smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CN(C)C(=O)N1NC(c2ccccc2)C1c1ccccc1 | CI | 0 |
Cc1ccc(Cc2n[nH]c(=S)[nH]2)cc1 | CI | 0 |
S=c1[nH]nc(Cc2ccc(Cl)cc2)[nH]1 | CI | 0 |
N#CC1Cc2cc3c(cc21)OCO3 | CI | 0 |
NC(=O)C1Cc2cc3c(cc21)OCO3 | CI | 0 |
COc1ccc(CC2Cc3ccccc3CC(=O)N2)cc1OC | CI | 0 |
COc1cccc(CC2Cc3ccccc3CC(=O)N2)c1 | CI | 0 |
COc1ccc(CCNC(=O)C2CCCCC2CCO)cc1OC | CI | 0 |
O=C(NCCc1ccccc1)C1CCCCC1CCO | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nc(=N)nc3[nH]c4ccccc4n23)c(S)cc1Cl | CM | 1 |
Cc1cc2[nH]c3nc(=N)nc(NS(=O)(=O)c4cc(C)c(Cl)cc4S)n3c2cc1C | CM | 1 |
Cc1cc(S(=O)(=O)Nc2nnc3c4ccccc4ccn23)c(S)cc1Cl | CM | 1 |
O=S(=O)(Nc1nnc2c3ccccc3ccn12)c1ccc(F)cc1S | CM | 1 |
NNC(=O)c1c(SCc2ccccc2)nc2c3ccccc3ccn12 | CI | 0 |
CCOC(=O)c1c(SCc2ccccc2)nc2c3ccccc3ccn12 | CI | 0 |
CC(C)(C)[Si](C)(C)OC1CCOC1(O)c1ccccn1 | CI | 0 |
OC1CCOC1(O)c1ccccn1 | CI | 0 |
COc1ccc(N2CCOCC2)cc1 | CI | 0 |
N#Cc1ccc(N2CCOCC2)cc1 | CI | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)c2nc3ccccc3c(=O)o2)cc1 | CI | 0 |
O=C(NC(=Cc1ccccc1)c1nc2ccccc2c(=O)o1)c1ccccc1 | CI | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc(C=Cc2ccccc2)cc1)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=c1oc2cc(O)ccc2c(O)c1C(c1ccc(C=Cc2ccccc2)cc1)c1c(O)c2ccc(O)cc2oc1=O | CI | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc2ccccc2c1)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=c1oc2cc(O)ccc2c(O)c1C(c1ccc2ccccc2c1)c1c(O)c2ccc(O)cc2oc1=O | CI | 0 |
CS[c-]1c(C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1=O | CI | 0 |
Cc1cc2c(cc1C)[n+](=O)[c-](C#N)c(NCCCN(C)C)[n+]2[O-].Cl | CI | 0 |
[N-]=[N+]=N[IH2]1OC(C(F)(F)F)(C(F)(F)F)c2ccccc21 | CI | 0 |
N#C[IH2]1OC(C(F)(F)F)(C(F)(F)F)c2ccccc21 | CI | 0 |
CN(C)c1nc2oc(-c3ccccc3)c(-c3ccccc3)c2c2nncn12 | CI | 0 |
Cc1nnc2c3c(-c4ccccc4)c(-c4ccccc4)oc3nc(N(C)C)n12 | CI | 0 |
CN(C)c1nc(Cl)c2c(-c3ccccc3)c(-c3ccccc3)oc2n1 | CI | 0 |
CN(C)c1nc(NN)c2c(-c3ccccc3)c(-c3ccccc3)oc2n1 | CI | 0 |
Cc1oc2nc(N(C)C)n3cnnc3c2c1C | CI | 0 |
Cc1oc2nc(N(C)C)n3c(C)nnc3c2c1C | CI | 0 |
Cc1oc2nc(N(C)C)nc(Cl)c2c1C | CI | 0 |
Cc1oc2nc(N(C)C)nc(NN)c2c1C | CI | 0 |
O=C(NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)CCCc1ccccc1)CCCc1ccccc1)C(F)(F)F | CI | 0 |
NCCCN(CCCCN(CCCN)CCCc1ccccc1)CCCc1ccccc1.O=C(O)C(F)(F)F | CI | 0 |
O=C(OCc1ccccc1)N(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)OCc1ccccc1)CCCNC(=O)C(F)(F)F | CI | 0 |
NCCCN(CCCCN(CCCN)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
O=C(NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)Cc1ccccc1)Cc1ccccc1)C(F)(F)F | CI | 0 |
NCCCN(CCCCN(CCCN)Cc1ccccc1)Cc1ccccc1.O=C(O)C(F)(F)F | CI | 0 |
CC(C)(C)OC(=O)N(CCCCNCc1ccc2ccccc2c1)CCCNCc1ccc2ccccc2c1 | CI | 0 |
O=C(O)C(F)(F)F.c1ccc2cc(CNCCCCNCCCNCc3ccc4ccccc4c3)ccc2c1 | CI | 0 |
CC(C)(C)OC(=O)N(CCCCNC(=O)OCc1ccccc1)CCCNC(=O)OCc1ccccc1 | CI | 0 |
O=C(NCCCCNCCCNC(=O)OCc1ccccc1)OCc1ccccc1 | CI | 0 |
CC(=O)Nc1ccc(S(=O)(=O)[N-]C2C(=O)c3ccccc3C(=O)C2[n+]2ccccc2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)[N-]C2C(=O)c3ccccc3C(=O)C2[n+]2cccc(C(N)=O)c2)cc1 | CI | 0 |
Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCCCC2)cc1 | CI | 0 |
O=S(=O)(Nc1nc2ccccc2nc1N1CCCCCC1)c1ccccc1 | CI | 0 |
CCOC(=O)c1cc2cc(Cc3ccc4[nH]c(C(=O)OCC)cc4c3)ccc2[nH]1 | CI | 0 |
c1cc2cc(Cc3ccc4[nH]ccc4c3)ccc2[nH]1 | CI | 0 |
O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccccc1[N+](=O)[O-] | CI | 0 |
CN(C)c1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | CI | 0 |
Nc1nc(Cl)cc(Nc2ccc3c(c2)CCC3)n1 | CI | 0 |
COc1cc(Nc2ccc3c(c2)CCC3)nc(OC)n1 | CI | 0 |
CCOC(=O)C1(C(N)=O)C(=O)c2ccncc2C1=O | CI | 0 |
N#CC1(C#N)C(=O)c2ccncc2C1=O | CI | 0 |
CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OCC1OC(N2C=CC(N)NC2=O)CC1F | CA | 1 |
CC(C)(C)C(=O)OCOP(=O)(O)OCC1CCC(N2C=CC(N)NC2=O)O1 | CA | 1 |
Cl.O=C(OCC1CCCN2CCCCC12)c1ccc(Cl)cc1 | CI | 0 |
O=C(O)c1ccccc1C(=O)OCC1CCCN2CCCCC12 | CI | 0 |
C1=C(c2ccccc2)NC2=NC3CCCCC3N2C1c1ccccc1 | CI | 0 |
Clc1ccc(C2=CC(c3ccccc3)N3C(=NC4CCCCC43)N2)cc1 | CI | 0 |
COc1ccccc1-c1n[nH]c(-c2ccccc2O)n1 | CI | 0 |
Oc1ccccc1-c1n[nH]c(-c2ccccc2O)n1 | CI | 0 |
O=C1C=CC=CC1=C1N=C(c2ccccc2OCC(=O)c2ccccc2)SS1 | CI | 0 |
O=C1C=CC=CC1=C1N=C(c2ccccc2OCC(=O)c2ccc(Br)cc2)SS1 | CI | 0 |
Cc1nn(C2OC(CO)C(O)C(F)C2O)c(=O)[nH]c1=O | CI | 0 |
O=c1cnn(C2OC(CO)C(O)C(F)C2O)c(=O)[nH]1 | CI | 0 |
Cc1ccc(-n2nncc2[Si](C)(C)C)s1 | CI | 0 |
Cc1ccc(-n2cc([Si](C)(C)C)nn2)s1 | CI | 0 |
O=[N+]([O-])c1ccc(-n2cnc3c(O)nc(O)nc32)nc1 | CI | 0 |
Nc1ncnc2c1ncn2-c1ccc([N+](=O)[O-])cn1 | CI | 0 |
O=C1NC(=O)C(Cc2cccc(OCc3ccccc3)c2)C(=O)N1 | CI | 0 |
COc1ccc(CC2C(=O)NC(=O)NC2=O)cc1OCc1ccccc1 | CI | 0 |
COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OCc1ccccc1 | CI | 0 |
CC(=O)OCCOCN1C(=O)NC(=O)C(=Cc2cccc(OCc3ccccc3)c2)C1=O | CI | 0 |
CC(CCc1nc(C#N)c(N)o1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C | CI | 0 |
CC(CCc1nc(C#N)c(N)o1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(=CC#N)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
CC(C)(C)[Si](C)(C)OC1C(=CC#N)C(n2ccc(=O)[nH]c2=O)OC1CO | CI | 0 |
COc1ccccc1C(=O)c1c(NCc2ccccc2)c(=O)c1=O | CI | 0 |
O=C(c1ccccc1F)c1c(NCc2ccccc2)c(=O)c1=O | CM | 1 |
CCN(CC)c1c(C(C)(C)C)c(=O)n2ccsc2c1OC(C)=O | CI | 0 |
CC(=O)Oc1c(OC(C)C)cc(=O)n2ccsc12 | CI | 0 |
Cc1ccc(C)n1-c1ccccc1C1C=Cn2c(=O)oc3c(OC(C)C)c(OC(C)C)c(O)c1c32 | CI | 0 |
COc1c(OC(C)C)c(OC(C)C)c2oc(=O)n3c2c1C(c1ccccc1-n1c(C)ccc1C)C=C3 | CI | 0 |
CC(C)Oc1c(O)c2c3c(oc(=O)n3C=CC2c2ccccc2)c1OC(C)C | CI | 0 |
CC(C)Oc1c(O)c2c3c(oc(=O)n3C=CC2c2ccccc2F)c1OC(C)C | CI | 0 |
COc1ccc(-c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)cc1 | CI | 0 |
CN(C)c1ccc(-c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)cc1 | CI | 0 |
N#CCc1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1 | CI | 0 |
Cc1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1 | CI | 0 |
N=c1oc2ccccc2cc1-c1nc(O)c2ccccc2n1 | CI | 0 |
CCN(CC)c1ccc2cc(-c3nc(O)c4ccccc4n3)c(=N)oc2c1 | CI | 0 |
CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1cccc(C)c1)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)(Nc1ccc(Cl)cc1C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)C(NCc1ccccc1)(NC(=O)c1ccccc1)C(F)(F)F | CI | 0 |
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