smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(OC(=O)CN(C)C)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C.CS(=O)(=O)O | 0 |
CCN(CC)CCC(=O)OC1C(C)=CC(C)C(=O)CC(C(C)CC2CCC(O)C(OC)C2)OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CCC2C)CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C1OC.Cl | 0 |
CSC1=Nc2cc3c(cc2C(=O)N2CC(O)CC12)OCO3 | 0 |
NNC1=Nc2cc3c(cc2C(=O)N2CC(O)CC12)OCO3 | 0 |
O=C1Nc2cc3c(cc2C(=O)N2CC(=NO)CC12)OCO3 | 0 |
Cc1cc(=O)oc2c1c(C)nn2-c1cccc(Cl)c1 | 0 |
COC(=O)C1=CCCC2C1(C)CCC(C)C21CC(c2ccoc2)OC1=O | 0 |
C=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC(C)=O | 1 |
CC1(O)CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1C3 | 0 |
CC(C)CC[Ge](CCC(C)C)(CCC(C)C)CCC(C)C | 0 |
O=S(O)CCCCSSCC(O)CO.[NaH] | 0 |
O=C1Nc2ccccc2C12OCCS2 | 0 |
CCC1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl | 0 |
CCC1(OC(=O)CNC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl | 0 |
CC(O)(CCCCCl)c1nc2ccccc2s1 | 0 |
COc1cccc2c1C(CO)N1C(C#N)C3CC(C(=O)O)C(C1C2)N3C | 0 |
O=C1NC2CS(=O)(=O)CC2N1 | 0 |
O=C1N(Cc2ccccc2)C2CS(=O)(=O)CC2N1Cc1ccccc1 | 0 |
CC1OC2CC(=O)OC2C2=C1C(=O)c1c(ccc(C3CC(N(C)C)C(O)C(C)O3)c1O)C2=O.Cl | 0 |
Cc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)(C)C=C3 | 0 |
CCOC(=O)c1c(C)n(C)c2c1nnc1ccccc12 | 0 |
CN1C(c2ccccc2)=C(C#N)C(=O)CC(c2cccs2)N1C | 0 |
Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3F)cnc2n1.O=C(O)C(F)(F)F | 0 |
COc1cc2c(cc1C)C1=C(C)C(=O)OC1C(O)C2C | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)C(Cc4ccccc4)NC(=O)OC(C)(C)C)C(=O)C2C31 | 0 |
O=C(CC(O)CCc1ccc(O)c(O)c1)OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1 | 0 |
CC(=O)C(=Cc1ccc(C=C(C(C)=O)C(C)=O)cc1)C(C)=O | 0 |
Fc1ccc(SC(CCl)CCl)cc1 | 0 |
O=c1c(-c2ccccc2)coc2cc(O)ccc12 | 0 |
COc1ccc(-c2c(C(=O)O)oc3cc(O)ccc3c2=O)cc1OC | 0 |
CCOC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(OC)c(OC)c1 | 0 |
Br.CCN(CC)OC(=O)C=Cc1ccccc1 | 0 |
CN1C(=O)C2C(C1=O)C1c3ccccc3C=CN1C2C(=O)c1ccccc1 | 0 |
Br.CCN(CC)CCOC(=O)C=Cc1ccccc1 | 0 |
Cc1ccc2c(c1)C1(SC(C)C(=O)N1c1ccc(I)cc1)C(=O)N2 | 0 |
O=[N+]([O-])OC1CCCC(O[N+](=O)[O-])c2c1[n+]([O-])c1ccccc1[n+]2[O-] | 0 |
Brc1ccc(-c2c[nH]c3nc4nc5ccccc5c-4nn23)cc1 | 0 |
COC(=O)C1C2CCCN2OC1(C)CO | 0 |
CC(C)(C)c1cc(C(C)(C)C)c2[n+]([O-])ssc1-2 | 0 |
CN(C)C1C(CO)OC(n2cnc3c(N)ncnc32)C1O | 0 |
O=NNc1ccc2ccccc2n1.[NaH] | 0 |
C=C1C(=O)C23OC2C1CCC(=O)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O | 0 |
O=[N+]([O-])C=Cc1cc2c(ccc3ccccc32)[nH]1 | 0 |
O=[N+]([O-])C=Cc1c[nH]c2c1ccc1ccccc12 | 0 |
O=[N+]([O-])C=Cc1cc2ccc3ccccc3c2[nH]1 | 0 |
CCOC(=O)c1[nH]c2c(cc(C=O)c3ccccc32)c1C | 0 |
CCOC(=O)c1cc2c(ccc3ccccc32)[nH]1 | 0 |
COC=C(C#N)S(=O)(=O)C(C#N)=COC | 0 |
CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)cccc12 | 0 |
CN(C)C=Cc1c([N+](=O)[O-])ncn1C | 0 |
CCC=CCC=CCC=CCCCCCCCC(=O)OCC | 0 |
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)CO | 0 |
COC(=O)C1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 | 0 |
CC1=CCCC2C1(C)CCC(C)C2(C)CC1=CC(=O)C=CC1=O | 0 |
N#CC(=Cc1cccs1)c1cccs1 | 0 |
Cc1nc2cc(C(=O)NC=O)c3nn[nH]c3c2n1C | 0 |
Cc1cc(N=C2C=C(Br)C(=O)C(Br)=C2)cc(CN(CC(=O)O)CC(=O)O)c1O.[NaH] | 0 |
CN1C2OC3(Cc4ccc5c(c42)OCO5)c2cc4c(cc2CC13)OCO4 | 0 |
COc1cc2oc3c(OC)ccc4ccnc(c(=O)c2cc1OC)c43 | 1 |
COc1ccc2c(c1OC)Oc1c(OC)ccc3c1C(C2)N(C)CC3O | 0 |
COc1ccc(-c2cc(-c3cc(C)cc(Br)c3O)no2)cc1 | 0 |
CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21 | 0 |
CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21 | 0 |
CC(C)(C)c1cc(C(=O)C=Cc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1 | 1 |
NC(Cc1ccccc1)C(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)C(N)Cc4ccccc4)C(=O)C2C31.O=C(O)C(O)C(O)C(O)C(O)CO.[Na]Cl | 0 |
COC(=O)Nc1cn2ccsc2n1 | 0 |
COC(=O)Nc1cn2nc(C)sc2n1 | 0 |
COC(=O)Nc1cn2c(n1)sc1ccccc12 | 0 |
CCCCCC(Nc1nncs1)Nc1nncs1 | 0 |
O=C([OH+][Pt-2]1([OH+]C(=O)c2ccc(N=Nc3cccc([N+](=O)[O-])c3)cc2O)NC2CCCCC2N1)c1ccc(N=Nc2cccc([N+](=O)[O-])c2)cc1O | 0 |
Cc1ccc2oc(-c3n[nH]c(=N)s3)cc(=O)c2c1 | 0 |
CCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O | 0 |
O=C(O)CCSSCCCCS(=O)O.[NaH] | 0 |
Cc1oc(C)c2c1C(=O)N(C)C2=O | 0 |
N#Cc1c(-c2ccccc2)ssc1=S | 0 |
O=c1c2cncnc2sc2nccn12 | 0 |
O=c1c2cncnc2sc2nc3ccccc3n12 | 0 |
CC1(C)OC2C(COCc3ccccc3)=CC(n3ccc(=O)[nH]c3=O)C2O1 | 0 |
CC(C)CC1=C(C(=O)c2ccoc2)CC(C)C1 | 0 |
S=C(SSC(=S)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 | 0 |
COc1c(OC2OC(CO)C(O)C(O)C2O)cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2c1O | 0 |
COC(=O)N1C=CC2ON=C(OC)C2C1c1ccccc1 | 0 |
O=C(C1CC2CCN1CC2)N1CCN(C(=O)C2CC3CCN2CC3)CC1 | 0 |
CCCn1c(SC)nc(COC(=O)NC)c1COC(=O)NC.Cl | 0 |
CCCSc1nc(COC(=O)NC)c(COC(=O)NC)n1C.Cl | 0 |
CCCCCCn1c(SC)nc(COC(=O)NC)c1COC(=O)NC.Cl | 0 |
CCCCCCSc1nc(COC(=O)NC)c(COC(=O)NC)n1C.Cl | 0 |
Cc1cccc(N2C(c3ccccc3)c3ccc(C)cc3NS2=O)c1 | 0 |
O=C(C=Cc1ccccc1)c1cc2c(cc1O)OCO2 | 0 |
COC(=O)C1=C(C(=O)OC)NC=C2CCCC2=N1 | 0 |
CC(N)=Cc1nc(=O)ccs1 | 0 |
Cc1cc(=O)c(C#N)c(C)s1 | 0 |
CC(C)N1CC(=O)N2CSCC2C1=O | 0 |
COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N4CCN(C)CC4)C3=O)N1CC1NC12 | 0 |
COc1ccc2c(c1OC)OCC(CN(C)C)C2=O.Cl | 0 |
CCC1COC2=NC(=O)C(=CNCCCN(C)C)C(=N)N21 | 0 |
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(OC(=O)CCCC(=O)NCCCN(C)C)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.Cl | 0 |
COc1cc(NCC2COc3c(ccc(OC)c3OC)C2=O)c([N+](=O)[O-])cc1OC | 0 |
CC(C)NC(=O)OCCS(=O)c1c(Cl)c(Cl)nn1C | 0 |
C12=C3[C-]4C5=C1[Fe+3]23541678C2=C1[C-]6C7=C28.O=C(O)C(Cl)(Cl)Cl.O=C([O-])C(Cl)(Cl)Cl | 0 |
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