smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1=NN(c2nc(N)nc(C(C)Sc3cc(Cl)c(C)cc3S(N)(=O)=O)n2)C(C)(C)C1 | 0 |
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N(C)C)n2)c(S)cc1Cl | 1 |
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N(C)C)n2)c(SCC(=O)O)cc1Cl | 0 |
CCC(Sc1cc(Cl)c(C)cc1S(=O)(=O)Nc1nc(N)nc(N(C)C)n1)C(=O)O | 0 |
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N(C)C)n2)c(SC(C(=O)O)c2ccccc2)cc1Cl | 0 |
CC1=NN(c2nc(N)nc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)C(C)(C)C1 | 1 |
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3N=CCC3C)n2)c(S)cc1Cl | 1 |
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3N=CCC3C)n2)c(SCC(=O)O)cc1Cl | 0 |
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3CCOCC3)n2)c(SCC(=O)O)cc1Cl | 0 |
Cc1cc2c(cc1Cl)SC(NN(C)C)=NS2(=O)=O | 0 |
CNNC1=NS(=O)(=O)c2cc(C)c(Cl)cc2S1 | 0 |
CNNC1=NS(=O)(=O)c2cc(C(=O)OC)c(Cl)cc2S1 | 0 |
CNNC1=NS(=O)(=O)c2cc(C#N)c(Cl)cc2S1 | 0 |
Cc1cc2c(cc1Cl)SC(NNc1ccc([N+](=O)[O-])cc1)=NS2(=O)=O | 0 |
Cc1cc2c(cc1Cl)SC(NNC1=NCCN1)=NS2(=O)=O | 0 |
Cc1cc2c(cc1Cl)SC(NNC(=O)c1ccco1)=NS2(=O)=O | 0 |
Cc1cc2c(cc1Cl)SC(NNC(=O)c1ccncc1)=NS2(=O)=O | 0 |
Cc1cc2c(cc1Cl)SC(NNC(=O)c1ccccc1)=NS2(=O)=O | 0 |
CSC1=NS(=O)(=O)c2cc(C(=O)NN(C)C(=O)c3cc4c(cc3Cl)SC(SC)=NS4(=O)=O)c(Cl)cc2S1 | 0 |
CN(C)NC1=NS(=O)(=O)c2cc3c(=O)n(C)[nH]c3cc2S1 | 0 |
CN(C)NC1=NS(=O)(=O)c2cc3c(cc2S1)N(N(C)C)C(=O)c1cc2c(cc1N(N(C)C)C3=O)SC(NN(C)C)=NS2(=O)=O | 0 |
CNNC(=NS(=O)(=O)c1cc(C#N)c(NNC)cc1S)NNC | 0 |
Cc1cc(S(=O)(=O)N=C(NN)NCC(=O)NN)c(S)cc1Cl | 0 |
CC(C)Cn1cnnc1NS(=O)(=O)c1cc(C(=O)NN)c(Cl)cc1S | 0 |
Br.CN(C)c1nc(=NCc2ccccc2)ss1 | 0 |
Br.CN(C)c1nc(=NCc2ccccn2)ss1 | 0 |
Br.CN(C)c1nc(=NCc2cccs2)ss1 | 0 |
Br.CN(C)c1nc(=NCc2cccnc2)ss1 | 0 |
Br.CN(C)c1nc(=NCc2ccncc2)ss1 | 0 |
Br.COc1cc(CN=c2nc(N(C)C)ss2)cc(OC)c1OC | 0 |
CC1C(=O)OC2CC1(C)C1C(=O)C3(O)OC14C(O)(CCC1C3C(O)C=C3CC=CC(=O)C31C)C(=O)OC24C | 0 |
CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O)(CCC1C4CC2OC24CC=CC(=O)C14C)C(=O)OC35C | 0 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)CC4)OC(C)C(C)C3O | 1 |
CC1CC(O)c2ccccc2O1 | 0 |
Cn1c(=O)c2nc(Nc3ccccc3)[nH]c2n(C)c1=O | 0 |
COc1ccccc1Nc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1 | 0 |
COc1cccc(Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1 | 0 |
COc1ccc(Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1 | 0 |
Cn1c(=O)c2nc(Nc3cccc(Cl)c3)[nH]c2n(C)c1=O | 0 |
CN1CCO[Ge]2(OCC1)OC(=O)C(c1ccccc1)(c1ccccc1)O2 | 0 |
CCOC(=O)CSc1[nH]c(NC(=S)Nc2ccccc2)c(C(N)=O)c1C(N)=O | 0 |
CCSc1[nH]c(NC(=S)NC(=O)c2ccccc2Cl)c(C(N)=O)c1C(N)=O | 0 |
CCSc1[nH]c(N=C(NC(=O)c2ccccc2)NC(C)C)c(C(N)=O)c1C(N)=O | 0 |
CCSc1[nH]c(Nc2nc(-c3ccccc3)n(-c3ccccc3)n2)c(C(N)=O)c1C(N)=O | 0 |
COC(=O)CSc1nc2[nH]c(SC)c(C(N)=O)c2c(=O)n1-c1ccccc1 | 0 |
CCOC(=O)CSc1[nH]c2nc(C)nc(Cl)c2c1C#N | 0 |
COC(=O)CSc1[nH]c2nc(C)nc(Nc3ccccc3)c2c1C#N | 0 |
CC(=O)OC1C(CN2CCOC2=O)OC(n2cc(C)c(=O)[nH]c2=O)C1OC(C)=O | 0 |
CC(=O)OC1C(CN2CCOC2=O)OC(n2ccc(=O)[nH]c2=O)C1OC(C)=O | 0 |
CCOC(=O)c1ccc(C(=O)OCC)n1-c1cc2cc(c1)CSCc1cc(cc(-n3c(C(=O)OCC)ccc3C(=O)OCC)c1)CSC2 | 0 |
CC1=C2CN(C(=O)OCC(C)C)CCC2C2=C(C(=O)c3ccccc3C2=O)C1C | 0 |
CCOC(=O)N1CCC2C(=C(C)C(C)C3=C2C(=O)c2ccccc2C3=O)C1 | 0 |
COc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3S2)cc1 | 0 |
CCCC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21 | 0 |
CCC(=O)OC1=C(c2ccccc2)Sc2ccc(Cl)cc2-n2cccc21 | 0 |
COc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccc(Cl)cc3S2)cc1 | 0 |
COc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3cc(Cl)ccc3S2)cc1 | 0 |
COc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3cc(C(F)(F)F)ccc3S2)cc1 | 0 |
CCC1(c2ccccc2)Sc2ccccc2-n2cccc2C1=O | 1 |
COc1ccc(C(=O)C=Cc2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1OC | 0 |
COc1ccc(C(=O)C=Cc2ccc(OCC(=N)N)cc2)cc1OC.Cl | 0 |
CN(C)CCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1Cl | 0 |
CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1Cl)C(=O)N1CCN(CCO)CC1 | 0 |
CC(C)(Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1)C(=O)N1CCN(c2ccccc2)CC1 | 0 |
Cl.NC1c2c(Br)sc(Br)c2C(=O)C1O | 0 |
O=C(OCc1ccccc1)C1(N2CN(C3(C(=O)OCc4ccccc4)CCCC3)CN(C3(C(=O)OCc4ccccc4)CCCC3)C2)CCCC1 | 0 |
CCCCCCN(CCCCCC)C(=S)NP(=O)(OCC)OCC | 0 |
CCOC(=O)c1sc2nc(-c3ccccc3)nn2c1CBr | 0 |
CCOc1ccc(-c2nc(-c3oc4ccccc4c(=O)c3OC(C)=O)cs2)cc1 | 0 |
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)C1OCC(C)(O)C1O3 | 0 |
C#CC(C)(C)Oc1cc(OC)c2c(=O)c3ccccc3n(C)c2c1 | 0 |
C=C(C)C1Cc2c(cc3c(c2O)c(=O)c2ccccc2n3C)O1 | 0 |
COc1cc(OC)c2c(c1)OC(c1ccccc1)CC2=O | 0 |
N#Cc1ccc(N=C(NCC(=O)O)Nc2cccc3ccccc23)cc1 | 0 |
CC(C)(C)[Si](C)(C)Oc1cc(CO)cc2c1cc(=N)o[n+]2[O-] | 0 |
c1ccc(COCC2OC(c3ccccc3)CC(OCc3ccccc3)C2OCc2ccccc2)cc1 | 0 |
CC1OC(c2ccc3c(OCc4ccccc4)cccc3c2O)CC(OCc2ccccc2)C1OCc1ccccc1 | 0 |
CC1OC(c2ccccc2)=CC(OCc2ccccc2)C1OCc1ccccc1 | 0 |
C1=C(c2ccccc2)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 | 0 |
N#Cc1ccc(N=C(NCC(=O)O)Nc2ccc3ccccc3c2)cc1 | 0 |
COc1cc(C=NNc2nnc3c4ccccc4c4ncccc4c3n2)cc(OC)c1OC | 0 |
O=[N+]([O-])c1ccc(C=NNc2nnc3c4ccccc4c4ncccc4c3n2)o1 | 0 |
Clc1ccc(C=NNc2nnc3c4ccccc4c4ncccc4c3n2)cc1 | 0 |
C=CCc1c(O)c2nsnc2c2nsnc12 | 0 |
CN1CCN(c2cc3nsnc3c3nsnc23)CC1 | 0 |
Cn1c2ccc(Cl)cc2c2ccc3c(c21)C(=O)C=CC3=O | 0 |
Cc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O | 0 |
CCCn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(-c3cccc([N+](=O)[O-])c3)c21 | 0 |
Cc1ccc2c3ccc4c(c3n(C)c2c1)C(=O)C=CC4=O | 0 |
Cn1c2ccccc2c2c(-c3ccccc3)cc3c(c21)C(=O)C=CC3=O | 0 |
COC(=O)c1c2c(c3c(c1C(=O)OC)c1ccccc1n3C)C(=O)C=CC2=O | 0 |
COc1cccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCCC4C3C2=O)c1 | 0 |
COc1cccc(N2C(=O)C3CC(CC(C)(C)C)c4c([nH]c5ccccc45)C3C2=O)c1 | 0 |
COc1cccc(N2C(=O)C3c4[nH]c5ccccc5c4C4c5ccccc5CCC4C3C2=O)c1 | 0 |
C=C1OC(=O)C2(C(C=CC)C=CC(=O)C2O)C1O | 0 |
COC(=O)C(=O)c1c2ccccc2n2ccc3c4ccccc4[nH]c3c12 | 0 |
O=Cc1c2ccccc2n2ccc3c4ccccc4[nH]c3c12 | 0 |
c1ccc2c(c1)ccn2CCc1c[nH]c2ccccc12 | 0 |
c1ccc2c(c1)cc1c3[nH]c4ccccc4c3ccn21 | 0 |
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