smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Oc1cc(NCC2CCCCC2)nc(O)n1 | CI | 0 |
Nc1nccc(NCC2(CO)CC(OCc3ccccc3)C2)n1 | CI | 0 |
Nc1nc(Cl)cc(NCC2(CO)CC(OCc3ccccc3)C2)n1 | CI | 0 |
Nc1nc(Cl)c(N)c(NCC2(CO)CC(OCc3ccccc3)C2)n1 | CI | 0 |
CN(N=Cc1ccc2ccccc2c1)C1=NCCN1.I | CI | 0 |
C(=NNC1=NCCN1)c1ccc2ccccc2c1.I | CI | 0 |
I.OCCN(N=Cc1ccc2ccccc2c1)C1=NCCN1 | CI | 0 |
CCOC(=O)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1 | CI | 0 |
CCN(CC)CCNC(=O)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1 | CI | 0 |
CN(C)CCCNC(=O)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1 | CI | 0 |
CCn1c(=O)c2c(=O)[nH][nH]c2c2ccccc21 | CI | 0 |
CC(C)CCn1c(=O)c2c(=O)[nH][nH]c2c2ccccc21 | CI | 0 |
CCCCCn1c(=O)c2c(=O)[nH][nH]c2c2ccccc21 | CI | 0 |
CSc1nc2c(=O)oc(-c3ccc(Cl)cc3)nc2s1 | CI | 0 |
CSc1nc2c(=O)oc(-c3ccccc3)nc2s1 | CI | 0 |
CSc1nc2c(=O)oc(-c3ccc([N+](=O)[O-])cc3)nc2s1 | CI | 0 |
CCN(CC)CCn1c(=O)c2ccccc2n2c3c(=O)n(C)c(=O)n(C)c3nc12 | CI | 0 |
CCN(CC)CCCn1c(=O)c2ccccc2n2c3c(=O)n(C)c(=O)n(C)c3nc12 | CI | 0 |
Cn1c(=O)c2c(nc3n(C)c(=O)c4ccccc4n23)n(C)c1=O | CI | 0 |
CC(=O)OC1CC(C)C2(CC(c3ccoc3)OC2=O)C2CCC(O)C3(CO3)C12CO | CI | 0 |
CC(=O)OCC12C(OC(C)=O)CC(C)C3(CC(c4ccoc4)OC3=O)C1CCC(O)C21CO1 | CI | 0 |
CC(=O)OCC12C(OC(C)=O)CC(C)C3(CC(c4ccoc4)OC3=O)C1CCC(OC(C)=O)C21CO1 | CI | 0 |
O=c1[nH]nc(Cc2ccccc2)n1Nc1ccccc1 | CI | 0 |
Cc1ccc(Cc2n[nH]c(=O)n2Nc2ccccc2)cc1 | CI | 0 |
O=c1[nH]nc(Cc2ccc(Cl)cc2)n1Nc1ccccc1 | CI | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(F)(F)F | CI | 0 |
O=C(NC(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)(C(F)(F)F)C(F)(F)F)c1ccccc1 | CI | 0 |
C[Si](C)(OCCS(=O)(=O)O)C1(Cc2cccc3ccccc23)S(=O)(=O)OCCOS1(=O)=O.[NaH] | CI | 0 |
CC(=O)C1(Cc2cccc3ccccc23)S(=O)(=O)OCCOS1(=O)=O | CI | 0 |
Cc1ccc2ccccc2c1CC1S(=O)(=O)OCCOS1(=O)=O | CI | 0 |
Cc1ccc2c(c1)C(=O)C(=NNc1ccc(Cl)cc1)CCO2 | CI | 0 |
COc1ccc(NN=C2CCOc3ccc(C)cc3C2=O)cc1 | CI | 0 |
Cc1cc2c(cc1C)C(=O)C(=NNc1ccc(F)cc1)CCO2 | CI | 0 |
BrC(=C(c1ccc(OC2CCCCO2)cc1)c1ccc(OC2CCCCO2)cc1)c1ccccc1 | CM | 1 |
C(=C(c1ccc(OC2CCCCO2)cc1)c1ccc(OC2CCCCO2)cc1)c1ccccc1 | CI | 0 |
ClC(=C(c1ccc(OC2CCCCO2)cc1)c1ccc(OC2CCCCO2)cc1)c1ccccc1 | CI | 0 |
c1ccc(-c2cn3c(nc4ccccc43)c(-c3ccccc3)n2)cc1 | CI | 0 |
Cc1ccc(-c2cn3c(nc4ccccc43)c(-c3ccccc3)n2)cc1 | CI | 0 |
Clc1ccc(-c2cn3c(nc4ccccc43)c(-c3ccccc3)n2)cc1 | CI | 0 |
Cc1cc(S(=O)(=O)N=c2nc(Nc3ccccc3)[nH]n2C)c(S)cc1Cl | CI | 0 |
Cc1ccc(Nc2nc(=NS(=O)(=O)c3cc(C)c(Cl)cc3S)n(C)[nH]2)cc1 | CI | 0 |
Cc1cc(S(=O)(=O)N=c2nc(Nc3ccc(Cl)cc3)[nH]n2C)c(S)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)NC2=NCCCN2)c(S)cc1Cl | CM | 1 |
Cc1cc(S(=O)(=O)NC2=NCC(C)(C)CN2)c(S)cc1Cl | CI | 0 |
CCC1CCN=C(NS(=O)(=O)c2cc(C)c(Cl)cc2S)N1 | CI | 0 |
COc1c(C(=O)C(=NNc2ccc(C(=O)O)cc2)C(C)=O)c(O)cc2occc12 | CI | 0 |
COc1c(C(=O)C(=NNc2cccc(Cl)c2)C(C)=O)c(O)c(OC)c2occc12 | CI | 0 |
COc1c(C(=O)C(=NNc2ccccc2)C(C)=O)c(O)c(OC)c2occc12 | CI | 0 |
Cc1nc(C)c(N2CCN(Cc3ccccc3)CC2)c(O)n1 | CI | 0 |
Cc1nc(N)c(N2CCN(Cc3ccccc3)CC2)c(O)n1 | CI | 0 |
Cc1nc(N)nc(N)c1N1CCN(Cc2ccccc2)CC1 | CI | 0 |
COc1ccc(C2(O)C(S(=O)(=O)c3ccc(C)cc3)=Cc3ccc(OC)cc32)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)C2=Cc3ccc(C(F)(F)F)cc3C2(O)c2cccc(C(F)(F)F)c2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)C2=Cc3ccccc3C2(O)c2ccccc2)cc1 | CI | 0 |
CCOC(=O)C1=NN(c2ccc(Cl)cc2)C2=CC(C)=NN(C)C(=S)N21 | CI | 0 |
CCOC(=O)C1=NN(c2ccc(C)cc2)C2=CC(C)=NN(C)C(=S)N21 | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C2=CC(C)=NN(C)C(=S)N21 | CI | 0 |
CCOC(=O)C(=NNc1ccc(Cl)cc1)N1C(=S)N(C)N=C(C)C=C1S | CI | 0 |
CCOC(=O)C(=NNc1ccc(C)cc1)N1C(=S)N(C)N=C(C)C=C1S | CI | 0 |
CCOC(=O)C(=NNc1ccccc1)N1C(=S)N(C)N=C(C)C=C1S | CI | 0 |
COc1c(C(C)C)cc(O)c2c1CCC1C(C)=C(C(=O)O)CCC21C | CI | 0 |
CC1=C(C(=O)O)CCC2(C)c3ccc(C(C)C)c(O)c3CCC12 | CI | 0 |
COc1c(C(C)C)ccc2c1CCC1C(C)=C(C(=O)O)CCC21C | CI | 0 |
CCn1c(=O)c2nc(SC)sc2n(-c2ccccc2)c1=O | CI | 0 |
CCn1c(=O)c2nc(SC)sc2n(-c2ccc(C)cc2)c1=O | CI | 0 |
CCOC(=O)Cn1c(=O)c2nc(SC)sc2n(-c2ccccc2)c1=O | CI | 0 |
CCn1c(=O)c2nc(SC)sc2n(-c2ccccc2)c1=S | CI | 0 |
CCOC(=O)Cn1c(=O)c2nc(SC)sc2n(-c2ccccc2)c1=S | CI | 0 |
CCOC(=O)Cn1c(=O)c2nc(SC)sc2n(-c2ccc(C)cc2)c1=S | CI | 0 |
CCOC(=O)c1ccc(N2C(=S)N(C(=O)c3ccccc3)C(=Nc3ccccc3)C2=Nc2ccccc2)cc1 | CI | 0 |
O=C(c1ccccc1)N1C(=S)N(c2ccc([N+](=O)[O-])cc2)C(=Nc2ccccc2)C1=Nc1ccccc1 | CI | 0 |
Cc1ccc(N=C2C(=Nc3ccc(C)cc3)N(c3ccc(C)cc3)C(=S)N2C(=O)c2ccccc2)cc1 | CI | 0 |
NS(=O)(=O)c1ccc(N2C(=O)C(=O)N(c3ccccc3)C2=S)cc1 | CI | 0 |
COc1ccc(N2C(=O)C(=O)N(c3ccccc3[N+](=O)[O-])C2=S)cc1 | CI | 0 |
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1c1ccccc1 | CI | 0 |
N#Cc1sc2c(c1OC(=O)c1cccs1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
CC(=O)c1sc2c(c1OC(=O)c1cccs1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
CCOC(=O)c1sc2c(c1OC(=O)c1cccs1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
N#Cc1sc2c(c1OC(=O)c1ccco1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
CC(=O)c1sc2c(c1OC(=O)c1ccco1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
CCOC(=O)c1sc2c(c1OC(=O)c1ccco1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
O=C(Sc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1)c1ccccc1 | CI | 0 |
COc1ccc(C(=O)Sc2c(-c3ccccc3)c(=O)n(-c3ccccc3)c(=S)n2-c2ccccc2)cc1 | CI | 0 |
O=C(Sc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1)c1ccc(Cl)cc1 | CI | 0 |
CN1CC2C(C1=O)C(c1ccccc1)ON2C | CI | 0 |
CN1CC2C(C1=O)C(c1ccc([N+](=O)[O-])cc1)ON2C | CI | 0 |
COc1ccc(C2ON(C)C3CN(C)C(=O)C23)cc1 | CI | 0 |
O=C1NC2c3c(Br)sc(Br)c3C(=O)C2O1 | CI | 0 |
O=C1NC2c3c(Cl)sc(Cl)c3C(=O)C2O1 | CI | 0 |
O=C1NC2c3c(I)sc(I)c3C(=O)C2O1 | CI | 0 |
O=c1ccn(C2CC(F)C(CO)S2)c(=O)[nH]1 | CI | 0 |
O=c1ccn(C2SC(CO)CC2F)c(=O)[nH]1 | CI | 0 |
CCc1cn(C2CC(CO)C(CO)S2)c(=O)[nH]c1=O | CI | 0 |
Cc1ccc(-c2nnc(CCCCCCCCc3nnc(-c4ccc(C)cc4O)n3N)n2N)c(O)c1 | CI | 0 |
Cc1cccc(O)c1-c1nnc(CCCCCCCCc2nnc(-c3c(C)cccc3O)n2N)n1N | CI | 0 |
COc1ccc(-c2nnc(CCCCCCCCc3nnc(-c4ccc(OC)cc4)n3N)n2N)cc1 | CI | 0 |
Cc1ccc(C=C2C=C3OC(=O)c4cccc(c43)C2=O)cc1 | CI | 0 |
O=C1OC2=CC(=Cc3ccccc3)C(=O)c3cccc1c32 | CI | 0 |
O=C1OC2=CC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)c3cccc1c32 | CI | 0 |
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