smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cc(S(=O)(=O)Nc2nnc3cnc4ccccc4n23)c(S)cc1Cl | CM | 1 |
Cc1ccc2nnc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2n1 | CI | 0 |
COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C(N)=O.O=S(=O)(O)O | CI | 0 |
CCOC1(OCC)C2C=CC1C(COS(=O)(=O)c1ccc(C)cc1)C2COS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
O=C1C2C=CC1C1C(=O)OC(=O)C21 | CI | 0 |
COC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1COCC12 | CI | 0 |
NC(=O)NN=C1CC2C3CC4C2C4C13 | CI | 0 |
C1CCCCCC2=C(CCCC1)CSCCCS2 | CI | 0 |
C=C1CCCCCCCCCCC12SCCCS2 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2CC3CCC4CC2CC34)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2CC3CC4CCC2C4C3)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2C3CC4CCC2C4C3)cc1 | CI | 0 |
COCCOCCOCCOc1ccc(C(C#N)N(CCc2ccccc2)C(=O)c2cc(C(=O)N(CCc3ccccc3)C(C#N)c3ccc(OCCOCCOCCOC)cc3)cc(C(=O)N(CCc3ccccc3)C(C#N)c3ccc(OCCOCCOCCOC)cc3)c2)cc1 | CI | 0 |
CC(=NNC(=O)NN=C(C)c1ccccn1)c1ccccn1 | CI | 0 |
O=S1(=O)c2ccccc2N2C(c3ccccc3)=NOC2(c2ccccc2)CC1c1ccc(Br)cc1 | CI | 0 |
c1ccc(C2=NOC3(c4ccccc4)CC(c4cccs4)Sc4ccccc4N23)cc1 | CI | 0 |
CC1CC2(C)ON=C(c3ccccc3)N2c2ccccc2S1 | CI | 0 |
Cc1ccc(S(=O)(=O)OC2=CC(=Nc3onc(C)c3C)c3ccccc3C2=O)cc1 | CI | 0 |
Cc1oncc1N=C1C=C(O)C(=O)c2ccccc21 | CI | 0 |
Cc1cc(N=C2C=C(O)C(=O)c3ccccc32)no1 | CI | 0 |
Cc1nc(C)c(Cc2ccccc2)o1 | CI | 0 |
CN1C(=O)C(c2c[nH]c3ccccc23)N(C)C(=O)C1c1c[nH]c2ccccc12 | CI | 0 |
CC(=O)Oc1ccc(OC(Oc2ccccc2)c2ccccc2)cc1 | CM | 1 |
O=C(Oc1ccc(OC(Oc2ccccc2)c2ccccc2)cc1)c1ccccc1 | CI | 0 |
OC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 | CI | 0 |
COc1cc2c(c(O)c1OC)C(=O)C1CCC(=O)N1C2 | CM | 1 |
COc1ccc2c(c1)C(=O)C1CCC(=O)N1C2c1ccc2c(c1)OCO2 | CI | 0 |
COc1cc2c(c(O)c1OC)C(O)C1CCC(=O)N1C2c1ccc2c(c1)OCO2 | CI | 0 |
O=C1CCC2C(O)c3cc4c(cc3C(c3ccc5c(c3)OCO5)N12)OCO4 | CI | 0 |
CC(C)(O)C1=CC=CCCCCCCCCCC1 | CI | 0 |
O=C(O)c1nc(-c2ccccc2)ncc1-c1nnnn1-c1ccccc1 | CI | 0 |
C(=Cc1nnnn1-c1ccccc1)Nc1ccccc1 | CI | 0 |
C(=CN1CCCCC1)c1nnnn1-c1ccccc1 | CI | 0 |
O=C(O)C1C(C2CCCCC2)OC(C2CCCCC2)OC1C(F)(F)F | CI | 0 |
CC(C)C1ON1C(C)c1ccccc1 | CI | 0 |
Cn1c(=O)c2nc(N=Nn3ccc4ccccc43)[nH]c2n(C)c1=O | CI | 0 |
O=C(Nc1noc(-c2ccccc2)n1)c1ccccc1CNc1noc(-c2ccccc2)n1 | CI | 0 |
CC(=O)OCC1OC(n2c(Br)nc3c2c(=O)n(C)c(=O)n3C)C(OC(C)=O)C1OC(C)=O | CI | 0 |
Cn1c(=O)c2c([nH]c(=N)n2C2OC(CO)C(O)C2O)n(C)c1=O | CI | 0 |
COC(=O)CCC12CCC(O1)c1ccccc12 | CI | 0 |
CC[N+]1(CC)CCN2CCN[Co-4]213([N+](=O)[O-])[O+]=C(C)C=C(C)[OH+]3.[O-][Cl+3]([O-])([O-])O | CI | 0 |
CSC1=Nc2ccccc2-c2nc(-c3ccccc3)cc(-c3ccccc3)c2C1 | CI | 0 |
O=C1CC(C(CC(=O)c2ccccc2)c2ccccc2)C(=O)c2ccccc2N1 | CI | 0 |
COc1ccc(SCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)cc1 | CI | 0 |
O=C(NCCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccc(O)c1O | CI | 0 |
COc1ccc2nc3cc(Cl)ccc3c(NCCNCCCNC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2c1 | CI | 0 |
O=C(NCCCNCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)c1cc(-c2ccccc2)nc2ccccc12 | CI | 0 |
O=C(NCCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccc(OCc2ccccc2)c1OCc1ccccc1 | CI | 0 |
O=C(O)C(Cc1ccccc1)NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 | CI | 0 |
Cc1cc(=O)oc2c(CNC(Cc3ccccc3)C(=O)O)c(O)ccc12 | CI | 0 |
COc1c(-c2cc(C)c(Cl)c(O)n2)c(O)c(OC)c2occc12 | CI | 0 |
COc1ccc(N=Nc2c(-c3c(OC)cc4occc4c3OC)nc(O)c(C#N)c2C)cc1 | CI | 0 |
COc1ccc(C(=NO)c2ccccc2-c2nc3ccccc3c(=O)n2-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1C | CI | 0 |
COc1ccc(C(=NO)c2ccccc2C2=Nc3ccccc3C(NCc3ccccc3)O2)cc1C | CI | 0 |
COc1ccc(C(=NO)c2ccccc2-c2nc3ccccc3c(=O)n2-c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C | CI | 0 |
COc1ccc(C(=NO)c2ccccc2-c2nc3ccccc3c(=O)n2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C | CI | 0 |
COc1ccc(C(=NO)c2ccccc2-c2nc3ccccc3c(=O)n2-c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C | CI | 0 |
CC1(C)COC(c2ccc(C(=O)c3ccc(Cl)cc3)cc2)=N1 | CI | 0 |
CC1(C)COC(c2cccc(C(O)c3ccc(Cl)cc3)c2)=N1 | CI | 0 |
Cn1c(=O)oc2cc(C(O)CN3CCN(Cc4ccccn4)CC3)c(Cl)cc21 | CI | 0 |
Cn1c(=O)oc2cc(C(O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21 | CI | 0 |
Cn1c(=O)oc2cc(C(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c(Cl)cc21 | CI | 0 |
COC(C)(C)C1CCCN1C1=C(C)C(=O)OC1 | CI | 0 |
Br.C(=NNC1=NCCN1)c1cccc2cc3ccncc3nc12 | CI | 0 |
Cc1ccc(C2=Nc3cc(C)c(Cl)cc3S(=O)(=O)NN2)cc1 | CI | 0 |
Cc1cc2c(cc1Cl)S(=O)(=O)OC(c1ccc([N+](=O)[O-])cc1)=N2 | CI | 0 |
COc1ccc2c(c1)OCC1c3cc(NS(=O)(=O)c4ccccc4)cc(OCc4ccccc4)c3OC21 | CM | 1 |
COc1ccc2c(c1)OCC1c3cc(NS(=O)(=O)c4ccccc4)cc(OC)c3OC21 | CI | 0 |
COc1ccc2c(c1)OCC1c3cc(NC(=O)c4ccccc4)c(OC)cc3N(S(=O)(=O)c3ccccc3)C21 | CI | 0 |
O=C(Cc1nccc2c1[nH]c1ccccc12)OC1C#CCSCC#CC=C1 | CI | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(Sc1ccccc1)N1CCOCC1 | CI | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(Sc1ccccc1)N1CCCCC1 | CI | 0 |
O=[N+]([O-])C(=C(NCc1ccccc1)NCc1ccccc1)C(Cl)=C(Cl)Cl | CI | 0 |
CC1C2CC(C(S(=O)(=O)N3CCOCC3)C2=NO)C1(C)C | CI | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCn4ccc(CO)c4CO)cn3C)cn2C)cn1C | CI | 0 |
O=C(c1ccccc1)N1N=C(C(F)(F)F)CC1(O)C(F)(F)F | CI | 0 |
CC(C)c1c(P(=O)(c2ccccc2)c2ccccc2)n(C)c2ccccc12 | CI | 0 |
CC(=O)N1c2ccccc2C2=NN(C)C(=N)SC21 | CI | 0 |
CC(=O)N1c2ccccc2C2=NN=C(N(C)C)SC21 | CI | 0 |
CSc1nc(NC2CCCC2)c2cc[nH]c2n1 | CI | 0 |
COc1cc2c3c(c1)[nH]c(=S)n3C(=O)C(c1ccccc1)S2 | CI | 0 |
COc1cc2c3c(c1)SC(c1ccccc1)C(=O)N3CCN2 | CI | 0 |
COc1cc2c3c(c1)nnn3C(=O)C(c1ccccc1)S2 | CI | 0 |
O=C1c2ccccc2-c2nccc3c2c1nc1ccccc13 | CI | 0 |
CC(C1CCC2(C)C3CCC4C(=CC3=CCC12C)CCC(N(C)C)C4(C)C)N(C)C | CI | 0 |
CCOC(=N)n1c(=O)n(C2=NCCN2)c2ccccc21 | CI | 0 |
CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)OC1(C)OC(=O)c2ccc(C(F)(F)F)cc2O1 | CI | 0 |
Clc1cccc(-c2nc3cccc4c3n2Cc2ncccc2-4)c1 | CI | 0 |
Cc1ccc(CC[PH](=O)CCc2ccc(C)nc2)cn1 | CI | 0 |
O=C1OC2(C(F)(F)F)Oc3ccccc3CN2C12CCCCC2 | CI | 0 |
O=C1Oc2cc3c(c4cccc1c24)OC(c1ccccc1)C(c1ccccc1)C3c1ccc(Cl)cc1 | CI | 0 |
O=C1OC2=CC(=Cc3ccccn3)C(=O)c3cccc1c32 | CI | 0 |
COc1cc2c(cc1OC)C(C1CC1)ON(C)CC2 | CM | 1 |
C=C(c1ccccc1)C1ON(C)CCc2cc(OC)c(OC)cc21 | CI | 0 |
C=CC1ON(Cc2ccccc2)CCc2cc(OC)c(OC)cc21 | CI | 0 |
C=CC1ON(C)CCc2cc(OC)c(OC)cc21 | CI | 0 |
CCOC(=O)C(C#N)=Cc1ccc(SCc2ccco2)c([N+](=O)[O-])c1 | CI | 0 |
S=c1sc2c(s1)SCCS2 | CI | 0 |
Cc1ccc(-c2nc(C)c(C(=O)Nc3ccc(Cl)cc3)s2)cc1 | CI | 0 |
COC(=O)C(NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C1CCCCC1 | CI | 0 |
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