smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1C | 0 |
Cc1cccc(C(C)C)c1NC(=O)CC1Sc2ccccc2NC1=O | 0 |
Cc1cccc(C(C)(C)C)c1NC(=O)CC1Sc2ccccc2NC1=O | 0 |
CCOc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1 | 0 |
CCN(CC)c1ccc(N=Nc2ccc(-c3nc4ccc[n+](C)c4o3)cc2)cc1.[I-] | 0 |
CCN(CC)c1ccc(N=Nc2ccc(-c3nc4cccnc4s3)cc2)cc1 | 0 |
CCN(CC)c1ccc(N=Nc2ccc(-c3nc4ccc[n+](C)c4s3)cc2)cc1.[I-] | 0 |
CCN(CC)c1ccc(N=Nc2ccc(-c3nc4cccn(C)c-4n3)cc2)cc1.I | 0 |
CCOC(=O)C=C1Oc2ccccc2C1(C)O | 0 |
CC12c3ccccc3C(OC=O)(c3ccccc31)C1(C)c3ccccc3C2(OC=O)c2ccccc21 | 0 |
CN(C)Cc1cc(C(=C(C#N)c2ccccc2)c2ccc(O)cc2)ccc1O | 0 |
COc1ccc(C2(O)c3c(ccc(O)c3OC)C2OC)c(OC)c1 | 0 |
COc1cccc(C2(O)c3c(ccc(O)c3OC)C2OC)c1OC | 0 |
Cc1c2ccnc(O)c2cc2c(=O)c3cnccc3[nH]c12 | 0 |
CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccncc4c(=O)c3cc12 | 0 |
CC=C1Oc2ccc(OC)cc2S1(=O)=O | 0 |
O=C(O)c1cc(=O)c2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2o1.[NaH] | 0 |
O=C(CNc1nncs1)NO | 0 |
COc1cc(C=Nc2nncs2)ccc1O | 0 |
COc1cc(C(=O)NO)ccc1O | 0 |
O=C(C=Cc1cccc2ccccc12)c1ccc(Cl)cc1Cl | 0 |
O=C(C=Cc1cccc2ccccc12)c1ccc(Br)cc1 | 0 |
O=C(C=Cc1cccc2ccccc12)c1ccc(F)cc1 | 0 |
O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 | 0 |
CC(=O)C=Cc1cccc(N=S)c1 | 0 |
O=C(C=Cc1ccccc1Cl)c1ccc(Cl)cc1Cl | 0 |
N#Cc1ccccc1C=NO | 0 |
O=C(C=Cc1ccc(Cl)c(Cl)c1)c1cccc2ccccc12 | 0 |
O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccccc1Cl | 0 |
O=C(C=Cc1ccccc1)c1ccc(Cl)cc1Cl | 0 |
O=C(C=Cc1ccccc1Cl)c1ccccc1Cl | 0 |
Cc1ccc(C(=O)C=Cc2ccccc2Cl)cc1 | 0 |
O=C(C=Cc1cccc2ccccc12)c1cccs1 | 0 |
NNC(=O)CNC(=O)c1ccc(Cl)cc1Cl | 0 |
CC1=NC(C(C)C)C(=O)O1 | 0 |
OC1OCC(COc2cc(Cl)c(Cl)cc2Cl)OC1O | 0 |
NC(=S)NN=CC(CO)OC(C=NNC(N)=S)n1cnc2c(N)ncnc21 | 0 |
O=C(CC(=O)Nc1ccccc1O)Nc1ccccc1O | 0 |
Cc1ccc(C(=O)O)cc1NC(=O)c1cc(C=Cc2ccccc2)nc(S)n1 | 0 |
COc1c(NC(=O)CC(C)=O)c([Hg]OC(C)=O)c(OC)c(Cl)c1[Hg]OC(C)=O | 0 |
CC(=O)CC(=O)Nc1c(C)c([Hg]OC(C)=O)c(C)c([Hg]OC(C)=O)c1[Hg]OC(C)=O | 0 |
CC(C)(C)c1ccc(OC2CCO2)cc1 | 0 |
COc1ccc2c(c1OC)C(C=C(c1ccccc1)c1ccccc1)CN(C)C2 | 0 |
Clc1ccc(OC2CCO2)cc1Cl | 0 |
CC(=O)c1ccc(OCC(O)CO)cc1 | 0 |
COc1cc([Hg]OC(C)=O)c(OC)c(NC(=O)CC(C)=O)c1[Hg]OC(C)=O | 0 |
CN1C(=NS(=O)(=O)c2ccc(Cl)cc2)C(=NN=P(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21 | 0 |
CC(=O)c1ccc2c3ccccc3c3cccc4sc1c2c43 | 0 |
C=C1C(=O)C23C(O)CC4C(C)(C)CCCC4(COC(C)=O)C2C(O)CC1C3O | 0 |
CC1CCCC(C(=O)C(=Cc2cccc(Cl)c2)C(=O)C(=O)O)C1 | 0 |
Cc1ccc(NC(=O)OCC(COc2ccc(Cl)cc2Cl)OC(=O)Nc2ccc(C)cc2)cc1 | 0 |
Cc1cccc(Cl)c1NC(N)=S | 0 |
CSc1ccc(OCC2OC2O)cc1 | 0 |
O=C1OCC(C(=O)c2cccc(O)c2)C1=O | 0 |
O=C(CC1OC(O)C(Cl)=C1Cl)c1cccnc1 | 1 |
COC(=O)C(C)Oc1ccc(O)cc1 | 0 |
CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2[N+](=O)[O-])C(C(=O)NCc2ccccc2)=C(C)N1 | 0 |
CC1=C(C(=O)Nc2ccccc2)C(c2ccc(N(C)C)cc2)C(C(=O)Nc2ccccc2)=C(C)N1 | 0 |
O=C(CCc1n[nH]c(=S)o1)Nc1cc(Cl)c(Cl)cc1Cl | 0 |
CCOC(=O)C(C#N)=C(O)C(=Cc1ccccc1Cl)NC(=O)c1ccccc1 | 0 |
CCOC(=O)CC1NC(=O)CS1 | 0 |
CCOC(=O)C(C#N)=C(O)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1 | 0 |
COc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OC)C1C1=CC=COC1 | 0 |
Cc1cccc2ns[s+]c12.[Cl-] | 0 |
O=C(NC1C2CC3CC(C2)CC1C3)C(Cl)=C1Sc2ccccc2NC1=O | 0 |
CC(C)c1ccccc1NC(=O)CCc1n[nH]c(=S)o1 | 0 |
CC(C)c1cccc(C(C)C)c1NC(=O)CCC(=O)NN | 0 |
O=C(CCc1n[nH]c(=S)o1)Nc1cc(Cl)ccc1Cl | 0 |
O=C(CCc1n[nH]c(=S)o1)Nc1ccc(Cl)cc1Cl | 0 |
Cc1cccc(C)c1NC(=O)CCc1n[nH]c(=S)o1 | 0 |
CCc1ccccc1NC(=O)CCc1n[nH]c(=S)o1 | 0 |
Clc1ccc(Cl)c2[s+]snc12.[Cl-] | 0 |
O=C(CCc1n[nH]c(=S)o1)Nc1ccccc1C(F)(F)F | 0 |
Cc1ccc(C)c(NC(=O)CCc2n[nH]c(=S)o2)c1 | 0 |
CCc1cccc(C)c1NC(=O)CCc1n[nH]c(=S)o1 | 0 |
Cc1ccc(NC(=O)CCc2n[nH]c(=S)o2)cc1 | 0 |
S=c1[nH]nc(COc2ccc(Cl)cc2)o1 | 0 |
Cc1cccc(C(C)(C)C)c1NC(=O)CCc1n[nH]c(=S)o1 | 0 |
CCN(CC)c1c(C)nnn1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
Sc1nc(S)nc(Oc2ccc(Cl)c(Cl)c2)n1 | 0 |
CCCCCCN(N)C(=O)CC#N | 0 |
Cc1ccc(S(=O)(=O)NC2CCCCO2)cc1 | 0 |
CC(C)c1ccc(C=Cc2cc(C(=O)NNC(=O)NC3CCCCC3)nc(S)n2)cc1 | 0 |
O=CC1CCCc2ccccc21 | 0 |
CC1(C)CC(=O)CC(=Nc2ccc([N+](=O)[O-])cc2)C1 | 0 |
O=C(NNC(=O)c1cc(C=Cc2cccc([N+](=O)[O-])c2)nc(S)n1)Nc1ccc(Cl)cc1 | 0 |
CCCCNC(=O)NNC(=O)c1cc(C=Cc2cccc([N+](=O)[O-])c2)ncn1 | 0 |
CCOc1ccccc1NC(=O)CCC(=O)OC | 0 |
O=C(C=Cc1ccc(Cl)c(Cl)c1)C1CCC(Cl)CC1 | 0 |
COc1cccc(C=C2N=C(Cl)OC2=O)c1O | 0 |
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(F)(F)F | 0 |
Cc1ccc(NC(=O)C(=O)CC(=O)c2ccccc2)cc1C | 0 |
CC1=C(C(=O)CC(=O)C(=O)Nc2ccc(C)c(C)c2)Sc2ccccc2N1 | 0 |
Cc1ccccc1NC(=O)C(=O)C(C#N)c1ccc(Cl)cc1 | 0 |
Cc1ccc(NC(=O)C(=O)C(C#N)c2ccccc2C)cc1C | 0 |
Cc1ccccc1C(C#N)C(=O)C(=O)Nc1cccc(Cl)c1 | 0 |
O=C(CC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1 | 0 |
Cc1ccccc1NC(=O)C(=O)C(C#N)c1ccccc1C | 0 |
CC1=C(C(=O)CC(=O)C(=O)Nc2ccccc2C)Sc2ccccc2N1 | 0 |
N#CC(C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 | 0 |
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