cc1n2C | 0 |
Cc1cccc2c(=O)c3c(O)cc(O)cc3n(C)c12 | 1 |
Cc1cccc2c1c(=O)c1c(O)cc3c(c1n2C)C=CC(C)(C)O3 | 1 |
Cc1cccc2c(=O)c3c(O)cc4c(c3n(C)c12)C=CC(C)(C)O4 | 0 |
Cc1cc(O)c2c(=O)c3ccccc3[nH]c2c1 | 0 |
COc1cc(C)cc2c1c(=O)c1ccccc1n2C | 0 |
COc1cc(C)c2c(=O)c3ccccc3n(C)c2c1 | 1 |
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)C=CC1(CCCC1)O3 | 1 |
COc1cc2c(c3c1c(=O)c1ccccc1n3C)C=CC1(CCCC1)O2 | 0 |
COC(=O)C1(C)CCCC2(C)C1CCC13C=C(C(C)C)C(CC1=O)CC32 | 0 |
CC(C)c1ccc2c(c1)C=C1OC(=O)C3(C)CCCC2(C)C13 | 0 |
COC(=O)C1(C)CCCC2(C)C1CCC13C=C(C(C)C)C(CC21)CC3(Cl)C#N | 0 |
O=C(Cc1ccccc1)NNc1nc(NNC(=O)c2ccncc2)nc(Nc2ccccc2)n1 | 0 |
Cc1ccccc1Nc1nc(NNC(=O)Cc2ccccc2)nc(NNC(=O)c2ccncc2)n1 | 1 |
COc1ccccc1Nc1nc(NNC(=O)Cc2ccccc2)nc(NNC(=O)c2ccncc2)n1 | 0 |
O=C(Cc1ccccc1)NNc1nc(NNC(=O)c2ccncc2)nc(Nc2cccc(Cl)c2)n1 | 0 |
Cc1cccc(Nc2nc(NNC(=O)Cc3ccccc3)nc(NNC(=O)c3ccncc3)n2)c1 | 0 |
COc1cccc(Nc2nc(NNC(=O)Cc3ccccc3)nc(NNC(=O)c3ccncc3)n2)c1 | 0 |
O=C(Cc1ccccc1)NNc1nc(NNC(=O)c2ccncc2)nc(Nc2ccc(Cl)cc2)n1 | 0 |
Cc1ccc(Nc2nc(NNC(=O)Cc3ccccc3)nc(NNC(=O)c3ccncc3)n2)cc1 | 0 |
COc1ccc(Nc2nc(NNC(=O)Cc3ccccc3)nc(NNC(=O)c3ccncc3)n2)cc1 | 1 |
O=C(Cc1ccccc1)NNc1nc(NNC(=O)c2ccncc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1 | 0 |
O=S(=O)(CCCC1C(CCOCc2ccccc2)C2CCCN1O2)c1ccccc1 | 0 |
CC1(C)C(C#N)C1C1=C(N2CCOCC2)C2(C)C(CCC2OC(=O)c2ccccc2)C1 | 0 |
CCOP1(=O)CC(C)=C(Cl)C(OC)C1 | 0 |
CCOP1(=O)CC(C)=C(Cl)C(O)C1 | 0 |
COC1(C)CP(=O)(OC(C)C)CC(C)=C1Cl | 0 |
CC12CP(=O)(O)CC1C2(Cl)Cl | 0 |
CCN(CC)CCNc1ccc2ncn3c4c(OC)cccc4c(=O)c1c23 | 0 |
CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(OC)c4c(=O)c1c23 | 0 |
CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(O)c4c(=O)c1c23 | 0 |
CCN(CC)CCNc1ccc2ncn3c4cc(OC)c(OC)c(O)c4c(=O)c1c23 | 0 |
O=C(O)C[n+]1cn(NC(=O)Cc2ccccc2)cn1.[BrH2+] | 0 |
CN(C(=O)Cc1ccccc1)n1cn[n+](CC(=O)OC(C)(C)C)c1.[Br-] | 0 |
CC(C)(C)OC(=O)Cn1ncn(NC(=O)Cc2ccccc2)c1=O | 0 |
O=C(O)Cn1ncn(NC(=O)Cc2ccccc2)c1=S | 0 |
CC(C)(C)OC(=O)Cn1ncn(NC(=O)Cc2ccccc2)c1=S | 0 |
CN(C(=O)Cc1ccccc1)n1cnn(CC(=O)OC(C)(C)C)c1=S | 0 |
CON=C(C(=O)Nc1cncs1)c1csc(=N)[nH]1 | 0 |
CON=C(C(=O)[N-]n1cn[n+](CC(=O)OC(C)(C)C)c1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 | 0 |
CON=C(C(=O)Nc1cncs1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 | 0 |
CON=C(C(=O)OC(=NC1CCCCC1)NC1CCCCC1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 | 0 |
CON=C(C(=O)[N-]n1cn[n+](CC(=O)[O-])c1)c1csc(=N)[nH]1.[Na+] | 0 |
CON=C(C(=O)N(C)n1cnnc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 | 0 |
CON=C(C(=O)N(C(=O)C(=NOC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)n1cnn(CC(=O)OC(C)(C)C)c1=O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 | 0 |
CC=CC(C(=O)OC)N1C(=O)c2ccccc2C1O | 0 |
C=C(C)C(C(=O)OC)N1C(=O)c2ccccc2C1=O | 0 |
Cc1cc(O)c2c(c1)C(=O)C=C(Br)C2=O | 0 |
COc1cc(C)cc2c1C(=O)C(Br)=CC2=O | 0 |
COc1cc(Br)c(OC)c2c(OC)cc(C)cc12 | 0 |
COc1cc(CC(C)N)cc(OC)c1.Cl | 0 |
COc1cc(CC(C)NC(C)=O)cc(OC)c1 | 0 |
COc1cc2c(c(OC)c1)C(C)=NC(C)C2 | 0 |
COc1ccc(OC)c2c(OC)cc(C)cc12 | 0 |
C=C(CN)CO[Si](C)(C)C(C)(C)C | 0 |
CCN(CC)[N+](=O)[N-]OCOC(C)=O | 0 |
O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(S(=O)(=O)c3ccc(N=Nc4cc(S(=O)(=O)O)ccc4O)cc3)cc2)c1.[NaH] | 0 |
C[n+]1ccccc1.O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)O)ccc3O)cc2)cc1)c1cc(S(=O)(=O)O)ccc1O.[Cl-].[NaH] | 1 |
CCCCCOCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
CCCCCCCCCCOCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
CCCCCSCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
c1csc(-c2sc(-c3ccsc3)cc2Cc2ccsc2)c1 | 0 |
Fc1ccc(-c2sc(-c3ccsc3)cc2Cc2ccsc2)cc1 | 0 |
Clc1cccc(-c2sc(-c3ccsc3)cc2Cc2ccsc2)c1 | 0 |
Cl.O=[N+]([O-])c1nccn1CCCNCCCn1ccnc1[N+](=O)[O-] | 0 |
CN(C)CCCNc1c2ccccc2[n+](O)c2ccccc12.Cl.[Cl-] | 0 |
Cc1ncc([N+](=O)[O-])n1CCNCCCCn1ccnc1[N+](=O)[O-].Cl | 0 |
Cc1cc(S(=O)(=O)Nc2n[nH]c(=N)[nH]2)c(Cl)cc1Cl.[NaH] | 0 |
Cc1cc(S(=O)(=O)Nc2n[nH]c(=N)[nH]2)c(S)cc1Cl | 0 |
Cc1cc(S(=O)(=O)Nc2n[nH]c(Nc3ccccc3)n2)c(S)cc1Cl | 1 |
Cc1cc2c(cc1Cl)SSc1cc(Cl)c(C)cc1S(=O)(=O)N=C1NC(=N)NN1C(O)N1NC(=N)NC1=NS2(=O)=O | 0 |
Cc1cc(S(=O)(=O)Nc2n[nH]c(=N)[nH]2)c(SCC(=O)O)cc1Cl | 0 |
CCCCC(Sc1cc(Cl)c(C)cc1S(=O)(=O)Nc1n[nH]c(=N)[nH]1)C(=O)OC | 0 |
COC(=O)CSc1cc(Cl)c(C)cc1S(=O)(=O)Nc1n[nH]c(=N)[nH]1 | 0 |
Cc1cc(S(=O)(=O)Nc2nc(=N)n(C)[nH]2)c(S)cc1Cl | 0 |
Cc1cc(S(=O)(=O)Nc2nncn2-c2ccc(Cl)cc2)c(S)cc1Cl | 0 |
CCCCn1cnnc1NS(=O)(=O)c1cc(C)c(Cl)cc1SCC(=O)O | 0 |
Cc1cc(S(=O)(=O)Nc2cc(=N)[nH][nH]2)c(SCc2nc(N)nc(N(C)C)n2)cc1Cl | 0 |
Cc1cc(S(N)(=O)=O)c(SCc2nc(N)nc(N(C)C)n2)cc1Cl | 0 |
CC1=NN(c2nc(N)nc(CSc3cc(Cl)c(C)cc3S(N)(=O)=O)n2)C(C)(C)C1 | 0 |
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