smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CN(C)c1ccc(C(=NN)c2ccccc2)cc1 | CI | 0 |
N=C(N)NN=C(c1ccccc1)c1ccccc1 | CI | 0 |
CCCCCCCCCCCCOc1ccc(C(=NNC(=N)N)c2ccccc2)c(O)c1 | CI | 0 |
CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C | CI | 0 |
CCOP(=O)(CN=C(c1ccccc1)c1ccccc1)OCC | CI | 0 |
COC(=O)NN=C(c1ccccc1)c1ccc(OC)cc1 | CI | 0 |
COC(=O)NN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | CI | 0 |
Oc1cc(-c2ccccc2)nc(S)n1 | CI | 0 |
NCCCc1c(O)nc(N)nc1-c1ccccc1 | CI | 0 |
O=C(O)CNc1cc(-c2ccccc2)nc(NCC(=O)O)n1 | CI | 0 |
CSc1nc(O)c(C#N)c(-c2ccccc2)n1 | CI | 0 |
CSc1nc(O)c(C#N)c(-c2ccc(C)cc2)n1 | CI | 0 |
CSc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1 | CI | 0 |
CCOC(=O)CSc1nc(O)c(C#N)c(-c2ccccc2)n1 | CI | 0 |
CCOC(=O)CSc1nc(O)c(C#N)c(-c2ccc(OC)cc2)n1 | CI | 0 |
CCOC(=O)CSc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1 | CI | 0 |
O=S(=O)(O)c1ccc2c(c1)Sc1cc(S(=O)(=O)O)ccc1O2 | CI | 0 |
O=C(O)Cc1cccc2c1Oc1ccccc1S2.[NaH] | CI | 0 |
CCOC(=O)CCNC(=O)c1cc(C)cc2c1Oc1c(cc(C)cc1C(=O)NCCC(=O)OCC)S2 | CI | 0 |
Cc1cc2c(c(C(=O)NCCC(=O)O)c1)Oc1c(cc(C)cc1C(=O)NCCC(=O)O)S2 | CI | 0 |
COC(=O)CNC(=O)c1cc(C)cc2c1Oc1c(cc(C)cc1C(=O)NCC(=O)OC)S2 | CI | 0 |
Cc1cc2c(c(C(=O)NCC(=O)O)c1)Oc1c(cc(C)cc1C(=O)NCC(=O)O)S2 | CI | 0 |
CON=Cc1ccc2c(c1)Sc1ccccc1O2 | CI | 0 |
C[S+](C)CC(=O)c1ccc2c(c1)Sc1ccccc1O2.[Cl-] | CI | 0 |
Cl.N=C(N)SCc1ccc2c(c1)Sc1ccccc1O2 | CI | 0 |
Nc1nnc2c(n1)[nH]c1ccccc12 | CI | 0 |
Sc1nnc2c(n1)[nH]c1ccccc12 | CI | 0 |
CC(=O)Nc1nnc2c3ccccc3n(C(C)=O)c2n1 | CI | 0 |
Cn1c2ccccc2c2nnc(S)nc21 | CM | 1 |
Cn1c2ccccc2c2nnc(NCCCO)nc21 | CI | 0 |
Cn1c2ccccc2c2nnc(NCCCCO)nc21 | CI | 0 |
CCn1c2ccccc2c2nnc(NCCCO)nc21 | CI | 0 |
CC(O)CCNc1nnc2c3ccccc3n(C)c2n1 | CI | 0 |
Sc1nnc2c(n1)[nH]c1ccc(Br)cc12 | CI | 0 |
O=C(O)c1ccccc1C(=O)NC(Cc1ccccc1)(C(=O)O)C(=O)O | CI | 0 |
O=C(O)c1ccccc1C(=O)NC(Cc1cccc(NP(=O)(NCCO)NCCO)c1)C(=O)O | CA | 1 |
COC(=O)C(NC(=O)c1ccccc1)C(c1ccc(Cl)cc1)P(=O)(OC)OC | CI | 0 |
COC(=O)C(Cc1cc(OC)c(OC)c(OC)c1)(NC(=O)c1ccccc1)P(=O)(OC)OC | CI | 0 |
COC(=O)C(Cc1ccc(N(C)C)cc1)(NC(=O)c1ccccc1)P(=O)(OC)OC | CI | 0 |
COC(=O)C(NC(=O)c1ccccc1)C(c1c(O)cc(O)cc1O)P(=O)(OC)OC | CI | 0 |
CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(N=NN(C)C)cc1 | CI | 0 |
CNC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1 | CI | 0 |
CC(C#N)N(CCc1ccccc1)C(=O)c1ccccc1 | CI | 0 |
CCn1c(C)nc2c(N)cccc2c1=O | CI | 0 |
Cc1nc2ccccc2c(=O)n1CC(=O)O | CI | 0 |
CN(C)CCNC(=O)Cn1cnc2cccc([N+](=O)[O-])c2c1=O.Cl | CI | 0 |
Cn1c(NN)nc2ccccc2c1=O | CI | 0 |
CCn1c(SCC(=O)NNC(=S)NC)nc2ccccc2c1=O | CI | 0 |
Nn1c(SCC(=O)O)nc2ccccc2c1=O | CI | 0 |
NC(=O)CSc1nc2ccccc2c(=O)n1N | CI | 0 |
CCOC(=O)CSc1nc2ccccc2c(=O)n1N | CI | 0 |
NNC(=O)CSc1nc2ccccc2c(=O)n1N | CI | 0 |
CCCCCN(CCCCC)CCC(=O)c1ccc2cc(Br)c3ccccc3c2c1 | CI | 0 |
CSC(=Nc1cc2ccccc2c2ccccc12)NC#N | CI | 0 |
O=[N+]([O-])c1cc2ccc(O)cc2c2ccccc12 | CI | 0 |
N#CNC(=N)Nc1cc2ccccc2c2ccccc12 | CI | 0 |
O=[PH](O)c1cc2ccccc2c2ccccc12.[NaH] | CI | 0 |
COc1ccc2c(C(=O)O)cc3cc(OC)c(OC)cc3c2c1 | CI | 0 |
COc1ccc2c(C(=O)O)cc3ccccc3c2c1OC | CI | 0 |
COc1c(O)c2ccccc2c2cc(O)ccc12 | CI | 0 |
O=Nc1c(Br)cc(Br)c2ccc3c(Br)cc(Br)c(N=O)c3c12 | CI | 0 |
O=C(NN=Cc1ccccc1)c1ccccc1Nc1ccccc1C(=O)NN=Cc1ccccc1 | CM | 1 |
CN(C)c1ccc(C=NNC(=O)c2ccccc2Nc2ccccc2C(=O)NN=Cc2ccc(N(C)C)cc2)cc1 | CI | 0 |
O=C(NN=Cc1ccc(Cl)cc1)c1ccccc1Nc1ccccc1C(=O)NN=Cc1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C=NNC(=O)c2ccccc2Nc2ccccc2C(=O)NN=Cc2ccc(OC)cc2)cc1 | CI | 0 |
COc1ccc(C=NNC(=O)c2ccccc2Nc2ccccc2C(=O)NN=Cc2ccc(OC)c(OC)c2)cc1OC | CI | 0 |
O=C(NN=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1Nc1ccccc1C(=O)NN=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(NN=Cc1ccccc1O)c1ccccc1Nc1ccccc1C(=O)NN=Cc1ccccc1O | CI | 0 |
CC(=NNC(=O)c1ccccc1Nc1ccccc1C(=O)NN=C(C)c1ccc(C)cc1)c1ccc(C)cc1 | CI | 0 |
CC12c3c4cccc3Oc3cc(N)cc(c31)Oc1cc(N)cc(c12)O4 | CI | 0 |
Nc1cc2c3c(c1)Oc1cc(N)cc4c1C3c1c(cc(N)cc1O4)O2 | CM | 1 |
CC12c3c4ccc(C=O)c3Oc3ccc(C=O)c(c31)Oc1ccc(C=O)c(c12)O4 | CI | 0 |
CC12c3c4ccc(C=O)c3Oc3ccc(C=O)c(c31)Oc1c(C=O)ccc(c12)O4 | CI | 0 |
NC12c3c4cccc3Oc3cccc(c31)Oc1cccc(c12)O4 | CI | 0 |
COC(=O)C(=O)Nc1cc2c3c(c1)Oc1cccc4c1C3(C)c1c(cccc1O2)O4 | CM | 1 |
CC12c3c4cc(Br)cc3Oc3cc(Br)cc(c31)Oc1cc(Br)cc(c12)O4 | CI | 0 |
COC(=O)c1cc2c3c(c1)Oc1cc(C(=O)OC)cc4c1C3c1c(cc(C(=O)OC)cc1O4)O2 | CI | 0 |
CC(=O)Oc1ccc(C=CC(=O)OCCOC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O | CI | 0 |
O=C(C=Cc1ccc(O)c(O)c1)OCCOC(=O)C=Cc1ccc(O)c(O)c1 | CI | 0 |
CC(=O)Oc1ccc(C=CC(=O)OC(C)C(C)OC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O | CI | 0 |
CC(OC(=O)C=Cc1ccc(O)c(O)c1)C(C)OC(=O)C=Cc1ccc(O)c(O)c1 | CI | 0 |
CC(=O)Oc1ccc(C=CC(=O)OC(C(=O)O)C(OC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O | CM | 1 |
O=C(C=Cc1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O | CI | 0 |
COC(=O)C(COC(=O)C=Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(=O)C=Cc1ccc(OC(C)=O)c(OC(C)=O)c1 | CI | 0 |
O=C(C=Cc1ccc(O)c(O)c1)OCC(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O | CI | 0 |
COc1cc(OCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)cc(OC)c1OC | CI | 0 |
COc1cc(OC)cc(OCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)c1 | CI | 0 |
COc1ccc(OCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)cc1 | CI | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(OCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)cc1)C(=O)OCC | CI | 0 |
COC(=O)c1ccc(OCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)cc1 | CI | 0 |
N#Cc1ccc(OCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)cc1 | CI | 0 |
Fc1ccc(OCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)cc1 | CI | 0 |
COc1cc(OCc2ccc3nc(-c4ccccc4)c(N)nc3c2)cc(OC)c1OC | CI | 0 |
COC(=O)C1OC12C(CO[Si](C)(C)C(C)(C)C)OC(n1ccc(=O)[nH]c1=O)C2O[Si](C)(C)C(C)(C)C | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C12OC2C(N)=O | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C12OC2CO | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C12OC2C(=O)NO | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C12OC2C(=O)NN | CI | 0 |
COC(=O)C1OC12C(CO[Si](C)(C)C(C)(C)C)OC(n1cc(C)c(=O)[nH]c1=O)C2O[Si](C)(C)C(C)(C)C | CI | 0 |
Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OC3C(=O)NO)C2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | CI | 0 |
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