smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1cc2c3c(c1OC)-c1ccccc1C(C(O)c1ccccc1)C3N(C)CC2.Cl | CI | 0 |
COC(=O)C1=C2CCC(=O)C2(C)C(OC(C)=O)C=CC1 | CI | 0 |
COC(=O)C1=C2CCC(=O)C2(C)CC(C)=C(C)C1 | CI | 0 |
N#CC1(Cc2ccccc2[N+](=O)[O-])c2ccccc2C2C(N1C(=O)c1ccccc1)C2(Cl)Cl | CI | 0 |
COc1cc(Br)c(CC2(C#N)c3ccccc3C3C(N2C(=O)c2ccccc2)C3(Cl)Cl)cc1OC | CI | 0 |
CC(=O)Oc1c2c(c(OC(C)=O)c3c1C(=O)c1ccccc1C3=O)CCC(C(C)O)=C2 | CI | 0 |
CCOc1c2c(cc3c1C(=O)c1c(OC)cccc1C3=O)C=C(OC)CC2 | CI | 0 |
O=c1c2ccccc2c(=O)n2n1CC=CC2 | CI | 0 |
CC(=O)C1=C(C)Cn2c(=O)c3ccccc3c(=O)n2C1 | CI | 0 |
Cn1cccc1C=Cc1cc(Br)c(C=Cc2cccn2C)cc1Br | CI | 0 |
CCCCCCCCCCn1cccc1C=Cc1ccc(C=Cc2cccn2CCCCCCCCCC)cc1 | CI | 0 |
CC(=O)OC1(C)C(=O)OC1(C)C(C)=O | CI | 0 |
CC1C(=O)OC1C(O)CO | CI | 0 |
CCOC1C2c3cc(OC)c(OC)cc3CC(C#N)(c3ccccc32)N1C(=O)c1ccccc1 | CI | 0 |
COc1cc2c(cc1OC)C1c3ccccc3C(C#N)(C2)N(C(=O)c2ccccc2)C1O | CI | 0 |
CCOC(=O)c1cc2c3c(c(O)c(OC)c2s1)N(C(=O)c1cc2c4c(c(OC)c(OC)c2s1)N(C(=O)OC(C)(C)C(Cl)(Cl)Cl)CC4)CC3 | CI | 0 |
CCOC(=O)c1cc2c3c(c(O)c(OC)c2s1)N(C(=O)c1cc2c4c(c(O)c(OC)c2s1)N(C(C)=O)CC4)CC3 | CI | 0 |
COc1c2c3c(c(OC)c1OC)-c1ccc(O)cc1C3=NCC2 | CI | 0 |
COc1ccc2c(c1OC)C1=NCCc3c(OC)c(OC)c(OC)c-2c31 | CI | 0 |
Cc1cc2c(c3nocc13)C(=O)c1ccccc1C2=O | CI | 0 |
O=C1c2ccccc2C(=O)c2c1ccc1conc21 | CI | 0 |
N=C1NC(=N)C(=Cc2ccccc2[N+](=O)[O-])C(=O)N1 | CI | 0 |
CCOc1ccc(C=C2C(=N)NC(=N)NC2=O)cc1OCC | CI | 0 |
COc1cc(-c2nccc3cc(OC)c(OC)cc23)ccc1O.Cl | CI | 0 |
CCC(C)N(CCN)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1.Cl | CI | 0 |
COc1ccc(Br)c(C(=O)N2CCc3ccccc32)c1N | CI | 0 |
COc1cccc(C(=O)N2CCc3ccccc32)c1OC | CI | 0 |
Cc1cc(C)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1 | CI | 0 |
c1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1 | CI | 0 |
O=C1CCCCC1=O | CI | 0 |
CN(C)CC1CCC(CN(C)C)C(=O)C1=O.Cl | CI | 0 |
Cl.OCC1OC(n2cnc(C3=NCCCN3)n2)C(O)C1O | CI | 0 |
Cl.OCC1OC(n2cnc(C3=NCC(O)CN3)n2)C(O)C1O | CI | 0 |
CCNC1C2(CCCCC2)NC(=O)C12CCCCC2 | CI | 0 |
O=C1NC2(CCCCC2)C(OCCO)C12CCCCC2 | CI | 0 |
Cc1[nH]c2ccccc2c1CCC(=NNc1ccccc1)c1ccccc1 | CI | 0 |
Cc1c(CCC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c2ccccc2n1C | CI | 0 |
Oc1nc2c(c3ccccc13)CCc1ccccc1-2 | CI | 0 |
COc1ccc2c3c(nc(O)c2c1C(=O)O)-c1ccccc1CC3 | CI | 0 |
CCOC(=O)c1ccc(N2C(=O)Cc3ccccc3C2=O)cc1 | CI | 0 |
COC(=O)c1ccccc1N1C(=O)Cc2ccccc2C1=O | CI | 0 |
CC(=O)OC1C(OC(C)=O)C2(C)C(C(OC(C)=O)C3C2C(C)C=C2OC(=O)C(C)(O)C23C)C2C(O)C(=O)C3CC4OC4C(OC(C)=O)C3(C)C12 | CI | 0 |
CC(=O)OC1C(OC(C)=O)C2(C)C(C(O)C3C2C(C)C=C2OC(=O)C(C)(O)C23C)C2C(O)C(=O)C3CC4OC4C(OC(C)=O)C3(C)C12 | CI | 0 |
CN1Cc2ccccc2C2(COc3ccccc3C2=O)C1 | CI | 0 |
CN1Cc2ccccc2C2(COc3ccc(C=O)cc3C2=O)C1 | CI | 0 |
CCSC1(C)C(=O)c2ccccc2C(=O)C1(C)O | CI | 0 |
CC(C)(C)C(=O)C1CC(=O)c2ccccc2C1=O | CI | 0 |
COc1ccc(C=CCN(C)CCc2ccccc2)cc1OC | CI | 0 |
N#CC(C=Cc1ccccc1)NCCc1ccccc1 | CI | 0 |
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cncnc1 | CI | 0 |
Clc1ccc(C(c2ccc(Cl)cc2)c2cncnc2)cc1 | CI | 0 |
NC1CCCCC1.O=C(O)C1(P(=O)(O)O)CC1 | CI | 0 |
NC1CCCCC1.O=P(O)(O)C1(P(=O)(O)O)CC1 | CI | 0 |
O=C(C=Nc1ccccc1S)c1ccco1 | CI | 0 |
O=C(C=Nc1ccccc1C(=O)O)c1ccco1 | CI | 0 |
CC(=O)OC1CCC2(C)C(CCC3(C)C4Cc5cc(O)cc(C)c5OC4(C)CCC32)C1(C)C | CI | 0 |
Cc1cc(O)cc2c1OC1(C)CCC3C(C)(CCC4C(C)(C)C(O)CCC43C)C1C2 | CI | 0 |
CC1C(=O)C(C)C(c2cccs2)N(N=O)C1c1cccs1 | CI | 0 |
CC1C(=O)CC(c2cccs2)N(N=O)C1c1cccs1 | CI | 0 |
COc1ccc(C2C3CCCC(C3=O)C(c3ccc(OC)cc3)N2N=O)cc1 | CI | 0 |
O=NN1C(c2ccccc2)C2CCCC(C2=O)C1c1ccccc1 | CI | 0 |
COC1=C(C)C2CC(=O)OC3CC4C(C)CC(O)C(=O)C4(C)C(C1=O)C32C | CI | 0 |
COC1=C(C)C2CC(=O)OC3CC4C(C)CC(OC(C)=O)C(=O)C4(C)C(C1=O)C32C | CI | 0 |
CCOC(=O)N1CCC(=O)CC1CC=CP1(=O)OC(c2ccccc2)C(C)N1C(C)C | CI | 0 |
CCCC[Sn](CCCC)(CCCC)CN1CCC(=O)CC1CC=CP1(=O)OC(c2ccccc2)C(C)N1C(C)C | CI | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1NCCc3cc(OC)c(cc31)Oc1c(O)c(OC)cc3c1CCN(C)C3C2 | CI | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1CCN(C)C3C2 | CI | 0 |
COc1cc(O)c2cc1Oc1ccc(cc1)CC1=NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1C(C2)N(C)CC3 | CI | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1C(C2)N(C)CC3 | CI | 0 |
CC(=O)N1C(C(=O)O)CSC1c1ccncc1 | CI | 0 |
O=C(O)C1CSC(c2ccncc2)N1 | CI | 0 |
COc1ccc(CC23CCC(=O)N2CCc2cc(OC)c(O)cc23)cc1O | CI | 0 |
COc1cc2c(cc1O)C1(Cc3ccc(OC)c(OC)c3)CCC(=O)N1CC2 | CI | 0 |
Oc1nc(C2CCCCC2)nc2cc(Cl)ccc12 | CI | 0 |
Oc1nc(C2CCCCC2)nc2ccc(Cl)cc12 | CI | 0 |
CCOC(=O)C(C(=O)OCC)=C1C=C(c2ccccc2)c2ccccc21 | CI | 0 |
O=C(O)C(O)=C1C=C(c2ccccc2)c2ccccc21 | CI | 0 |
N#CC1(C2CC(=O)N(c3ccccc3)C2=O)CCCCC1=O | CI | 0 |
COc1ccc(N2C(=O)CC(C3CC(C(C)(C)C)CCC3=O)C2=O)cc1 | CI | 0 |
O=C1C(=O)N(C(=O)c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc21 | CI | 0 |
O=C1C(=O)N(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21 | CI | 0 |
O=C1C2c3[nH]c4ccccc4c3C3CCCCCCCCCCC3C2C(=O)N1c1ccccc1 | CI | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCCCCCCCCCC4C3C2=O)cc1 | CI | 0 |
O=C1C2c3[nH]c4ccccc4c3C3CCCCCCC3C2C(=O)N1c1ccccc1 | CI | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCCCCCC4C3C2=O)cc1 | CI | 0 |
O=C1C2c3[nH]c4ccccc4c3C3CCCC3C2C(=O)N1c1ccccc1 | CI | 0 |
COc1cccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCCC4C3C2=O)c1 | CI | 0 |
CC1=C2C(=CC(C)(CO)C2O)C(=O)C(C)(O)C12CC2 | CI | 0 |
CC1=C2C(=CC(C)(C)C2O)C(=O)C(C)(O)C12CC2 | CI | 0 |
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC(C)(O)CC3O | CI | 0 |
Cc1c2c(cc3c1C(=O)C(O)=C(C(C)CO)C3=O)C(C)(C)CCC2 | CI | 0 |
COC1=C(C(=O)OC(C)(C)C)C23CCCCC2(C(C(=O)OC(C)(C)C)=C(OC)C3C(=O)OC(C)(C)C)C1C(=O)OC(C)(C)C | CI | 0 |
CC(C)(C)OC(=O)C1=C(O)C(C(=O)OC(C)(C)C)C23CCCCC12C(C(=O)OC(C)(C)C)C(O)=C3C(=O)OC(C)(C)C | CI | 0 |
COC1OC(COCc2ccc(Cl)cc2)C(OCc2ccc(Cl)cc2)C1N=[N+]=[N-] | CI | 0 |
COC1OC(COCc2ccc(Cl)cc2)C(OCc2ccc(Cl)cc2)C1O | CI | 0 |
CC(C)(C)c1nc2c(o1)C(=Nc1ccccc1)c1ccccc1C2=O | CI | 0 |
CC(C)(C)c1nc2c(o1)C(=Nc1ccc(F)cc1)c1ccccc1C2=O | CI | 0 |
O=C1C=CC(=CC=C2C=CN(CCCCCCCCCCC(=O)NCCCCCCCCCCCC(=O)O)C=C2)C=C1.[KH] | CI | 0 |
CCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1 | CI | 0 |
Cc1ccc2c(c1)C1(C)OC(CC(N)C1O)O2.Cl | CI | 0 |
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