smiles stringlengths 11 267 | CMPD_CHEMBLID stringlengths 7 13 | exp float64 -1.5 4.5 |
|---|---|---|
COc1cc(OC)c(cc1NC(=S)NCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23 | CHEMBL1951074 | -1.04 |
COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)N2C(C)CCc3ccccc23 | CHEMBL1951073 | 1.97 |
COc1cc(O)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23 | CHEMBL2207596 | -0.27 |
COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23 | CHEMBL1951079 | -0.87 |
COc1cc(OC)c(cc1NC(=O)NCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23 | CHEMBL1951075 | -1.02 |
COC(=O)c1ccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)cc1 | CHEMBL226959 | 1.17 |
CC(C)(C)NC(=O)Nc1cccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)c1 | CHEMBL226780 | 1.77 |
COC(=O)c1ccc(cc1)C(C)N2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3 | CHEMBL226960 | 1.3 |
COCCNC(=O)c1cccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)c1 | CHEMBL227148 | 1.2 |
CN(C)C(=O)Nc1ccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)cc1 | CHEMBL227198 | 1.1 |
COC(=O)c1cccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)c1 | CHEMBL389911 | 1.1 |
OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O | CHEMBL580 | 2.38 |
CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+](=O)[O-] | CHEMBL13280 | 2.1 |
CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13 | CHEMBL12 | 2.69 |
[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1 | CHEMBL452 | 3.72 |
CC(C)[C@@H]1N=C(c2ccccc2)c3ccccc3NC1=O | CHEMBL1683689 | 3.05 |
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13 | CHEMBL968 | 2.38 |
C=CCOc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5 | CHEMBL1669161 | 3 |
CC(C)Oc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5 | CHEMBL1669159 | 3 |
CC(C)COc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5 | CHEMBL1669160 | 3.8 |
COc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5 | CHEMBL1669156 | 2.3 |
CCOc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5 | CHEMBL1669158 | 2.8 |
Oc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5 | CHEMBL1669157 | 2.4 |
FC(F)(F)c1cc(COCC(N2CCNCC2)c3cccc(Cl)c3)cc(c1)C(F)(F)F | CHEMBL419742 | 4.2 |
Fc1cccc(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3 | CHEMBL139088 | 3.2 |
COc1cccc(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3 | CHEMBL108200 | 3.1 |
FC(F)(F)c1cc(COCC(N2CCNCC2)c3ccccc3)cc(c1)C(F)(F)F | CHEMBL109937 | 2.9 |
Fc1ccc(cc1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3 | CHEMBL109514 | 3 |
Brc1cc(Br)cc(COC[C@@H](N2CCNCC2)c3ccccc3)c1 | CHEMBL108667 | 2.8 |
CO[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4cc5OCCOc5cn4 | CHEMBL2165054 | 0.63 |
COc1ccc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1 | CHEMBL1916539 | 1.31 |
O[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4cc5OCCOc5cn4 | CHEMBL2164741 | 0.45 |
COc1ccc2C(=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1)C | CHEMBL1916540 | 1.72 |
CO[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4cc5OCCOc5cn4 | CHEMBL2165058 | 1.05 |
O[C@@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4cc5OCCOc5cn4 | CHEMBL2164740 | 0.46 |
c1ccc2ncncc2c1 | CHEMBL301359 | 1 |
COc1ccc2c(C)nc(NC(=N)N)nc2c1 | CHEMBL581893 | -0.51 |
Nc1nc(N)c2cc(Br)ccc2n1 | CHEMBL6549 | 1.78 |
Nc1ncnc2ccccc12 | CHEMBL266128 | 1.26 |
Cc1cc2nc(NC(=N)N)nc(C)c2cc1C | CHEMBL528724 | 0.7 |
Cc1nc(NC(=N)N)nc2ccccc12 | CHEMBL602365 | -0.49 |
CCCc1cc(Nc2nc(NCc3onc(C)c3)ncc2Br)n[nH]1 | CHEMBL2088094 | 3.63 |
COCCCc1cc(Nc2nc(NCc3onc(C)c3)ncc2Br)n[nH]1 | CHEMBL2088093 | 3.07 |
Cc1cc(CNc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)on1 | CHEMBL2088091 | 2.92 |
COCCCc1cc(Nc2ccnc(NCc3onc(C)c3)n2)n[nH]1 | CHEMBL2088099 | 2.04 |
Cc1cc(CNc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)on1 | CHEMBL2088097 | 2.68 |
Cc1cc(CNc2nccc(Nc3cc(C)[nH]n3)n2)on1 | CHEMBL2088098 | 1.86 |
COc1cccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2)c1 | CHEMBL1945044 | 0.91 |
COc1ccccc1CN(C)Cc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2 | CHEMBL1945291 | 1.52 |
COc1ccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2)cc1 | CHEMBL1945289 | 0.86 |
O[C@@H](CNCCc1cccc(CNCc2ccccc2Cl)c1)c3ccc(O)c4NC(=O)Sc34 | CHEMBL1945041 | 1.85 |
O[C@@H](CNCCc1cccc(CNCc2ccccc2F)c1)c3ccc(O)c4NC(=O)Sc34 | CHEMBL1945042 | 0.69 |
CCOc1ccccc1CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2 | CHEMBL1945290 | 1.13 |
Oc1cccc(c1)N2C(=O)c3ccc(O)cc3C2=O | CHEMBL388473 | 2 |
Cc1cc(O)ccc1N2C(=O)c3ccc(O)cc3C2=O | CHEMBL242818 | 2 |
Oc1ccc(N2C(=O)c3ccc(O)cc3C2=O)c(F)c1 | CHEMBL451496 | 2.1 |
Oc1ccc(cc1)N2C(=O)c3ccccc3C2=O | CHEMBL388474 | 2 |
Oc1ccc(cc1)N2C(=O)c3ccc(O)cc3C2=O | CHEMBL234524 | 1.8 |
Oc1ccc2C(=O)N(C(=O)c2c1)c3ccccc3 | CHEMBL276030 | 2.3 |
Cc1ncc(CO)c(CO)c1O | CHEMBL1364 | -0.58 |
CC(C)NNC(=O)c1ccncc1 | CHEMBL92401 | 0.33 |
CCc1cc(ccn1)C(=S)N | CHEMBL1441 | 1.52 |
CC(=O)Nc1ccccn1 | CHEMBL12132 | 0.5 |
Cc1cc(C)nc(N)c1 | CHEMBL59925 | 0.85 |
NNC(=O)c1ccncc1 | CHEMBL64 | -0.57 |
Cc1c(Oc2ccc(Cl)cc2)c3cc(ccc3n1CC(=O)O)C(F)(F)F | CHEMBL1917455 | 2.28 |
CC(=O)Nc1cccc2c1c(Oc3ccc(Cl)cc3)c(C)n2CC(=O)O | CHEMBL1917457 | -1.41 |
CCS(=O)(=O)Nc1cccc2c1c(Oc3ccc(Cl)cc3)c(C)n2CC(=O)O | CHEMBL1917459 | -0.29 |
Cc1c(Oc2ccc(Cl)cc2)c3cc(F)ccc3n1CC(=O)O | CHEMBL1917454 | 1.26 |
CCS(=O)(=O)c1ccc(Oc2c(C)n(CC(=O)O)c3ccc(cc23)C(F)(F)F)cc1 | CHEMBL1917458 | 0.29 |
Cc1c(Oc2ccc(Cl)cc2)c3c(NS(=O)(=O)C)cccc3n1CC(=O)O | CHEMBL1917456 | -0.98 |
CCCCN(CCNC[C@H](O)c1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3 | CHEMBL1800660 | 2.51 |
CCCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3 | CHEMBL1800657 | 2.23 |
CCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3 | CHEMBL1800656 | 1.92 |
CN(CCNC[C@H](O)c1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3 | CHEMBL1800472 | 1.21 |
CCCCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3 | CHEMBL1800659 | 3 |
CC(C)N(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3 | CHEMBL1800658 | 2.33 |
COc1ccc(cc1C(=O)N)c2ccc3c(nc(nc3n2)N4CCOC[C@@H]4C)N5CCOC[C@@H]5C | CHEMBL2336320 | 2.82 |
C[C@@H]1CN(C[C@H](C)O1)c2nc(N3CCOC[C@@H]3C)c4ccc(nc4n2)c5ccccc5 | CHEMBL2336331 | 3.75 |
COc1ccc(cc1CNCCO)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5 | CHEMBL2336327 | 1.31 |
CNCc1cccc(c1)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5 | CHEMBL2336329 | 1.26 |
C[C@H]1COCCN1c2nc(N3CCOC[C@@H]3C)c4ccc(nc4n2)c5cccc(c5)C(=O)NCCO | CHEMBL2336326 | 2.49 |
COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5 | CHEMBL1078983 | 3.25 |
O[C@@H](CNCCSCCCNCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23 | CHEMBL1807823 | 0.12 |
O[C@@H](CNCCSCCCNCCc1cccc(c1)C(F)(F)F)c2ccc(O)c3NC(=O)Sc23 | CHEMBL1807826 | 1.21 |
O[C@@H](CNCCSCCCNCCc1cccc(Cl)c1Cl)c2ccc(O)c3NC(=O)Sc23 | CHEMBL1807829 | 2.2 |
O[C@@H](CNCCSCCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23 | CHEMBL1807827 | 0.98 |
CCc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)cc1 | CHEMBL1807824 | 0.86 |
CCOc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)cc1 | CHEMBL1807825 | 0.41 |
COc1ccc(cc1OC)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N | CHEMBL2171993 | 1.4 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4ccccc4 | CHEMBL2171991 | 1.99 |
Fc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N | CHEMBL2070936 | 2.12 |
COc1ccc(cc1OC)N2CCN([C@H](C)C2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N | CHEMBL2172005 | 1.85 |
C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccccc4 | CHEMBL2172007 | 2.35 |
COc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N | CHEMBL2171992 | 1.74 |
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccc(cc3)S(=O)(=O)C)cn2 | CHEMBL2086650 | 3.27 |
C[C@H]1CN(CCN1c2ncc(OCc3ccc(cc3)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C | CHEMBL2086659 | 3.5 |
C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3)C#N)cn2)C(=O)OC(C)(C)C | CHEMBL2086670 | 2.89 |
C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3C#N)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C | CHEMBL2086673 | 3.3 |
C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C | CHEMBL2086660 | 3.6 |
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