smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC1=NNC(=N)NC1=CC(Sc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl | CI | 0 |
COC(=O)C1=CC2C(=O)c3ccccc3C1(c1ccccc1)N2C1CCCCC1 | CI | 0 |
COC(=O)C1=C(C(=O)OC)C2(c3ccccc3)c3ccccc3C(=O)C1N2C1CCCCC1 | CI | 0 |
CCSc1cc(C(=O)OC)c2n(c1=O)CCCC2 | CI | 0 |
COC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(=O)n2c1CCCC2 | CI | 0 |
Clc1ccccc1-c1nc2cc(C34CC5CC(CC(C5)C3)C4)ccc2[nH]1 | CI | 0 |
Clc1ccc(-c2nc3cc(C45CC6CC(CC(C6)C4)C5)ccc3[nH]2)cc1 | CI | 0 |
CSc1nc(Nc2ccccc2Cl)c2c(=N)[nH]n(C)c2n1 | CI | 0 |
CSc1nc(Nc2cccc(C(F)(F)F)c2)c2c(=N)[nH]n(C)c2n1 | CI | 0 |
CSc1nc2c(c(N(C)C)n1)C=Nn1c(nc3ccccc31)S2 | CA | 1 |
CSc1nc(Cl)c2c(n1)Sc1nc3ccccc3n1N=C2 | CI | 0 |
CC(=O)OC1C#CC=CC#CCC2C(=O)NC12 | CI | 0 |
CC(=O)OC1C#CC=CC#CCC2C(=O)N(C(=O)OC(C)(C)C)C12 | CI | 0 |
CN1CCN(c2cc3[nH]c(-c4ccc(Cl)cc4)nc3cc2F)CC1 | CI | 0 |
Cc1ccc(-c2nc3cc(F)c(N4CCN(C)CC4)cc3[nH]2)cc1 | CI | 0 |
O=c1ccn(C2OC(CN(O)CCC3C(O)C(CO)OC3n3ccc(=O)[nH]c3=O)C(O)C2O)c(=O)[nH]1 | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(CCN(O)CC2OC(n3ccc(=O)[nH]c3=O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
COC(=O)c1ccc(C(=O)NC(Cc2ccc(Oc3cc(CC(NC(=O)c4ccccc4C(=O)OC)C(=O)OC)ccc3OC)cc2)C(=O)OC)cc1 | CI | 0 |
COC(=O)C(Cc1ccc(Oc2cc(CC(NC(=O)c3ccccc3)C(=O)OC)ccc2OC)cc1)NC(=O)c1ccccc1 | CI | 0 |
CCC1(c2ccc(OC)c(OC)c2)CCN(S(=O)(=O)c2ccc(C)cc2)C1 | CI | 0 |
COc1ccc(C2(CC(C)C)CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC | CI | 0 |
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C | CI | 0 |
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | CI | 0 |
O=C(CCCCCCCCC(=O)NN1C(=O)C(=Cc2ccc(O)c(O)c2)SC1c1c(O)ccc2ccccc12)NN1C(=O)C(=Cc2ccc(O)c(O)c2)SC1c1c(O)ccc2ccccc12 | CI | 0 |
COc1ccc(C=C2SC(c3c(O)ccc4ccccc34)N(NC(=O)CCCCCCCCC(=O)NN3C(=O)C(=Cc4ccc(OC)c(OC)c4)SC3c3c(O)ccc4ccccc34)C2=O)cc1OC | CI | 0 |
C=Cc1nc2nnc(CCCCCCCCc3nnc4nc(C=C)[nH]n34)n2[nH]1 | CI | 0 |
Cc1nc2nnc(CCCCCCCCc3nnc4nc(C)[nH]n34)n2[nH]1 | CI | 0 |
c1ccc(-c2nnc(CCCCCCCCc3nnc(-c4ccccc4)o3)o2)cc1 | CI | 0 |
COc1ccc(-c2nnc(CCCCCCCCc3nnc(-c4ccc(OC)cc4)o3)o2)cc1 | CI | 0 |
CCN(CC)c1nnc(CCCCCCCCc2nnc(N(CC)CC)o2)o1 | CI | 0 |
CNc1nnc(CCCCCCCCc2nnc(NC)o2)o1 | CI | 0 |
Nn1c(CCCCCCCCc2nnc(COc3ccc(Cl)cc3)n2N)nnc1COc1ccc(Cl)cc1 | CI | 0 |
Nn1c(CCCCCCCCc2nnc(COc3ccc(Cl)cc3Cl)n2N)nnc1COc1ccc(Cl)cc1Cl | CI | 0 |
O=C(COc1ccc(OCC(=O)N2C(=O)CN(c3ccc(Cl)cc3)C2=S)cc1)N1C(=O)CN(c2ccc(Cl)cc2)C1=S | CI | 0 |
COc1ccc(N2CC(=O)N(C(=O)COc3ccc(OCC(=O)N4C(=O)CN(c5ccc(OC)cc5)C4=S)cc3)C2=S)cc1 | CI | 0 |
[O-][Cl+3]([O-])([O-])[O-].c1ccn2c(N3CCCC3)[n+]3c4ccccc4n4c(N5CCCC5)[n+]5ccccc5c4c3c2c1 | CM | 1 |
O=[N+]([O-])c1ccc2c(c1)n1c(N3CCCC3)[n+]3ccccc3c1c1c3ccccn3c(N3CCCC3)[n+]21.[O-][Cl+3]([O-])([O-])[O-] | CI | 0 |
O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2n[nH]c(=O)n2-c2ccccc2)c(S)cc1Cl | CM | 1 |
Cc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3n[nH]c(=O)n3-c3ccccc3)c(S)cc2Cl)cc1 | CI | 0 |
O=C(O)CN1CCNCCN(CC(=O)O)CCN(CC(=O)O)CCNCC1 | CI | 0 |
O=P(O)(O)CN1CCNCCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCNCC1 | CI | 0 |
O=C(O)CN1CCN(CC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)CCN(CC(=O)O)CCN(CC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)CC1 | CI | 0 |
CC(C)(C)OC(=O)CN1CCN(CC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)CC1 | CI | 0 |
N=c1ccn(C2COC(CO)C2O)c(=O)[nH]1 | CI | 0 |
COC(OC)C1OC(CO)C(n2ccc(=N)[nH]c2=O)C1O | CI | 0 |
COC(=O)c1cc(C(=CC(=O)NC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(NC(=O)C=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | CI | 0 |
CCC1OC2C(CC=C(C)C)=C3OC(C)(O)C(C)(CC)C(O)C3=C3OC(=O)C=C1C32 | CI | 0 |
CCC1OC2C(CC=C(C)C)=C3OC(C)(O)C(C)(CC)C(OC(C)=O)C3=C3OC(=O)C=C1C32 | CI | 0 |
Cc1oc(N)c(S(=O)(=O)c2ccc(Cl)cc2)c1C | CI | 0 |
CC(=O)Nc1oc(C)c(C)c1S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
Cc1c(S(=O)(=O)c2ccccc2)c(N)n(CCN(C)C)c1C | CI | 0 |
CC(=O)Nc1c(S(=O)(=O)c2ccccc2)c(C)c(C)n1CCN(C)C | CI | 0 |
Cc1c(S(=O)(=O)c2ccccc2)c(N)n(Cc2ccccc2)c1C | CI | 0 |
CC(=O)Nc1c(S(=O)(=O)c2ccccc2)c(C)c(C)n1Cc1ccccc1 | CI | 0 |
CC(=O)O.Nc1nc(N)c(C2=CCNCC2)c(O)n1 | CI | 0 |
CC(=O)O.CN1CC=C(c2c(N)nc(N)nc2O)CC1 | CI | 0 |
COc1cc2c(c(O)c1OC)C(O)C1CCC(=O)N1C2c1cccc2ccccc12 | CI | 0 |
COc1cc2c(c(O)c1OC)CC1CCC(=O)N1C2c1cccc2ccccc12 | CI | 0 |
COc1cc(C2c3cccc4cccc(c34)C3CCC(=O)N32)cc(OC)c1O | CI | 0 |
COc1cc(C2c3cccc4cccc(c34)C3CCC(=O)N32)cc(O)c1O | CM | 1 |
COc1cc2c(c(O)c1OC)C(=O)C1CCC(=O)N1C2c1cccc2ccccc12 | CI | 0 |
COc1cc2c(c(O)c1O)C(=O)C1CCC(=O)N1C2c1cccc2ccccc12 | CI | 0 |
COc1cc(C2c3c(ccc4ccccc34)C(=O)C3CCC(=O)N32)cc(OC)c1OC | CI | 0 |
COc1cc(C2c3c(ccc4ccccc34)C(=O)C3CCC(=O)N32)cc(OC)c1O | CI | 0 |
COC(=O)C1CCC(=O)N1C(c1cc(OC)c(OC)c(OC)c1)c1cccc2ccccc12 | CI | 0 |
COc1cc(C(c2cccc3ccccc23)N2C(=O)CCC2C(=O)O)cc(OC)c1OC | CI | 0 |
Nc1ncnc2c1ncn2C1CCC(CO)OC1 | CI | 0 |
Nc1nc(O)c2ncn(C3CCC(CO)OC3)c2n1 | CI | 0 |
Clc1ccc(C(Cc2ccccc2)c2c(Cl)nc(N3CCNCC3)nc2Cl)cc1 | CI | 0 |
Clc1ccc(C(Cc2cccc(Cl)c2)c2c(Cl)nc(N3CCNCC3)nc2Cl)cc1 | CI | 0 |
CN(C)c1c(C2OC(CO)C(O)C2O)c(=O)c1=O | CI | 0 |
CN(C)c1c(C2CC(O)C(CO)O2)c(=O)c1=O | CI | 0 |
O=c1c(O)c(-c2cc(O)c(O)cc2O)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 | CI | 0 |
CC(=O)Oc1cc(-c2oc3cc(OC(C)=O)c(C4OC(CO)C(O)C(O)C4O)c(OC(C)=O)c3c(=O)c2O)c(OC(C)=O)cc1O | CI | 0 |
CCN(CC)CCOC(=O)c1cc2ccccc2n1-c1ccccc1.Cl | CI | 0 |
CC(CN(C)C)OC(=O)c1cc2ccccc2n1-c1ccccc1.Cl | CI | 0 |
C=C(CCOC)CCC1CCCCC(=C)C1O | CI | 0 |
C=C(CCOC)CCC1CCCCC(=C)C1OC(C)=O | CI | 0 |
C=CCC1C(=O)C2(O[Si](C(C)C)(C(C)C)C(C)C)CCC1CC2NC(=O)OCC(Cl)(Cl)Cl | CI | 0 |
COC(=O)NC1CC2CCC1(O[Si](C(C)C)(C(C)C)C(C)C)C(=O)C2 | CI | 0 |
COC(=O)C1CC2(C)C=CC1N(C(=O)OCc1ccccc1)C2 | CI | 0 |
COC(=O)C1CC2C=CC1N(C(=O)OCc1ccccc1)C2 | CI | 0 |
CCOC(=O)N1CC2(C)C=CC1C(C(=O)OC)C2 | CI | 0 |
CCOC(=O)N1CC2(C(=O)OC)C=CC1C(C(=O)OC)C2 | CI | 0 |
CCOC(=O)c1cc(C2CCN(c3ccccc3)C2=O)c(C(=O)C=C(C)O)[nH]1 | CI | 0 |
CCOC(=O)c1cc(C2CCN(c3ccccc3)C2=O)c(C(=O)C=C(C)N)[nH]1 | CM | 1 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1CC=[N+]([O-])CC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
Cc1cn(C2CC(CC=[N+]([O-])CC3OC(n4cc(C)c(=O)[nH]c4=O)CC3O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C12NC(C(=O)O)CS2 | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C12NC(C(N)=O)CS2 | CI | 0 |
COCn1c(C(=O)c2ccccc2)c(C)c(=O)[nH]c1=O | CM | 1 |
Cc1c(C(=O)c2ccccc2)n(COCCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | CI | 0 |
CCN(CCN(CC)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 | CI | 0 |
N#CCCN(CCN(CCC#N)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 | CI | 0 |
N#CCCN(CCCN(C(=O)Nc1ccc(NC(=O)N(CCCN(CCC#N)C(N)=O)c2ccccc2)cc1)c1ccccc1)C(N)=O | CI | 0 |
N#CCCN(C(=O)Nc1ccc(NC(=O)N(CCC#N)c2ccccc2)cc1)c1ccccc1 | CI | 0 |
COc1nc(N)c(NC2OC(CO)C(O)C2O)c(O)n1 | CI | 0 |
CSc1nc(N)c(NC2OC(CO)C(O)C2O)c(O)n1 | CM | 1 |
Cc1ccc(S(=O)(=O)NN=C2C=CC3(CC2)C(=O)N(C)c2ccccc23)cc1 | CI | 0 |
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