smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(c1c(O)cc(O)cc1O)c1c(-c2ccc(O)cc2)oc2cc(O)c3c(c12)OC(c1ccc(O)cc1)C(O)C3 | CM | 1 |
CC(=O)C1C(OC(=O)CCC(C)COC2OC(CO)C(O)C(O)C2O)CC2C3CC=C4CC(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)CCC4(C)C3CCC21C | CI | 0 |
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | CI | 0 |
O=c1oc(-c2ccccc2)c(-c2ccccc2)n1-c1ccc(Br)cc1 | CI | 0 |
COc1ccc(N(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1 | CI | 0 |
CC1(C)OC2COC3(C4OC(C)(C)OC4CO)OC(C)(C)OC3C2O1 | CI | 0 |
O=C1c2ccccc2-c2c1c(-c1ccccc1)c1n2C2(C(=O)c3ccccc3C2=O)C2C(=O)N(c3ccccc3)C(=O)C12 | CI | 0 |
Clc1ccc2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccccc3)c2c1 | CI | 0 |
Cn1nc(-c2ccccc2)c2c(-c3ccccc3)c3cc(Cl)ccc3nc21 | CI | 0 |
Cc1nn(-c2ccccc2)c2nc3ccc(Cl)cc3c(-c3ccccc3)c12 | CI | 0 |
S=C(Nc1ccc2c(c1)oc1ccccc12)c1cccnc1 | CM | 1 |
CC1=C2C(=O)NN=C2CCN1c1ccc(Br)cc1 | CI | 0 |
c1cc(-c2ccc(-c3ccc(-c4ccc(-c5cccc6nsnc56)[nH]4)c4nsnc34)[nH]2)c2nsnc2c1 | CI | 0 |
c1c[nH]c(-c2ccc(-c3ccc[nH]3)c3nsnc23)c1 | CI | 0 |
CN1C(=O)NC(=O)C(=CNc2ncccn2)C1=O | CI | 0 |
Cc1cccnc1NC=C1C(=O)NC(=O)N(C)C1=O | CI | 0 |
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(=O)CCCC[n+]2ccccc2)cc1.[Br-] | CA | 1 |
S=c1[nH]nc(-c2ccccc2Nc2ccccc2-c2n[nH]c(=S)n2-c2ccccc2)n1-c1ccccc1 | CM | 1 |
CC(=O)N1N=C(c2ccccc2Nc2ccccc2C2=NN(C(C)=O)C(c3ccccc3)O2)OC1c1ccccc1 | CI | 0 |
Nn1c(-c2ccccc2Nc2ccccc2-c2n[nH]c(=S)n2N)n[nH]c1=S | CI | 0 |
CCNc1nnc(-c2ccccc2Nc2ccccc2-c2nnc(NCC)s2)s1 | CI | 0 |
c1ccc(Nc2nnc(-c3ccccc3Nc3ccccc3-c3nnc(Nc4ccccc4)s3)s2)cc1 | CI | 0 |
O=C(NNC(=S)Nc1ccccc1)c1ccccc1Nc1ccccc1C(=O)NNC(=S)Nc1ccccc1 | CM | 1 |
O=C(NN1C(=O)c2ccccc2C1=O)c1ccccc1Nc1ccccc1C(=O)NN1C(=O)c2ccccc2C1=O | CI | 0 |
O=C(NN1C(=O)C=CC1=O)c1ccccc1Nc1ccccc1C(=O)NN1C(=O)C=CC1=O | CM | 1 |
O=C(NN=CC=Cc1ccccc1)c1ccccc1Nc1ccccc1C(=O)NN=CC=Cc1ccccc1 | CI | 0 |
CC1(C)CC(=O)C2=C(C1)OC1(CC2c2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)O1 | CI | 0 |
CCCn1c(=O)c(N2CCN(c3ccccc3)CC2)nc2sc3ccccc3c21 | CI | 0 |
Cc1cc2ncc3c(=O)n(NS(=O)(=O)c4ccc(N)cc4)ccc3n2n1 | CI | 0 |
CCOC(=O)c1cnn2c1ncc1c(=O)n(NC(N)=O)ccc12 | CI | 0 |
CCn1c2ccccc2c2cc(N=Nc3ccc(C#N)cc3)ccc21 | CI | 0 |
Cc1cc[n+]([Pt-2]([OH+][N+](=O)[O-])([OH+][N+](=O)[O-])[n+]2ccc(C)cc2)cc1 | CI | 0 |
COc1cc2c(cc1OC)C1c3ccccc3CN1CC2.Cl | CI | 0 |
CC(c1ccccc1)N1CC(c2ccc3c(c2)OCO3)C2C(=O)CCCC21 | CI | 0 |
CC(c1ccccc1)C(CC#N)C1CCCC1(O)C#Cc1ccc2c(c1)OCO2 | CI | 0 |
CC(c1ccccc1)N1COC2(C#Cc3ccc4c(c3)OCO4)CCCC12 | CI | 0 |
C(#CC12CCCC1NCO2)c1ccc2c(c1)OCO2 | CI | 0 |
Cl.OC1CCCC2NCC(c3ccc4c(c3)OCO4)C12 | CI | 0 |
Cl.O=C1CCCC2NCC(c3ccc4c(c3)OCO4)C12 | CI | 0 |
CC(Sc1ccccc1)=C1CCCN(Cc2ccccc2)C1.O=C(O)C(=O)O | CI | 0 |
C=CCC1NCCC2=C1C(S(=O)(=O)c1ccc(C)cc1)c1ccccc12 | CI | 0 |
CN(C)N=C1C=C2CCC(O[Si](C)(C)C(C)(C)C)C2(C)CC1 | CI | 0 |
CC(C)(C)[Si](C)(C)OC1(CCc2ccccc2OS(=O)(=O)C(F)(F)F)CCCC=C1COCc1ccccc1 | CI | 0 |
C=CC1(O)CCCC=C1COCc1ccccc1 | CI | 0 |
O=S(c1ccccc1)C1CC2CC3(CCC21O)OCCO3 | CI | 0 |
O=C1CCC2(CC1CCS(=O)c1ccccc1)OCCO2 | CI | 0 |
COC(CC1CCCCC1(O)C(=CCO[Si](C(C)C)(C(C)C)C(C)C)Sc1ccccc1)OC | CI | 0 |
O=C1CCCCCC1CC(Sc1ccccc1)Sc1ccccc1 | CI | 0 |
O=C1CCC2(CC1CC(Sc1ccccc1)Sc1ccccc1)OCCO2 | CI | 0 |
O=C1CCC2(CC1CCSc1ccccc1)OCCO2 | CI | 0 |
NC(=S)NN=C1CCCC2CCCCC12 | CI | 0 |
COc1ccc(C(C)=C2CCCN(Cc3ccccc3)C2)cc1 | CI | 0 |
CCC12CN(C(=O)OC)C3C(Br)C1CCC(=O)C32 | CI | 0 |
COc1c2cc([N+](=O)[O-])cc1CNC(=O)CN1CCOCCOCCN(CCOCCOCC1)CC(=O)NC2 | CI | 0 |
COc1c2cc([N+](=O)[O-])cc1CN(C(=O)C(F)(F)F)CCOCCN(C(=O)C(F)(F)F)C2 | CI | 0 |
CCN(CC)Cc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 | CI | 0 |
O=c1c2c3c(sc2nc(CN2CCNCC2)n1-c1ccccc1)CCCC3 | CI | 0 |
C=CC1CN(C(=O)OCC)N(C(=O)OCC)C1CCc1ccccc1 | CI | 0 |
CN1C(=O)CN(NC(=O)C2=C(O)c3ccc(Br)cc3S(=O)(O)=N2)C1=S | CI | 0 |
C1=CSSC=CSSC=CSSC=CSS1 | CM | 1 |
C1=CSSC=CSS1 | CI | 0 |
O=c1c(NCc2ccccc2)c(C2(c3ccccc3F)SCCCS2)c1=O | CI | 0 |
COc1cc(C2=C(c3cc(OC)c4ccccc4c3OC)C(=O)c3ccccc3C2=O)c(OC)c2ccccc12 | CI | 0 |
CC1=C(C)C(=O)C(C2=C(C3=CC(=O)C(C)=C(C)C3=O)C(=O)c3ccccc3C2=O)=CC1=O | CI | 0 |
CC1=C(C)C(=O)C(C2=CC(=O)c3ccccc3C2=O)=C(C2=CC(=O)c3ccccc3C2=O)C1=O | CI | 0 |
O=C1C=C(C2=C(C3=CC(=O)c4ccccc4C3=O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 | CI | 0 |
CC(=O)C=C1C(=O)C(CC(C)C)=C1CC(C)C | CM | 1 |
CC(=O)CC1=C(OC(C)C)C2(OCCO2)C1O | CI | 0 |
CCCCC1=C(C(=O)N2CCOCC2)C2(OCCO2)C1=O | CI | 0 |
CCCCC1=C(C(=O)N2CCOCC2)C2(OCCO2)C1Cl | CI | 0 |
CCCCc1c(N(C)C)c(OC(C)=O)c(-c2cn(C)c3ccccc23)oc1=O | CI | 0 |
COC1(C2c3ccccc3CCN2C(=O)OC(C)(C)C)C(=O)C(c2ccccc2)=C1N(C)C | CI | 0 |
COC1C(N(C)C)=C(c2ccccc2)C(=O)N2CCc3ccccc3C12 | CI | 0 |
Cc1nnc(N)nc1C=Cc1c(O)ccc2ccccc12 | CI | 0 |
Cc1nnc(N)nc1C=Cc1cccs1 | CI | 0 |
Cc1nnc(-n2c(O)cc(=O)n(-c3ccccc3)c2=S)nc1C=Cc1ccc(N(C)C)cc1 | CI | 0 |
Cc1nn2c(=N)cc(O)nc2nc1C=Cc1ccc(N(C)C)cc1 | CI | 0 |
COc1cc(C=Cc2nc(NC(=S)Nc3ccccc3)nnc2C)cc(OC)c1OC | CI | 0 |
CC1=NNC(=N)NC1=CC(Sc1ccc(Cl)cc1)c1cccs1 | CI | 0 |
CC1=NNC(=N)NC1=CC(Sc1ccc(Cl)cc1)c1c(O)ccc2ccccc12 | CI | 0 |
Cc1nnc(N2C(=O)C(=Cc3ccc(Cl)cc3)N=C2c2ccc(Cl)cc2)nc1C=Cc1ccc(N(C)C)cc1 | CM | 1 |
Cc1nnc(N)nc1CC=CC(C)Sc1ccc(Cl)cc1 | CI | 0 |
Cc1nnc(N)nc1CC=CC(Sc1ccc(Cl)cc1)c1ccccc1 | CM | 1 |
COC(=O)C1(C(=O)OC)CC2=C(S(=O)(=O)c3ccccc3)CC(S(=O)(=O)c3ccccc3)C2C1 | CI | 0 |
COC(=O)C1(C(=O)OC)CC2=C(S(=O)(=O)c3ccccc3)CC(C#N)C2C1 | CI | 0 |
Cc1ccc(S(=O)(=O)N2CC(O)(c3ccccc3)C2C)cc1 | CI | 0 |
O=C1CCC2SC1CCC2=O | CI | 0 |
COC(=O)C1=CN(C2CCCCC2)C2(c3ccccc3)c3ccccc3C(=O)OC(=O)C12 | CI | 0 |
COC(=O)C1=C(c2ccccc2)c2ccccc2C(=O)N(C2CCCCC2)C=C1 | CI | 0 |
C=CCCCN(C(=O)c1ccccc1)c1ccc(C(=O)OC)o1 | CI | 0 |
CCOC(=O)C12OC(OCC)(CC1(OCC)OCC)C1(CC1)C2=O | CI | 0 |
CC(=O)Oc1cc2c(n(C)c1=O)CCC2 | CI | 0 |
COC(=O)C12OC(C)(C(CC(=O)OC(C)(C)C)C1=O)C1C(=O)N(c3ccccc3)C(=O)C12 | CI | 0 |
COC(=O)CN1C(=O)C2(C(=O)OC)OC1(c1ccc([N+](=O)[O-])cc1)C1C(=O)N(c3ccccc3)C(=O)C12 | CI | 0 |
C1=CC2C(C3CN(c4ccccc4)N=C13)C1C3C4C=CC21C=CC43 | CI | 0 |
CC12CC3c4ccccc4CN1C3(c1ccccc1)OC2=O | CI | 0 |
Cc1c(-c2ccccc2)nn2cc(-c3ccccc3)nnc12 | CI | 0 |
COC(=O)C1(O)C(c2ccccc2)NC2(C)CCCC21 | CI | 0 |
COC(=O)C1(O)C(c2ccccc2)=NC2(C)CCCC21 | CI | 0 |
Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])o2)cc1 | CI | 0 |
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