smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)NC1CCCCC1C(=O)OCc1ccccc1 | CI | 0 |
COC(=O)C1CC1NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 | CI | 0 |
CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)NC(=O)OCc2ccccc2)CCNC1=O | CI | 0 |
CC(OC(C)(C)C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(N)CCCCNC(=O)OC(C)(C)C)C(C)OC(C)(C)C)C(=O)NC(COC(C)(C)C)C(=O)NC(CSC(C)(C)C)C(=O)OC(C)(C)C | CM | 1 |
NC(=O)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)C(=O)O | CI | 0 |
CC(OC(C)(C)C)C1NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C2(CCCC2)NC(=O)C(Cc2ccccc2)NC1=O | CI | 0 |
COC(=O)C1(NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(C)OC(C)(C)C)CCCC1 | CI | 0 |
CC(OC(C)(C)C)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1ccccc1)C(=O)NC1CCCC1C(=O)OCc1ccccc1 | CI | 0 |
CC(OC(C)(C)C)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC1CCCC1C(=O)OCc1ccccc1 | CI | 0 |
CC(OC(C)(C)C)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O | CI | 0 |
CC(C)NCC(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1-c1ccccc1.Cl | CI | 0 |
c1n[nH]cc1C12C3C4C5C3C1C5C42 | CI | 0 |
c1cnn(C23C4C5C6C4C2C6C53)c1 | CI | 0 |
c1nncn1C12C3C4C5C3C1C5C42 | CI | 0 |
c1ncn(C23C4C5C6C4C2C6C53)n1 | CI | 0 |
c1ncc(C23C4C5C6C4C2C6C53)[nH]1 | CI | 0 |
c1c[nH]c(C23C4C5C6C4C2C6C53)n1 | CI | 0 |
c1cn(C23C4C5C6C4C2C6C53)cn1 | CI | 0 |
COc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CC1c3cc(O)c(OCc4ccccc4)cc3OC21 | CI | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C1OCC2CC(C1OC(C)=O)N(Cc1ccccc1)O2 | CI | 0 |
CC(=O)N(C)SCC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cn(C=O)c2ccccc12)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CSN(C)C(C)=O)C(=O)NO)C(C)OCc1ccccc1 | CI | 0 |
CC(OCc1ccccc1)C(NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2cn(C=O)c3ccccc23)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)NC(C(C)OCc2ccccc2)C(=O)N1)C(N)=O | CI | 0 |
CC(=O)O.CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1 | CI | 0 |
CC(=O)N(C)SCC(NC(=O)C(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cn(C=O)c2ccccc12)C(=O)NC(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C(=O)NC(CSN(C)C(C)=O)C(=O)NC(C(N)=O)C(C)O)C(C)O | CI | 0 |
CC(O)C(NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2cn(C=O)c3ccccc23)C(=O)NC(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NC(C(C)O)C(=O)N1)C(N)=O | CI | 0 |
CC(OC(C)(C)C)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N(C)C1(C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)CCCC1 | CI | 0 |
CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1(C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)CCCC1 | CI | 0 |
CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
CC(C)(C)OC(=O)NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CI | 0 |
O=C(NC1C(=O)NC(CCc2ccccc2)NC1=O)OCc1ccccc1 | CI | 0 |
[Cl-].c1ccc(COc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1 | CI | 0 |
CC(=O)N1C(=O)c2cc3ccccc3cc21 | CI | 0 |
CC(C)OC(=O)C(NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)C1C(C)(C)CCC1(C)C | CI | 0 |
CC(C)(C)OC(=O)NC1CCN(C2CCCCC2)C1=O | CI | 0 |
CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NCC(N)=O | CI | 0 |
CC(C)(C)OC(=O)NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC1C(=O)NCC(N)=O | CI | 0 |
CC(C)(C)OC(=O)NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC1C(=O)NCC(N)=O | CM | 1 |
NC(=O)CNC(=O)C1CCCN1C(=O)C1CCCCNOC(=O)CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N1 | CI | 0 |
CC(C)CC1NC(=O)CCC(NC(=O)C(Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)NC1=O | CI | 0 |
CCCC1(CCC)c2cc(C=NO)ccc2-c2ccc(-c3ccc(C(C)(C)C)cc3)cc21 | CI | 0 |
CC1(CC2=C(Br)CCCC2)C(=O)CC=C1O | CI | 0 |
c1ccc2c(c1)c1c(n2CCOCCCN2CCCCC2)CCCC1 | CI | 0 |
c1ccc2c(c1)c1c(n2CCOCCN2CCOCC2)CCCC1 | CI | 0 |
CCN(c1cccc(NC(=S)Nc2ccccc2N(CC)c2cc(-c3ccccc3)no2)c1)c1cc(-c2ccccc2)no1 | CI | 0 |
CCn1nc(-c2ccccc2)c2c1N(C)c1ccccc1-n1c(-c3ccccc3)nnc1-2 | CI | 0 |
CCN1c2ccccc2-n2c(C)nnc2-c2c(-c3ccccc3)n[nH]c21 | CI | 0 |
CSC1=Nc2ccccc2N(C)c2c1c(-c1ccccc1)nn2C | CI | 0 |
CCN1c2ccccc2NC(=S)c2c(-c3ccccc3)n[nH]c21 | CI | 0 |
CCC1(CC)OC(C(O)CCc2ccccc2O)C(C(O)CCc2ccccc2O)O1 | CI | 0 |
CC1CCC(C(C)C)C(OC(=O)C=C2C3C=CC(O3)C2C(=O)OC2CC(C)CCC2C(C)C)C1 | CI | 0 |
COc1cc2c(c3c1C(O)C(C)C(C)O3)C=CC(C)(C)O2 | CI | 0 |
S=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1 | CI | 0 |
Cc1nnc2n1-c1ccccc1-c1[nH]c3ccccc3c1C2 | CI | 0 |
CN(C)c1cccc2c1C(=O)C=CC21c2ccc(N(C)C)c3c(N(C)C)ccc(c23)C(c2ccccc2)C1c1ccccc1 | CI | 0 |
CN(C)c1cccc2c1C(=O)C=CC21CCc2ccc(N(C)C)c3c(N(C)C)ccc1c23 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2CC(C)OC3=C2CCCCCC3)cc1 | CI | 0 |
C=CCOC(=O)NC1C(OC(C)C(NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
N#Cc1cccc(Nc2ccccc2SSc2ccccc2Nc2cccc(C#N)c2)c1 | CM | 1 |
CCCN(CCC)C(=O)c1c(N2CCN(C)CC2)c2cccnc2n2c(C)cnc12 | CI | 0 |
CCCN(CCC)C(=O)c1c(Cl)c2cccnc2n2c(C)cnc12 | CI | 0 |
O=[n+]1onc(-c2ccccc2)[c-]1-c1no[n+]([O-])c1-[c-]1c(-c2ccccc2)no[n+]1=O | CI | 0 |
O=C1c2cscc2C(=O)c2c(OCc3ccccc3)ccc(OCc3ccccc3)c21 | CI | 0 |
COC(=O)C1(C(=O)OC)CC(=O)c2c(OC(=O)c3cccc(OC)c3C#N)ccc(OC(=O)c3cccc(OC)c3C#N)c2C1 | CI | 0 |
COc1cccc(C(=O)Oc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)c1C#N | CI | 0 |
CCC1=CCC23C(=O)C=CC(=O)C2(C1)C(=O)c1cccc(OC)c1C3=O | CI | 0 |
N#CC(c1cc2c(cc1Br)OCO2)N1CCOCC1 | CI | 0 |
CC1=C(C(=O)O)CCC2(C)C3=C(CCC12)C(=O)C(C(C)C)=CC3=O | CI | 0 |
OCC1CC(c2nnn[nH]2)C(O)C1O | CI | 0 |
CC1(C)OC2C(C#N)CC(COC(=O)c3ccccc3)C2O1 | CI | 0 |
Cc1cc(=O)n2nc(SCc3ccccc3)sc2n1 | CI | 0 |
CN(c1cn(C2CCC(CO)O2)c(=O)[nH]c1=O)C1CCCCC1 | CI | 0 |
Cc1ccc(C(=O)OCC2CCC(n3cc(N(C)C4CCCCC4)c(=O)[nH]c3=O)O2)cc1 | CI | 0 |
N#Cc1ccc(C2NN=CC23C(=O)c2ccccc2OC3c2ccccc2)cc1 | CI | 0 |
CCOC1NC(N=Cc2ccc(OC)cc2)=C(C#N)C1C#N | CI | 0 |
O=c1c2cc([N+](=O)[O-])ccc2n2n1Cc1ccccc1CC2 | CI | 0 |
O=c1[nH]n(CCc2ccccc2CCl)c2ccc([N+](=O)[O-])cc12 | CI | 0 |
CCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)n2c(cc3c(Cl)cccc32)c1O | CI | 0 |
COC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(C)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
CC1OC2(CC(OCc3ccccc3)C1OCc1ccccc1)OCCO2 | CI | 0 |
CC(CCOc1c2ccoc2cc2oc(=O)ccc12)C1=CC(=O)C(C)(C)O1 | CI | 0 |
O=C(OC1C2OC(=O)c3cc(O)c(O)c(O)c3Oc3cc4c(c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OCC3OC(O)C(OC(=O)c5cc(O)c(O)c(O)c5Oc5cc6c(c(O)c5O)-c5c(cc(O)c(O)c5O)C(=O)OC1C(COC6=O)OC2O)C(OC(=O)c1cc(O)c(O)c(O)c1)C3OC4=O)c1cc(O)c(O)c(O)c1 | CM | 1 |
COC(=O)CC1(O)C(C=Cc2ccccc2)C(C(=O)OC)C(=O)C(C(=O)OC)C1C(=O)OC | CI | 0 |
COC(=O)C1=C(O)C(C(=O)OC)C2(O)C(C(=O)OC)C1CC(c1ccccc1)C2C(=O)OC | CI | 0 |
O=C(O)c1cc(O)nc(O)c1N=Nc1ccc(C=Cc2ccc(N=Nc3c(C(=O)O)cc(O)nc3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | CI | 0 |
C=C1C(=O)OC2C1CC(=O)C(C)=CCCC1(C)OC21 | CI | 0 |
CC1=CCCC2(C)OC2C2OC(=O)C(C)C2CC1O | CI | 0 |
C=C1C(=O)OC2C1CC(O)C1(C)OC1CCC1(C)OC21 | CI | 0 |
NC(CCCCCP(=O)(c1ccccc1)C1C=CC=CC1)C(=O)O | CI | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)(c1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)C(F)(F)F | CI | 0 |
CCC1(COC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)COC1 | CI | 0 |
CCOC(=O)C(NC(=O)Nc1ccccc1)(Nc1cccc(Cl)c1)C(F)(F)F | CI | 0 |
Cc1ccccc1NC(=O)NC(Oc1ccccc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CC1CN=C(N(C(=O)Nc2ccccc2)C2CCCCC2)S1 | CI | 0 |
CC1CN=C(NCc2ccccc2)S1 | CI | 0 |
CCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCCCC2)O1 | CI | 0 |
O=C(NC(OCc1ccccc1)(C(F)(F)F)C(F)(F)F)OCc1ccccc1 | CI | 0 |
O=C(NC(Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F)OCc1ccccc1 | CI | 0 |
CC(c1ccccn1)=[N+]1[N-]C(N)=[S+][AlH3-]12[OH+]B(c1ccccc1)[OH+]2 | CI | 0 |
CC(c1cccs1)=[N+]1[N-]C(N)=[S+][AlH3-]12[OH+]B(c1ccccc1)[OH+]2 | CI | 0 |
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