smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NNC(=S)Nc1ccccc1 | 0 |
CC(C)C(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NNC(=S)Nc1ccccc1 | 0 |
CCn1c(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n[nH]c1=S | 0 |
CC(C)C(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1n[nH]c(=S)n1-c1ccccc1 | 0 |
CCOC(=O)CSc1nnc(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1-c1ccccc1 | 0 |
CCOC(=O)CSc1nnc(C(Sc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C(C)C)n1-c1ccccc1 | 0 |
CCNc1nnc(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)s1 | 0 |
c1ccc(Nc2nnc(CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)s2)cc1 | 0 |
CCn1c(SC(C)C(=O)c2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O | 0 |
Cc1c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1c(-c2coc(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1c(-c2coc(-c3ccc(Cl)cc3)n2)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1c(-c2coc(-c3ccc([N+](=O)[O-])cc3)n2)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1c(C(=O)CSc2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1c(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)c(=O)n(-c2ccccc2)n1C | 0 |
COc1ccc(C2NC3=C(CCCC3)N2)cc1 | 0 |
O=[N+]([O-])c1ccc(C2NC3=C(CCCC3)N2)cc1 | 0 |
O=C(O)CSc1nnc(COc2ccccc2)n1-c1ccccc1 | 0 |
COc1ccccc1OCc1nnc(SCC(=O)O)n1-c1ccccc1 | 0 |
CCOC(=O)C(C)Sc1nnc(COc2ccccc2OC)n1-c1ccccc1 | 0 |
CCOC(=O)C(C)Sc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1 | 0 |
c1ccc2[nH]c(C3=NCCN3)nc2c1 | 0 |
c1ccc2[nH]c(C3=NCCS3)nc2c1 | 0 |
c1ccc2[nH]c(-c3nc4ccccc4o3)nc2c1 | 0 |
c1ccc2[nH]c(-c3nc4ccccc4s3)nc2c1 | 0 |
CCN(CC)C(=S)SCC(=O)Nc1nc2c(s1)CCCC2 | 0 |
O=C(CSC(=S)N1CCCCC1)Nc1nc2c(s1)CCCC2 | 0 |
O=C(CSC(=S)N1CCOCC1)Nc1nc2c(s1)CCCC2 | 0 |
CC(C)N(C(C)C)P(OCCC#N)OC1CC(n2cnc3c(O)ncnc32)OC1COC(=O)NCCCCCCNC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1 | 0 |
C1=c2ccccc2=C2C(=C(c3ccccc3)C(c3ccccc3)=NN2c2ccccc2)S1 | 0 |
COP1(OC)=[S+][Fe-4]23([S+]=P(OC)(OC)[SH+]2)([S+]=P(OC)(OC)[SH+]3)[SH+]1 | 0 |
CCCCCC#COC1CC(C)CCC1C(C)C | 0 |
CC(OC1CC(=O)CC2C(=O)C=CC(=O)C12)c1ccccc1 | 0 |
COc1ccc(CCCN2c3ccccc3Sc3ccccc32)cc1 | 0 |
COC1=CC(=O)c2c(cc3c(c2O)-c2c(OC)cc4cc5c(c(O)c4c2OC(=O)CC(C)(O)C3)C(=O)CC(C)(O)C5)C1=O | 0 |
CC(CCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1)C1CCC2C3CCC4CCCCC4(C)C3CCC12C.N | 1 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O | 1 |
COc1cc(C)cc2c(-c3c(O)cc(O)c4c3CC(C)NC4C)cc(-c3cc(-c4c(O)cc(O)c5c4CC(C)NC5C)c4cc(C)cc(OC)c4c3O)c(O)c12 | 1 |
C=CC(C)(CCC=C(C)CCC=C(C)C)c1cc(O)c(O)c(-c2cc(C(C)(C=C)CCC=C(C)CCC=C(C)C)cc(O)c2O)c1 | 0 |
O=[N+]([O-])c1nccn1CC1OC(n2ccnc2[N+](=O)[O-])C(O)C(O)C1O | 0 |
O=C(CCCn1ccnc1[N+](=O)[O-])NCCn1cncc1[N+](=O)[O-] | 0 |
CCOc1ccc(C(CN2CCOCC2)C(C)=O)cc1OC.Cl | 0 |
[N-]=[N+]=NCC(O)Cn1cnc2c(NC(=O)c3ccccc3)ncnc21 | 0 |
O=C(CC1C(=O)c2ccccc2C1=C1C(=O)c2ccccc2C1=O)c1ccccc1 | 0 |
O=C1Nc2cc(F)ccc2C1=O | 0 |
O=C1CCCCC1C1(O)C(=O)Nc2cc(F)ccc21 | 0 |
O=C1CCCCC1=C1C(=O)Nc2cc(F)ccc21 | 0 |
CCc1c(-c2coc(CCC(C)=Cc3ccccc3)n2)oc(OC)c(C)c1=O | 0 |
CC(NC(=O)C(C#N)=Cc1ccc2[nH]ccc2c1)c1ccccc1 | 0 |
N#CC(=Cc1ccc2[nH]ccc2c1)C(=O)c1ccc(O)c(O)c1 | 0 |
N#CC(=Cc1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1 | 0 |
CC1=Cc2cccc(C)c2C(=O)C1=O | 0 |
CC1=CC(=O)c2c(C=O)c(O)c(O)c(C(C)C)c2C1=O | 0 |
COc1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O | 0 |
COc1c(O)c2c3c(cc(C)cc3c1C(C)C)OC2 | 0 |
CCOC1CC(C)C2C(CC3(C)C4CC(OC(C)=O)C5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CCC23C)O1 | 0 |
CC(=O)OC1CC2C3(C)CC4OC(C)(O)CC(C)C4C3(C)CCC23CC32CCC(OC3OCC(O)C(O)C3O)C(C)(C)C12 | 0 |
CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(OC5OC(CO)C(O)C(O)C5O)C5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CCC23C)O1 | 0 |
NC(CS)C(=O)[OH+][Pt-2](N)(N)[OH+]C(=O)C(N)CS | 0 |
N#CNC(=N)NCc1ccccc1 | 1 |
N#CN=C(NCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 | 0 |
CNC(=NC#N)NCc1ccccc1 | 0 |
CCCCNC(=NC#N)NCc1ccccc1 | 0 |
CNC(=NC#N)N(Cc1ccccc1)Cc1ccccc1 | 0 |
CCCCNC(=NC#N)N(Cc1ccccc1)Cc1ccccc1 | 0 |
CN(C)C(=NC#N)NCc1ccccc1 | 0 |
CCCCN(CCCC)C(=NC#N)NCc1ccccc1 | 0 |
Cl.NC(=O)N=C(NCc1ccccc1)NCc1ccccc1 | 0 |
CN(C)C(=NC#N)N(Cc1ccccc1)Cc1ccccc1 | 0 |
CN(Cc1ccccc1)C(=NC#N)N(C)Cc1ccccc1 | 0 |
Cl.NC(=O)N=C(N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 | 0 |
CCCCN(Cc1ccccc1)C(=NC#N)N(Cc1ccccc1)Cc1ccccc1 | 0 |
CN(Cc1ccccc1)C(=NC#N)N(Cc1ccccc1)Cc1ccccc1 | 0 |
CC(=C1CCCC2(N=NCC2c2ccccc2)C1=O)c1ccccc1 | 0 |
CC(=C1CCCC(=C(C)c2ccccc2)C1=O)c1ccccc1 | 0 |
O=C(C1C(c2ccccc2)N1C(c1ccccc1)c1ccccc1)C1C(c2ccccc2)N1C(c1ccccc1)c1ccccc1 | 0 |
N=C1NS(=O)(=O)NC(=N)C1=Cc1ccc([N+](=O)[O-])o1 | 0 |
O=C1C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N(CCc2ccccc2)S(=O)(=O)N1CCc1ccccc1 | 0 |
O=C1C(=Cc2cccs2)C(=O)N(CCc2ccccc2)S(=O)(=O)N1CCc1ccccc1 | 0 |
NC1=c2nc(-c3ccccc3)c(-c3ccccc3)nc2=NS(=O)(O)=N1 | 0 |
NC1=c2[nH]c(-c3ccccc3)nc2=NS(=O)(O)=N1 | 0 |
CCCCCCCCC(O)c1ccc(C=CC(O)CCCC(=O)O)s1.[LiH] | 0 |
COc1cc(-c2cccs2)sc1-c1cccs1 | 0 |
COc1ccc(CC#CC=CC(=O)NCC(C)C)cc1 | 0 |
C=Cc1c(-c2ccccc2)cnc2[nH]c3ccccc3c12 | 0 |
CCOC(=O)c1cc2c(OCc3ccccc3)c(OC)cc3c2c(n1)N(c1ccc(OC)cc1)C(C)C3 | 0 |
CCOC(=O)C1CSCC(C(=O)OC)N1 | 0 |
O=C1C(Cl)C2c3cc4ccccc4nc3Oc3ccccc3N12 | 0 |
CC1(C)C(=O)C(C)(C)C1=S | 0 |
CCCC(C(=O)OC)C1N=C(NC#N)N(Cc2ccccc2)C1=O | 0 |
CC1OC(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1I | 0 |
COC(=O)C(=CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC)N=C(c1ccccc1)c1ccccc1 | 0 |
Nc1ncnc2c1ncn2C1CC(CO)C(CO)C1 | 0 |
Nc1nc(O)c2ncn(C3CC(CO)C(CO)C3)c2n1 | 0 |
O=c1ccn(C2CC(CO)C(CO)C2)c(=O)[nH]1 | 0 |
N=c1ccn(C2CC(CO)C(CO)C2)c(=O)[nH]1 | 0 |
CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2cc(I)c(=O)[nH]c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2cc([N+](=O)[O-])c(=O)[nH]c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
Cc1nc2c(=O)[nH]c(=O)n(C)c2nc1O.c1ccncc1 | 0 |
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