smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)c1oc(-c2ccccc2)c(-c2ccccc2)c1C(=O)OC | CI | 0 |
COC(=O)NN=Cc1oc(-c2ccccc2)c(-c2ccccc2)c1[N+](=O)[O-] | CI | 0 |
C[N+](C)(C)CC(=O)NN=Cc1oc(-c2cccc([N+](=O)[O-])c2)c(-c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-].[Cl-] | CI | 0 |
COC(=O)NN=Cc1oc(-c2cccc([N+](=O)[O-])c2)c(-c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-] | CI | 0 |
COc1ccc(-c2oc(C=NNC(N)=S)c([N+](=O)[O-])c2-c2ccc(OC)c(OC)c2)cc1OC | CI | 0 |
C=C(C[N+](C)(C)C)NN=Cc1oc(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)c1[N+](=O)[O-].[Cl-] | CI | 0 |
N#Cc1c(N)oc(-c2ccccc2)c1-c1ccccc1 | CI | 0 |
COc1ccc(S(C)=NS(=O)(=O)c2ccc(C)cc2)cc1 | CI | 0 |
COc1cccc(S(C)=NS(=O)(=O)c2ccc(C)cc2)c1 | CI | 0 |
Cc1ccc(S(=O)(=O)N=S(C)c2ccc(Cl)cc2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N=S(C)c2cccc(Cl)c2)cc1 | CI | 0 |
COS(=NS(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-] | CI | 0 |
CCOS(=NS(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-] | CI | 0 |
CCCOS(=NS(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-] | CI | 0 |
O=c1[nH]c(=O)n(C2C=CC(CO)O2)cc1F | CI | 0 |
Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O | CA | 1 |
O=c1[nH]c(=O)n(C2C=CC(CO)O2)cc1C(OCC(F)(F)F)OCC(F)(F)F | CI | 0 |
COCc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O | CM | 1 |
Cc1cn(C2C=CC(CO)(C(F)(F)F)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2C=CC(COP(=O)(OCC(=O)C(C)(C)C)OCC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O | CA | 1 |
CCCCCCC(=O)COP(=O)(OCC(=O)CCCCCC)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1 | CA | 1 |
N#CNC(=N)NC1=CC(=O)C(=O)c2ccccc21 | CI | 0 |
CCOC(=O)C(C#N)C1=CC(=O)C(=O)c2ccc(O)cc21 | CI | 0 |
COC1=C(C)C(=O)C(=O)c2ccccc21 | CI | 0 |
CCCCCCN(CCCCCC)C1=CC(=O)C(=O)c2ccccc21.Cl | CI | 0 |
CC(C)=CCCc1c(C)ccc2c1C(=O)C(=O)C(C(C)C)=C2 | CI | 0 |
CC1=Cc2cccc(C)c2C(=O)C1=O | CI | 0 |
CC(O)CNC1=CC(=O)C(=O)c2ccccc21 | CI | 0 |
CCOC(=O)NC1=NCCS1 | CI | 0 |
CCOC(=O)NC1=NCC(C)S1 | CI | 0 |
CCOC(=O)NC1=NCC(C)(C)S1 | CI | 0 |
CCC(C)NC1=NCC(C)S1 | CI | 0 |
CC(C)CNC1=NCC(C)S1 | CI | 0 |
CCOC(=O)NC(NC1=NCCS1)(C(=O)OCC)C(F)(F)F | CI | 0 |
CCOC(=O)NC(=S)NN(C)C1=NCC(C)(C)S1 | CI | 0 |
Cc1coc2c1CC1(C)C(CCC(O)C1C)C2 | CI | 0 |
Cc1coc2c1C(O)C1(C)C(C)CCC(O)C1(O)C2 | CI | 0 |
Cc1coc2c1C(O)C1(C)C(C)CCCC1C2 | CI | 0 |
CC=C(C)C(=O)OC1c2c(C)coc2CC2CCC(O)C(C)C21C | CI | 0 |
Cc1coc2c1CC1(C)C(C)CCCC1C2O | CI | 0 |
CC=C(C)C(=O)OC1CC(C)C2(C)Cc3c(C)coc3C(O)C2C1 | CI | 0 |
CSC=CC(=O)OC1CC(C)C2(C)Cc3c(C)coc3C(O)C2C1 | CI | 0 |
Cc1cc2c(cc1C)NC(=O)CC(c1ccccc1)=N2 | CI | 0 |
O=C1CC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc2N1 | CI | 0 |
Cc1ccc2c(c1)NC(=O)CC(c1ccccc1)=N2 | CI | 0 |
O=C1CC(c2ccccc2)=Nc2ccccc2N1 | CI | 0 |
Cc1ccc(C2=Nc3ccccc3NC(=O)C2)cc1 | CI | 0 |
COc1ccc(C2=Nc3ccccc3NC(=O)C2)cc1 | CI | 0 |
O=C1CC(c2ccc(Cl)cc2)=Nc2ccccc2N1 | CI | 0 |
Cc1cc(C)c2c(c1)CC2(Cl)Cl | CI | 0 |
COc1cc2c(cc1OC)C(CN)C2 | CI | 0 |
COc1cc2c(cc1OC)C(C#N)C2 | CI | 0 |
CCC(=O)NC1Cc2cc(C)cc(C)c21 | CI | 0 |
Cc1cc(C)c2c(c1)CC2N | CI | 0 |
CCCC(=O)NC1Cc2cc(C)cc(C)c21 | CI | 0 |
CCN(CC)c1ccc(Cl)c2c1C(O)(C(C)C)C2(C)C | CI | 0 |
CN(C)CC1(C)Cc2cc(Cl)sc2C1=O | CI | 0 |
CN(C)CC1Cc2ccsc2C1=O | CI | 0 |
O=C1c2sccc2C(NC(=O)C(F)(F)F)C1Cl | CI | 0 |
Cl.NC1c2ccsc2C(=O)C1O | CI | 0 |
BC(=O)NC(CC(C)C)C(=O)NC1c2ccsc2C(=O)C1O.CN(C)C | CI | 0 |
BC(=O)NC(CC(C)C)C(=O)NCC(=O)NC1c2ccsc2C(=O)C1O.CN(C)C | CI | 0 |
Cl.NC1CC(=O)c2sc(I)cc21 | CI | 0 |
O=C(O)CCC(=O)c1ccc2oc3ccccc3c2c1 | CI | 0 |
CCCN(CCC)CCCOC(=O)c1ccc2oc3ccc(C(=O)OCCCN(CCC)CCC)cc3c2c1 | CI | 0 |
CCCCN(CCCC)CCCOC(=O)c1ccc2oc3ccc(C(=O)OCCCN(CCCC)CCCC)cc3c2c1 | CI | 0 |
CC(C)(C)OC(=O)NCCc1cccc2c1oc1c(CCC(=O)O)cccc12.[NaH] | CI | 0 |
O=C(O)CCc1cccc2c1oc1c(CCC(=O)O)cccc12 | CI | 0 |
CC(C)CNC(=O)CCc1cccc2c1oc1c(CCN)cccc12 | CI | 0 |
NC(=S)Nc1ccc2c(c1)oc1ccccc12 | CI | 0 |
CSc1nc2[nH]c(=O)n(O)c(=O)c2n1Cc1ccccc1 | CI | 0 |
Cn1c(=O)c2c(ncn2Cc2ccc(O)c([N+](=O)[O-])c2)n(C)c1=O | CI | 0 |
O=C(O)Cn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccccc1 | CI | 0 |
CCOC(=O)Cn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccccc1 | CI | 0 |
CCOC(=O)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1 | CI | 0 |
Cn1c(=O)c2c(nc(NCCO)n2Cc2ccccc2)n(C)c1=O | CI | 0 |
Nn1c(=O)[nH]c2ncn(Cc3ccccc3)c2c1=O | CI | 0 |
Brc1cc2[nH]c(-c3ccccc3)c(Br)c2c(Br)c1Br | CI | 0 |
Nc1ccc(-c2cc3ccccc3[nH]2)cc1 | CI | 0 |
CCCNC(=O)Cn1c(-c2ccccc2)cc2ccccc21 | CI | 0 |
CC(C)CNC(=O)Cn1c(-c2ccccc2)cc2ccccc21 | CI | 0 |
CCN(CC)C(=O)Cn1c(-c2ccccc2)cc2ccccc21 | CI | 0 |
O=C(NCCc1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)F | CI | 0 |
O=C(NCCc1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)C(F)(F)F | CI | 0 |
COC1OC2COC(c3ccccc3)OC2C(S)C1S | CI | 0 |
COC1CC(O)C2OC(c3ccccc3)OCC2O1 | CI | 0 |
COC1CC(OC)C2OC(c3ccccc3)OCC2O1 | CI | 0 |
CCOC(=O)CNC1C(NC(C)=O)C(OC)OC2COC(c3ccccc3)OC21 | CI | 0 |
COC1CC(C)(NC(=O)C(F)(F)F)C2OC(c3ccccc3)OCC2O1 | CI | 0 |
COC1CC(C)(NC(C)=O)C2OC(c3ccccc3)OCC2O1 | CI | 0 |
CCCC1(NC(=O)C(F)(F)F)CC(OC)OC2COC(c3ccccc3)OC21 | CI | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1C(C2)N(C)CC3 | CI | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3 | CI | 0 |
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4 | CI | 0 |
COc1cc2c3cc1Oc1c(O)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4 | CI | 0 |
COc1cc(O)c2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1C(C2)N(C)CC3 | CI | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1C(C2)N(C)CC3 | CI | 0 |
CN1CCc2cc(O)c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC(=O)C(C)(C)C)CC1c2c(cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c2O3)CCN1C | CI | 0 |
Nc1ccc2nc3ccc(O)cc3nc2c1.[Na]S[Na] | CI | 0 |
COC(=O)c1ccc(C(=O)OC)c2nc3cc(Cl)ccc3nc12 | CI | 0 |
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