smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(NCCO)c1ccc(OCC(F)(F)F)nc1 | {
"ESOL (logS)": -5.2512826,
"LogP": 0.7448,
"Molecular Weight": 264.2029999999999,
"QED": 0.8226652513264889
} | C10H11F3N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO | {
"ESOL (logS)": -11.242285500000005,
"LogP": -0.49342999999999376,
"Molecular Weight": 518.5720000000002,
"QED": 0.03883808533656091
} | C20H38N8O8 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[4*]CCC[C@H]([4*])C(=O)NO', '[5*]NC(=N)N[N+](=O)[O-]'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([... |
CC(C)Cc1noc(C(C)NC(=O)c2cc(C(F)(F)F)n[nH]2)n1 | {
"ESOL (logS)": -6.7076776,
"LogP": 2.5010000000000003,
"Molecular Weight": 331.29799999999994,
"QED": 0.8772558158848673
} | C13H16F3N5O2 | ['[8*]CC(C)C', '[14*]c1noc([14*])n1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CC(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
CCOC(=O)C1=C(Nc2ccc(C)cc2)C(=O)N(CCO)C1c1ccccc1 | {
"ESOL (logS)": -8.680702400000001,
"LogP": 2.799920000000001,
"Molecular Weight": 380.44400000000013,
"QED": 0.7224166015916725
} | C22H24N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(N[5*])C(=O)N([10*])C1[13*]', '[16*]c1ccc(C)cc1', '[8*]CCO', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(N[5*])C(=O)N([10*])C1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(N[5*])C(=O)N([10*])C1[13*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[8*]CCO', '[1*]C(=O)C1=C(N[5*])C(=O)N([10*])C1[13*]', ['8', '10']], ['[1*]C(=O)C1=C(N[5*])C(=O)N([10*])C1[13*]', '[16*]c1ccccc1', ... |
CCCCCSc1scc(-c2ccc(O)c(O)c2)[n+]1C | {
"ESOL (logS)": -8.286729800000003,
"LogP": 3.933100000000004,
"Molecular Weight": 310.46400000000006,
"QED": 0.36759383237521875
} | C15H20NO2S2+ | ['[4*]CCCCC', '[11*]S[11*]', '[14*]c1csc([14*])[n+]1C', '[16*]c1ccc(O)c(O)c1'] | [['[4*]CCCCC', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1csc([14*])[n+]1C', ['11', '14']], ['[14*]c1csc([14*])[n+]1C', '[16*]c1ccc(O)c(O)c1', ['14', '16']]] |
CCC(C)(C#N)NC(=O)c1ccc(Br)cc1C | {
"ESOL (logS)": -5.695264000000001,
"LogP": 3.1796000000000015,
"Molecular Weight": 295.18,
"QED": 0.9307654200096521
} | C13H15BrN2O | ['[4*]C(C)(C#N)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C#N)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1C', ['6', '16']]] |
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cn1)N1Cc2ccncc2C1 | {
"ESOL (logS)": -7.509976600000002,
"LogP": 3.553600000000001,
"Molecular Weight": 462.45300000000015,
"QED": 0.6403175998427483
} | C21H17F3N4O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc(S(=O)(=O)c2cccc([16*])c2)cn1', '[8*]C(F)(F)F', '[5*]N1Cc2ccncc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccncc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(S(=O)(=O)c2cccc([16*])c2)cn1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc(S(=O)(=O)c2cccc([16*])c2)cn1', ['8', '16']]] |
CCCCCCCCCCCC(=O)NC1=NN(C)c2ncnc3c2c1cn3C1O[C@H](CO)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -12.292738199999999,
"LogP": 2.1913000000000005,
"Molecular Weight": 502.6160000000002,
"QED": 0.3232757627470955
} | C25H38N6O5 | ['[1*]C(=O)CCCCCCCCCCC', '[5*]NC1=NN(C)c2ncnc3c2c1cn3[9*]', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[1*]C(=O)CCCCCCCCCCC', '[5*]NC1=NN(C)c2ncnc3c2c1cn3[9*]', ['1', '5']], ['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[5*]NC1=NN(C)c2ncnc3c2c1cn3[9*]', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
CC(C)c1nc2ccccc2n1CC(=O)NCc1ccccc1 | {
"ESOL (logS)": -7.3718044,
"LogP": 3.4761000000000015,
"Molecular Weight": 307.397,
"QED": 0.7842404080196258
} | C19H21N3O | ['[8*]C(C)C', '[9*]n1c([14*])nc2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C(C)C', '[9*]n1c([14*])nc2ccccc21', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCCO)NCc1ccc(OCC(F)(F)F)nc1 | {
"ESOL (logS)": -6.149064999999999,
"LogP": 0.8142,
"Molecular Weight": 293.245,
"QED": 0.7246813607759954
} | C11H14F3N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCO', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
Cc1ccc(-c2ccc(Cl)nn2)cc1S(N)(=O)=O | {
"ESOL (logS)": -3.8534646,
"LogP": 1.7528199999999998,
"Molecular Weight": 283.74000000000007,
"QED": 0.9096225304121752
} | C11H10ClN3O2S | ['[16*]c1ccc(C)c(S(N)(=O)=O)c1', '[14*]c1ccc(Cl)nn1'] | [['[14*]c1ccc(Cl)nn1', '[16*]c1ccc(C)c(S(N)(=O)=O)c1', ['14', '16']]] |
O=C(c1nc(Cl)ccc1Cl)N1CCN2C(=O)NC[C@H]2C1 | {
"ESOL (logS)": -3.049932,
"LogP": 1.238,
"Molecular Weight": 315.1600000000001,
"QED": 0.7930813175317135
} | C12H12Cl2N4O2 | ['[1*]C([6*])=O', '[14*]c1nc(Cl)ccc1Cl', '[5*]N1CCN2C(=O)NC[C@H]2C1'] | [['[1*]C([6*])=O', '[5*]N1CCN2C(=O)NC[C@H]2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc(Cl)ccc1Cl', ['6', '14']]] |
COc1cc(OS(C)(=O)=O)ccc1-c1cn2ccnc(OC)c2n1 | {
"ESOL (logS)": -6.281778600000001,
"LogP": 1.7519,
"Molecular Weight": 349.3680000000001,
"QED": 0.6479902916118452
} | C15H15N3O5S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OS(C)(=O)=O', '[14*]c1cn2ccnc([14*])c2n1', '[3*]OC'] | [['[3*]OC', '[14*]c1cn2ccnc([14*])c2n1', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OS(C)(=O)=O', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1cn2ccnc([14*])c2n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
Clc1ccc2c(c1)N(CCC1CCCCN1)c1ccccc1S2 | {
"ESOL (logS)": -7.3836352000000005,
"LogP": 5.474900000000003,
"Molecular Weight": 344.91099999999994,
"QED": 0.7937767531266986
} | C19H21ClN2S | ['[5*]N1c2ccccc2Sc2ccc(Cl)cc21', '[4*]CC[8*]', '[13*]C1CCCCN1'] | [['[4*]CC[8*]', '[5*]N1c2ccccc2Sc2ccc(Cl)cc21', ['4', '5']], ['[4*]CC[8*]', '[13*]C1CCCCN1', ['8', '13']]] |
CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(C)(C)[C@H]3COc4ccc(Br)cc4[C@H]23)C1=O | {
"ESOL (logS)": -14.944256800000005,
"LogP": 7.489000000000007,
"Molecular Weight": 545.5140000000002,
"QED": 0.24368537345776572
} | C29H37BrO5 | ['CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(C)(C)[C@H]3COc4ccc(Br)cc4[C@H]23)C1=O'] | [] |
CN(C)c1cncc(N2CC3CCC(C2)N(CC2CC2)C3=O)n1 | {
"ESOL (logS)": -5.2948842,
"LogP": 1.3797999999999997,
"Molecular Weight": 315.42100000000005,
"QED": 0.8400653617549225
} | C17H25N5O | ['[5*]N(C)C', '[14*]c1cncc([14*])n1', '[5*]N1CC2CCC(C1)N([10*])C2=O', '[8*]C[8*]', '[15*]C1CC1'] | [['[5*]N(C)C', '[14*]c1cncc([14*])n1', ['5', '14']], ['[5*]N1CC2CCC(C1)N([10*])C2=O', '[14*]c1cncc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[5*]N1CC2CCC(C1)N([10*])C2=O', ['8', '10']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
O=C(O)CC(O)(CC(=O)O)C(=O)O.c1ccc(OCCN2CCOCC2)c(CCC2CCCCC2)c1 | {
"ESOL (logS)": -12.830555200000003,
"LogP": 2.6620000000000017,
"Molecular Weight": 509.59600000000063,
"QED": 0.33054501475627635
} | C26H39NO9 | ['O=C(O)CC(O)(CC(=O)O)C(=O)O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[8*]CC[8*]', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]CC[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCn1ncc(CNc2ncnc3c2NC(=O)CN3)c1C | {
"ESOL (logS)": -4.537265,
"LogP": 0.97752,
"Molecular Weight": 287.327,
"QED": 0.7753044911609644
} | C13H17N7O | ['[8*]CC', '[9*]n1ncc([16*])c1C', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncnc2c1NC(=O)CN2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c1NC(=O)CN2', ['5', '14']], ['[8*]CC', '[9*]n1ncc([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[9*]n1ncc([16*])c1C', ['8', '16']]] |
COc1c(OCC(C)(C)OC)ncnc1N1CC[C@@H](Oc2ccc([C@H](C)NC(C)=O)cc2)C1 | {
"ESOL (logS)": -11.469659800000002,
"LogP": 3.1438000000000015,
"Molecular Weight": 458.5590000000002,
"QED": 0.5802698199126473
} | C24H34N4O5 | ['[3*]OC', '[14*]c1ncnc([14*])c1[16*]', '[3*]O[3*]', '[4*]CC([4*])(C)C', '[3*]OC', '[5*]N1CC[C@@H]([15*])C1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])(C)C', ['3', '4']], ['[3*]OC', '[4*]CC([4*])(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc([14*])c1[16*]', ['3', '14']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[3*]OC', '[14*]c1ncnc([14*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c... |
O=P(O)(O)COCCn1cnc2c(S)ncnc21 | {
"ESOL (logS)": -4.847578200000001,
"LogP": 0.2668,
"Molecular Weight": 290.24100000000004,
"QED": 0.3134888917063696
} | C8H11N4O4PS | ['[3*]OCP(=O)(O)O', '[4*]CC[8*]', '[9*]n1cnc2c(S)ncnc21'] | [['[3*]OCP(=O)(O)O', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1cnc2c(S)ncnc21', ['8', '9']]] |
COc1ccccc1CC1CCCN1C(=O)c1scnc1C1CC1 | {
"ESOL (logS)": -7.841408800000002,
"LogP": 3.876400000000003,
"Molecular Weight": 342.46400000000006,
"QED": 0.8280747019160611
} | C19H22N2O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
Cc1nn(C)c2ncc(NC(=O)N(C)Cc3ccccc3F)cc12 | {
"ESOL (logS)": -5.699874200000001,
"LogP": 3.079720000000002,
"Molecular Weight": 327.363,
"QED": 0.8039264290054776
} | C17H18FN5O | ['[16*]c1cnc2c(c1)c(C)nn2C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnc2c(c1)c(C)nn2C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1cc(CNC(=O)c2ccc3cccnc3c2O)cc(OC)c1 | {
"ESOL (logS)": -6.995038600000001,
"LogP": 2.887600000000001,
"Molecular Weight": 338.3630000000001,
"QED": 0.7475596061781441
} | C19H18N2O4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2cccnc2c1O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cccnc2c1O', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']]] |
Cc1cc(C)n(-c2nc(-c3ccccc3)cc(N3CCCCCC3)n2)n1 | {
"ESOL (logS)": -6.610009400000003,
"LogP": 4.326540000000003,
"Molecular Weight": 347.46600000000024,
"QED": 0.7075111776934422
} | C21H25N5 | ['[9*]n1nc(C)cc1C', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1', '[5*]N1CCCCCC1'] | [['[5*]N1CCCCCC1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[9*]n1nc(C)cc1C', '[14*]c1cc([14*])nc([14*])n1', ['9', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
C[C@@H](O[C@H]1CN2C(=O)C=C(c3cc[n+]([O-])cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -10.988724000000005,
"LogP": 6.424800000000005,
"Molecular Weight": 580.5000000000002,
"QED": 0.19882285285117576
} | C29H23F7N2O3 | ['[4*][C@@H]([8*])C', '[3*]O[3*]', '[15*][C@H]1CN2C(=O)C=C(c3cc[n+]([O-])cc3)CC2[C@@H]1[15*]', '[16*]c1ccc(F)cc1', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*][C@@H]([8*])C', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CN2C(=O)C=C(c3cc[n+]([O-])cc3)CC2[C@@H]1[15*]', ['3', '15']], ['[4*][C@@H]([8*])C', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', ... |
O=C(NC1CCSc2ccccc21)c1cc2c(s1)CCC2 | {
"ESOL (logS)": -5.660201600000002,
"LogP": 4.203700000000003,
"Molecular Weight": 315.46300000000014,
"QED": 0.899492542673416
} | C17H17NOS2 | ['[1*]C([6*])=O', '[5*]NC1CCSc2ccccc21', '[14*]c1cc2c(s1)CCC2'] | [['[1*]C([6*])=O', '[5*]NC1CCSc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(s1)CCC2', ['6', '14']]] |
FC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1 | {
"ESOL (logS)": -8.556826800000003,
"LogP": 5.615700000000003,
"Molecular Weight": 432.4090000000001,
"QED": 0.39952111348805264
} | C23H15F3N6 | ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[14*]c1nn2ncccc2c1[16*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nn2ncccc2c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1ccnc([14*])n1', '[14*]c1nn2ncccc2c1[16*]', ['14', '16']]] |
C#CCOc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 | {
"ESOL (logS)": -8.508395600000004,
"LogP": 4.439780000000003,
"Molecular Weight": 403.4410000000001,
"QED": 0.4621781601242207
} | C26H17N3O2 | ['[4*]CC#C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1ccc(C#N)cc1'] | [['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1ccc(C#N)cc1', ['7', '7']], ['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[16*]c1cccc([16*])c1', ['9', '16']]] |
C[C@H]1[C@H](c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1 | {
"ESOL (logS)": -6.3817404000000035,
"LogP": 4.980700000000004,
"Molecular Weight": 352.88700000000017,
"QED": 0.8160310410569762
} | C17H21ClN2O2S | ['[10*]N1C(=O)S[C@@H]([13*])[C@@H]1C', '[16*]c1ccc(Cl)cc1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[10*]N1C(=O)S[C@@H]([13*])[C@@H]1C', ['1', '10']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[10*]N1C(=O)S[C@@H]([13*])[C@@H]1C', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
CN1CC[C@@H](N(C)C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)s3)C2)C1 | {
"ESOL (logS)": -8.334157600000003,
"LogP": 4.3361000000000045,
"Molecular Weight": 494.58300000000014,
"QED": 0.6356615448011692
} | C24H29F3N4O2S | ['[15*][C@@H]1CCN(C)C1', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N1CC[C@@H]([15*])C1', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[C@@H]([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*][C@@H]1CCN(C)C1', ['5', '15']], ['[5*]N([5*])C', '[5*]N1CC[C@@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']],... |
O=C1C=C(Nc2ccccc2Br)C(=O)C=C1Nc1ccccc1Br | {
"ESOL (logS)": -8.115082800000001,
"LogP": 4.655200000000002,
"Molecular Weight": 448.11400000000003,
"QED": 0.6691578470205984
} | C18H12Br2N2O2 | ['[5*]NC1=CC(=O)C(N[5*])=CC1=O', '[16*]c1ccccc1Br', '[16*]c1ccccc1Br'] | [['[5*]NC1=CC(=O)C(N[5*])=CC1=O', '[16*]c1ccccc1Br', ['5', '16']], ['[5*]NC1=CC(=O)C(N[5*])=CC1=O', '[16*]c1ccccc1Br', ['5', '16']]] |
O=C(O)/C=C/C=C/CC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1 | {
"ESOL (logS)": -11.139741000000003,
"LogP": 2.971000000000002,
"Molecular Weight": 422.9050000000002,
"QED": 0.26216378265865325
} | C22H27ClO6 | ['[7*]=CC(=O)O', '[7*]=CC=[7*]', '[7*]=CCC[8*]', '[7*]=C[C@@H]1[C@@H]([15*])[C@@H](O)C[C@H]1O', '[4*]C[C@H](O)C=[7*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]C[C@H](O)C=[7*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[7*]=CC(=O)O', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=CCC[8*]', ['7', '7']], ['[7*]=C[C@@H]1[C@@H]([15*])[C@@H](O)C[C@H]1O', '[4*]C[C@H](O)C=[7*]', ['7', '7']], ['[7*]=CCC[8*]', '[7*]=C[C@@H]1[C@@H]([15*])... |
O=[N+]([O-])c1ccc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n2nnnc12 | {
"ESOL (logS)": -8.228769600000003,
"LogP": 3.841700000000004,
"Molecular Weight": 440.40300000000013,
"QED": 0.23493250398551788
} | C23H17N6O2P | ['O=[N+]([O-])c1ccc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n2nnnc12'] | [] |
CCOc1ccccc1-c1cncc(C(CC(=O)O)c2nnc(C)o2)c1 | {
"ESOL (logS)": -8.9194952,
"LogP": 3.4453200000000015,
"Molecular Weight": 353.37800000000004,
"QED": 0.6943690399181927
} | C19H19N3O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[16*]c1cncc([16*])c1', '[8*]C([8*])CC(=O)O', '[14*]c1nnc(C)o1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C([8*])CC(=O)O', '[14*]c1nnc(C)o1', ['8', '14']], ['[8*]C([8*])CC(=O)O', '[16*]c1cncc([16*])c1', ['8', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1cncc([16*])c1', ['16', '16']]] |
CCSc1cc(C(=O)Nc2cc(C)on2)ccn1 | {
"ESOL (logS)": -5.764258000000001,
"LogP": 2.742320000000001,
"Molecular Weight": 263.322,
"QED": 0.8589241710740821
} | C12H13N3O2S | ['[4*]CC', '[11*]S[11*]', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[11*]S[11*]', '[14*]c1cc([16*])ccn1', ['11', '14']]] |
CC(Sc1nnc(CO)n1C1CC1)c1ncc(C(C)(C)C)o1 | {
"ESOL (logS)": -7.054873800000002,
"LogP": 3.244100000000002,
"Molecular Weight": 322.4340000000001,
"QED": 0.8515732982808965
} | C15H22N4O2S | ['[4*]C([8*])C', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[8*]CO', '[15*]C1CC1', '[14*]c1cnc([14*])o1', '[8*]C(C)(C)C'] | [['[4*]C([8*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[14*]c1cnc([14*])o1', ['8', '14']], ['[8*]CO', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1cnc([14*])o1', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
CC(C)CCNC(=O)CN1C(=O)C2CCCN2C(=O)c2ccccc21 | {
"ESOL (logS)": -6.539310400000001,
"LogP": 1.8001,
"Molecular Weight": 343.427,
"QED": 0.8862116556074944
} | C19H25N3O3 | ['[4*]CCC(C)C', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)C2CCCN2C(=O)c2ccccc21'] | [['[1*]C(=O)CN1C(=O)C2CCCN2C(=O)c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']]] |
Cc1ccc(CNC(=O)Nc2cccs2)cc1 | {
"ESOL (logS)": -5.451555600000001,
"LogP": 3.3782200000000016,
"Molecular Weight": 246.33500000000004,
"QED": 0.8561028760015637
} | C13H14N2OS | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccs1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
C#CCOc1cccc(CNC(=O)c2ccncc2F)c1 | {
"ESOL (logS)": -6.401099,
"LogP": 2.1627,
"Molecular Weight": 284.28999999999996,
"QED": 0.8560372731089968
} | C16H13FN2O2 | ['[4*]CC#C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COC(=O)CCCSc1nc(C)nc2sc(C)c(C)c12 | {
"ESOL (logS)": -7.3757246000000025,
"LogP": 3.6618600000000026,
"Molecular Weight": 310.44400000000013,
"QED": 0.3649551218149841
} | C14H18N2O2S2 | ['[3*]OC', '[1*]C(=O)CCC[4*]', '[11*]S[11*]', '[14*]c1nc(C)nc2sc(C)c(C)c12'] | [['[1*]C(=O)CCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)nc2sc(C)c(C)c12', ['11', '14']]] |
Cc1cc(C(=O)Nc2nnc(-c3ccco3)o2)c(C)o1 | {
"ESOL (logS)": -5.050933800000001,
"LogP": 2.7917400000000008,
"Molecular Weight": 273.248,
"QED": 0.7880176983923112
} | C13H11N3O4 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1ccco1', ['14', '14']]] |
O=C(Nc1ccc2c(c1)OCCO2)c1cc2ccccn2n1 | {
"ESOL (logS)": -4.2402616,
"LogP": 2.3578,
"Molecular Weight": 295.29799999999994,
"QED": 0.7879545243526248
} | C16H13N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', '[14*]c1cc2ccccn2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccn2n1', ['6', '14']]] |
CCNc1c(NS(=O)(=O)c2ccc(Br)s2)c(=O)oc2ccccc12 | {
"ESOL (logS)": -8.099013400000002,
"LogP": 3.8496000000000015,
"Molecular Weight": 429.3170000000001,
"QED": 0.6019272835100659
} | C15H13BrN2O4S2 | ['[4*]CC', '[5*]N[5*]', '[16*]c1c([16*])c2ccccc2oc1=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)s1'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)s1', ['5', '12']], ['[5*]N[5*]', '[16*]c1c([16*])c2ccccc2oc1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c2ccccc2oc1=O', ['5', '16']]] |
COc1cc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)ccn1 | {
"ESOL (logS)": -8.9043234,
"LogP": 2.9967000000000006,
"Molecular Weight": 428.45200000000017,
"QED": 0.4121220105989748
} | C23H20N6O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[6*]C(N)=O', '[14*... |
CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[nH]1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccncc1 | {
"ESOL (logS)": -18.705885800000004,
"LogP": 1.9476000000000055,
"Molecular Weight": 736.919,
"QED": 0.10422142149864234
} | C37H56N10O6 | ['[1*]C(=O)C(=O)C([4*])CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC2CCCC2[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)CCCC[8*]', '[14*]c1nnn[nH]1', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CC2CCCC2[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)C([4*])CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)C([4*])CCC', '[5*]N[5*]', ... |
COc1ccc(N(C)S(=O)(=O)c2cn[nH]c2)cc1OC | {
"ESOL (logS)": -5.776243200000001,
"LogP": 1.252,
"Molecular Weight": 297.33600000000007,
"QED": 0.8975780727736449
} | C12H15N3O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cn[nH]c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cn[nH]c1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
COc1cc(CNC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)cc(OC)c1O | {
"ESOL (logS)": -9.703559100000003,
"LogP": 3.7160900000000026,
"Molecular Weight": 505.55200000000025,
"QED": 0.32809661932304
} | C26H23N3O6S | ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(O)c([16*])c(=O)n([9*])c1=S', '[16*]c1ccccc1', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(O)c([16*])c(=O)n([9*])c1=S', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])c(O)c([16*])c1',... |
C#C[C@]1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C | {
"ESOL (logS)": -3.6896800000000014,
"LogP": 3.6126000000000023,
"Molecular Weight": 296.4100000000001,
"QED": 0.7180018360911579
} | C20H24O2 | ['C#C[C@]1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C'] | [] |
CCCC(C)N(C)C(=O)c1cc(F)c(NC)c(F)c1 | {
"ESOL (logS)": -7.076275600000001,
"LogP": 3.267100000000002,
"Molecular Weight": 270.323,
"QED": 0.8902766026934033
} | C14H20F2N2O | ['[4*]C(C)CCC', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cc(F)c([16*])c(F)c1', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)CCC', '[5*]N([5*])C', ['4', '5']], ['[5*]NC', '[16*]c1cc(F)c([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)c([16*])c(F)c1', ['6', '16']]] |
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1C(F)(F)F | {
"ESOL (logS)": -7.571991400000001,
"LogP": 2.9110000000000014,
"Molecular Weight": 418.397,
"QED": 0.549294046426703
} | C16H17F3N4O4S | ['[12*]S(=O)(=O)c1ccc([N+](=O)[O-])c([16*])c1', '[5*]N1CCCC([15*])C1', '[8*]C[8*]', '[9*]n1ccnc1', '[8*]C(F)(F)F'] | [['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])c([16*])c1', ['5', '12']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])c([16*])c1', ['8', '16']]] |
O=C(O)C[C@@H](C(=O)COC(=O)c1c(Cl)cccc1Cl)C(=O)NCCc1ccccc1 | {
"ESOL (logS)": -11.578731000000003,
"LogP": 3.169100000000002,
"Molecular Weight": 452.2900000000002,
"QED": 0.4234997653441663
} | C21H19Cl2NO6 | ['[1*]C(=O)[C@@H](CC(=O)O)C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H](CC(=O)O)C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H](CC(=O)O)C(=O)C[4*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1(CN2C[C@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@H]3C2)COC1 | {
"ESOL (logS)": -11.970447800000002,
"LogP": 3.526600000000002,
"Molecular Weight": 641.079,
"QED": 0.29529432820787854
} | C30H31ClF2N8O4 | ['[15*]C1(C)COC1', '[4*]C[8*]', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])c([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2cccnc12', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn2cccnc1... |
Cn1ncc2c(SCC(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)ncnc21 | {
"ESOL (logS)": -9.3632722,
"LogP": 3.3500000000000014,
"Molecular Weight": 455.9310000000002,
"QED": 0.30850323923310385
} | C20H18ClN7O2S | ['[14*]c1ncnc2c1cnn2C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1Cl', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ncnc2c1cnn2C', ['11', '14']], ['[14*]c1nnc([14*])o1... |
O=C(CN1CCc2ccccc21)NC1=CC2=CC=NC2C=C1 | {
"ESOL (logS)": -4.8613868,
"LogP": 1.9983999999999997,
"Molecular Weight": 291.35400000000004,
"QED": 0.9254985151630496
} | C18H17N3O | ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', '[5*]NC1=CC2=CC=NC2C=C1'] | [['[1*]C(=O)C[4*]', '[5*]NC1=CC2=CC=NC2C=C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', ['4', '5']]] |
CC(C)(C#N)NC(=O)CCCc1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.6977086,
"LogP": 2.7058800000000014,
"Molecular Weight": 266.29099999999994,
"QED": 0.8904587889671222
} | C14H16F2N2O | ['[4*]C(C)(C)C#N', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O | {
"ESOL (logS)": -18.104325200000005,
"LogP": 8.488300000000008,
"Molecular Weight": 714.9510000000001,
"QED": 0.14392738486667692
} | C45H54N4O4 | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[4*]CC=[7*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[13*][C@]12c3[nH]c4cc([16*])ccc4c3CCN1C(=O)[C@@H]([15*])C[C@@H]2[15*]', '[1*]C([6*])=O', '[5*]N1CCCCC1', '[8*]CC[8*]', '[16*]c1ccccc1', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[4*]CC=[7*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@]12c3[nH]c4cc([16*])ccc4c3CCN1C(=O)[C@@H]([15*])C[C@@H]2[15*]', ['6', '15']], ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[4*]CC=[... |
Cc1n[nH]c(-c2ccc(OC(C)C)cc2O)c1Oc1ccccc1 | {
"ESOL (logS)": -8.097394600000003,
"LogP": 4.670220000000004,
"Molecular Weight": 324.38,
"QED": 0.7154299693187103
} | C19H20N2O3 | ['[14*]c1[nH]nc(C)c1[16*]', '[16*]c1ccc([16*])c(O)c1', '[3*]O[3*]', '[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1[nH]nc(C)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[14*]c1[nH]nc(C)c1[16*]', '[16*]c1ccc([16*])c(O)c1', ['14', '16']]] |
CCCN1CCN(C(=O)OCC2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -9.529663200000002,
"LogP": 4.014300000000003,
"Molecular Weight": 492.04100000000017,
"QED": 0.6101672050753949
} | C24H30ClN3O4S | ['[4*]CCC', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1c2ccccc2CCC1[13*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1c2ccccc2CCC1[13*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[4*]C[8*]', '[5*]N1c2ccccc2CCC1[13*]', ['8', '13']]] |
O=C(O)c1cnccc1F | {
"ESOL (logS)": -1.8357331999999997,
"LogP": 0.9189,
"Molecular Weight": 141.10099999999997,
"QED": 0.6321228195808998
} | C6H4FNO2 | ['[6*]C(=O)O', '[16*]c1cnccc1F'] | [['[6*]C(=O)O', '[16*]c1cnccc1F', ['6', '16']]] |
C[C@H]1CN2CCCC[C@@H]2CN1S(=O)(=O)CCC[NH2+]C1CC1 | {
"ESOL (logS)": -5.972385200000002,
"LogP": -0.009299999999996311,
"Molecular Weight": 316.4910000000001,
"QED": 0.7014331124423338
} | C15H30N3O2S+ | ['[5*]N1C[C@H]2CCCCN2C[C@@H]1C', '[4*]CCCS([12*])(=O)=O', '[5*][NH2+][5*]', '[15*]C1CC1'] | [['[4*]CCCS([12*])(=O)=O', '[5*][NH2+][5*]', ['4', '5']], ['[5*]N1C[C@H]2CCCCN2C[C@@H]1C', '[4*]CCCS([12*])(=O)=O', ['5', '12']], ['[5*][NH2+][5*]', '[15*]C1CC1', ['5', '15']]] |
CCOC(=O)N1C[C@H](CC(=O)O)[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1 | {
"ESOL (logS)": -12.977675000000005,
"LogP": 4.993220000000004,
"Molecular Weight": 492.57200000000034,
"QED": 0.4251701404001256
} | C28H32N2O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', '[8*]CC(=O)O', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[8*]CC(=O)O', '[5*]... |
CC(C)(C)n1cc(NCc2cnc(C3CCC3)s2)cn1 | {
"ESOL (logS)": -6.708449200000001,
"LogP": 3.9742000000000024,
"Molecular Weight": 290.436,
"QED": 0.9260302215621405
} | C15H22N4S | ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[15*]C1CCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[15*]C1CCC1', ['14', '15']]] |
N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1 | {
"ESOL (logS)": -5.607148400000001,
"LogP": 3.3689800000000014,
"Molecular Weight": 304.305,
"QED": 0.29894113417400414
} | C18H12N2O3 | ['[6*]C(=O)C(=[7*])C#N', '[7*]=Cc1c[nH]c2ccccc12', '[16*]c1ccc(O)c(O)c1'] | [['[6*]C(=O)C(=[7*])C#N', '[16*]c1ccc(O)c(O)c1', ['6', '16']], ['[6*]C(=O)C(=[7*])C#N', '[7*]=Cc1c[nH]c2ccccc12', ['7', '7']]] |
Cc1c(C(=O)N(C)C2CC2)sc2ncn(C)c(=O)c12 | {
"ESOL (logS)": -3.6783904,
"LogP": 1.53782,
"Molecular Weight": 277.34900000000005,
"QED": 0.8363656525007865
} | C13H15N3O2S | ['[14*]c1sc2ncn(C)c(=O)c2c1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1sc2ncn(C)c(=O)c2c1C', ['6', '14']]] |
O=S1(=O)NC(c2cnn(Cc3ccccc3)c2)=Nc2ccccc21 | {
"ESOL (logS)": -5.2120384,
"LogP": 2.3015999999999996,
"Molecular Weight": 338.39200000000005,
"QED": 0.7959756127501468
} | C17H14N4O2S | ['[9*]n1cc(C2=Nc3ccccc3S(=O)(=O)N2)cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cc(C2=Nc3ccccc3S(=O)(=O)N2)cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCC(C)NC(=O)c1cc(NC(=O)c2cc(C)nn2C)cc(-c2ccc(C)cc2)c1 | {
"ESOL (logS)": -9.509372800000001,
"LogP": 3.7209400000000024,
"Molecular Weight": 420.51300000000015,
"QED": 0.6100535588394131
} | C24H28N4O3 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)nn1C', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)nn1C', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])... |
Cc1nc(CNC(=O)c2ncccc2OCC(F)(F)F)c(C)s1 | {
"ESOL (logS)": -7.1915504000000015,
"LogP": 3.026040000000002,
"Molecular Weight": 345.346,
"QED": 0.9046901775650127
} | C14H14F3N3O2S | ['[14*]c1nc(C)sc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']]] |
C=CCOc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO | {
"ESOL (logS)": -5.5536034,
"LogP": 0.18889999999999985,
"Molecular Weight": 303.32200000000006,
"QED": 0.6514857547264254
} | C14H17N5O3 | ['[4*]CC=C', '[3*]O[3*]', '[14*]c1nc(N)nc2c1ncn2/C=C1/CC1([15*])[15*]', '[8*]CO', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(N)nc2c1ncn2/C=C1/CC1([15*])[15*]', ['3', '14']], ['[8*]CO', '[14*]c1nc(N)nc2c1ncn2/C=C1/CC1([15*])[15*]', ['8', '15']], ['[8*]CO', '[14*]c1nc(N)nc2c1ncn2/C=C1/CC1([15*])[15*]', ['8', '15']]] |
COc1ccnc(NC(=O)c2ccccc2NC(=O)c2ccccc2)c1 | {
"ESOL (logS)": -7.562442800000001,
"LogP": 3.594800000000002,
"Molecular Weight": 347.3740000000001,
"QED": 0.7389579196285075
} | C20H17N3O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1... |
CC(C)C1Cc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)CO1 | {
"ESOL (logS)": -6.661292700000002,
"LogP": 4.266190000000003,
"Molecular Weight": 372.51500000000016,
"QED": 0.6987316312250611
} | C19H20N2O2S2 | ['[8*]C(C)C', '[9*]n1c(=S)[nH]c2sc3c(c2c1=O)CC([13*])OC3', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c(=S)[nH]c2sc3c(c2c1=O)CC([13*])OC3', ['8', '9']], ['[8*]C(C)C', '[9*]n1c(=S)[nH]c2sc3c(c2c1=O)CC([13*])OC3', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCn1cnnc1CNC(=O)c1ccc(C)nc1C | {
"ESOL (logS)": -4.792839799999999,
"LogP": 1.2398399999999998,
"Molecular Weight": 259.313,
"QED": 0.8962308580513002
} | C13H17N5O | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)nc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1C', ['6', '16']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']]] |
Cc1cc(C(=O)NC2CCCC(C)C2C)ccc1N | {
"ESOL (logS)": -4.6433458000000005,
"LogP": 3.1317200000000014,
"Molecular Weight": 260.381,
"QED": 0.8026329231435336
} | C16H24N2O | ['[16*]c1ccc(N)c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC(C)C1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC(C)C1C', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(N)c(C)c1', ['6', '16']]] |
CC(=O)NNc1nncc(-c2ccc(C)cc2)n1 | {
"ESOL (logS)": -3.9315865999999993,
"LogP": 1.3100199999999995,
"Molecular Weight": 243.27,
"QED": 0.7944005151849534
} | C12H13N5O | ['[14*]c1cnnc(NNC(C)=O)n1', '[16*]c1ccc(C)cc1'] | [['[14*]c1cnnc(NNC(C)=O)n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CCN1CCN(C2CCN(CCOc3ccc(F)cc3)CC2)C1=O | {
"ESOL (logS)": -7.690254599999999,
"LogP": 2.4264,
"Molecular Weight": 335.4230000000001,
"QED": 0.8009909829457774
} | C18H26FN3O2 | ['[8*]CC', '[10*]N1CCN([10*])C1=O', '[5*]N1CCC([15*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]CC', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[10*]N1CCN([10*])C1=O', '[5*]N1CCC([15*])CC1', ['10', '15']]] |
CNn1cnc2ccsc2c1=O | {
"ESOL (logS)": -1.7052829999999997,
"LogP": 0.6313,
"Molecular Weight": 181.21999999999997,
"QED": 0.7015976455194238
} | C7H7N3OS | ['CNn1cnc2ccsc2c1=O'] | [] |
COc1ncnc(N(C)C)c1NC(=O)c1cc(C)ccc1F | {
"ESOL (logS)": -5.708957600000001,
"LogP": 2.2510200000000005,
"Molecular Weight": 304.325,
"QED": 0.9381023990996569
} | C15H17FN4O2 | ['[3*]OC', '[14*]c1ncnc([14*])c1[16*]', '[5*]N(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncnc([14*])c1[16*]', ['3', '14']], ['[5*]N(C)C', '[14*]c1ncnc([14*])c1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1F', ['6', '16']]] |
O=c1nc(-c2ccccc2)c2ccc(-c3ccncc3)cc2[nH]1 | {
"ESOL (logS)": -5.212687600000001,
"LogP": 3.6521000000000017,
"Molecular Weight": 299.33299999999997,
"QED": 0.6143534568848472
} | C19H13N3O | ['[14*]c1nc(=O)[nH]c2cc([16*])ccc12', '[16*]c1ccccc1', '[16*]c1ccncc1'] | [['[14*]c1nc(=O)[nH]c2cc([16*])ccc12', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nc(=O)[nH]c2cc([16*])ccc12', '[16*]c1ccncc1', ['16', '16']]] |
CCC(CO)NC(=O)Nc1ccc(Cl)c(C(=O)NC)c1 | {
"ESOL (logS)": -5.939459600000001,
"LogP": 1.5919999999999999,
"Molecular Weight": 299.75800000000004,
"QED": 0.6653522444033405
} | C13H18ClN3O3 | ['[4*]C(CC)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C(CC)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']]] |
NS(=O)(=O)c1ccc(NC(=O)NCc2nnc3n2CCC3)cc1 | {
"ESOL (logS)": -4.4133794,
"LogP": 0.19340000000000002,
"Molecular Weight": 336.3770000000001,
"QED": 0.7331923506301277
} | C13H16N6O3S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']]] |
C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc4F)cc3)CC(=O)O)cc2)c(F)c1)C(=O)N=C(N)N | {
"ESOL (logS)": -41.8659448,
"LogP": 0.5961999999999945,
"Molecular Weight": 1427.4740000000006,
"QED": 0.009513641972370736
} | C60H78F4N12O20S2 | ['[7*]=C(C)C(=O)N=C(N)N', '[7*]=Cc1cc(F)c([16*])c(F)c1', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC(=O)O', '[1*]C(=O)C... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*... |
CC(=O)n1cc(N(NC(=O)c2ccncc2)C(=O)Nc2ccc(Cl)cc2)c2ccccc21 | {
"ESOL (logS)": -7.356847400000002,
"LogP": 4.7333000000000025,
"Molecular Weight": 447.8820000000002,
"QED": 0.4434293162818617
} | C23H18ClN5O3 | ['[1*]C(=O)N(NC([6*])=O)c1cn(C(C)=O)c2ccccc12', '[16*]c1ccncc1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)N(NC([6*])=O)c1cn(C(C)=O)c2ccccc12', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C(=O)N(NC([6*])=O)c1cn(C(C)=O)c2ccccc12', '[16*]c1ccncc1', ['6', '16']]] |
COc1ccc(CN(CC(=O)N2CCC(CN)CC2)c2ccc(C#N)cc2)cc1F | {
"ESOL (logS)": -9.002281,
"LogP": 2.909880000000001,
"Molecular Weight": 410.4930000000001,
"QED": 0.7589588871915647
} | C23H27FN4O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[8*]CN', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[8*]CN', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]... |
C[C@@H](C#N)CC(=O)c1cccnc1 | {
"ESOL (logS)": -4.084929,
"LogP": 1.8140800000000001,
"Molecular Weight": 174.203,
"QED": 0.6564890172133975
} | C10H10N2O | ['[6*]C(=O)C[C@@H](C)C#N', '[16*]c1cccnc1'] | [['[6*]C(=O)C[C@@H](C)C#N', '[16*]c1cccnc1', ['6', '16']]] |
CC(C)COC(=O)Nc1ccc2nc(CCCO)[nH]c2c1 | {
"ESOL (logS)": -7.3205252,
"LogP": 2.6923000000000004,
"Molecular Weight": 291.35099999999994,
"QED": 0.7633080686800294
} | C15H21N3O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2[nH]1', '[8*]CCCO'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['5', '16']], ['[8*]CCCO', '[14*]c1nc2ccc([16*])cc2[nH]1', ['8', '14']]] |
CC1CCN(C(=O)c2cnc(-c3cccnc3)nc2N)CC1 | {
"ESOL (logS)": -4.023171400000001,
"LogP": 1.9928999999999997,
"Molecular Weight": 297.3620000000001,
"QED": 0.9159491667812539
} | C16H19N5O | ['[5*]N1CCC(C)CC1', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[14*]c1ncc([16*])c(N)n1', '[16*]c1cccnc1', ['14', '16']]] |
Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCN(Cc3ccc(I)cc3)CC2)CC1 | {
"ESOL (logS)": -8.871128600000002,
"LogP": 4.720540000000005,
"Molecular Weight": 531.482,
"QED": 0.5347905793513464
} | C26H34IN3O | ['[16*]c1c(C)cccc1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])(C)CC1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(I)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(C)CC1', ['1', '5']], ['[5*]N1CCC([15*])(C)CC1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)cccc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(I)cc1', ['8', '16']]] |
CC(=O)c1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1 | {
"ESOL (logS)": -10.813028200000003,
"LogP": 4.494600000000004,
"Molecular Weight": 411.52100000000013,
"QED": 0.4968303673066538
} | C24H30FN3O2 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCC[C@@H]([15*])C1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC[C@@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCC[C@... |
CN1CC=C(c2c[nH]c3cc(NC(=N)c4cccs4)ccc23)CC1.Cl.Cl | {
"ESOL (logS)": -7.496696300000002,
"LogP": 5.229370000000004,
"Molecular Weight": 409.38600000000014,
"QED": 0.4099338076507252
} | C19H22Cl2N4S | ['[16*]c1ccc2c(C3=CCN(C)CC3)c[nH]c2c1', '[5*]NC(=N)c1cccs1', 'Cl', 'Cl'] | [['[5*]NC(=N)c1cccs1', '[16*]c1ccc2c(C3=CCN(C)CC3)c[nH]c2c1', ['5', '16']]] |
COc1ccc2nccc([C@@H](O)CN3CCC(NCCOc4ccc(F)cc4[N+](=O)[O-])CC3)c2c1.O=C(O)C(=O)O | {
"ESOL (logS)": -11.524285400000004,
"LogP": 2.6126999999999994,
"Molecular Weight": 574.5620000000005,
"QED": 0.12026476381623943
} | C27H31FN4O9 | ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', '[4*]C[C@@H]([8*])O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1[N+](=O)[O-]', 'O=C(O)C(=O)O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[N+](=O)[O-]', ['3', '16']], ['[4*]C[C@@H]([8*])O', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[C@@H... |
CN(Cc1ccco1)C(=O)Nc1ccccc1Cl | {
"ESOL (logS)": -5.769261400000001,
"LogP": 3.5969000000000024,
"Molecular Weight": 264.712,
"QED": 0.920644833243826
} | C13H13ClN2O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COC(=O)[C@]1(F)CCN(C(=O)Cc2cc(Cl)ccc2Cl)C1 | {
"ESOL (logS)": -5.603063800000001,
"LogP": 2.6495000000000006,
"Molecular Weight": 334.1740000000001,
"QED": 0.798686803776776
} | C14H14Cl2FNO3 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CC[C@]([15*])(F)C1', '[1*]C(=O)C[8*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N1CC[C@]([15*])(F)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC[C@]([15*])(F)C1', ['6', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cc(Cl)ccc1Cl', ['8', '16']]] |
COc1cc2c(=O)n(CCO)c3c4cc5c(cc4nnc3c2cc1OC)OCO5 | {
"ESOL (logS)": -5.748043200000001,
"LogP": 1.8360999999999994,
"Molecular Weight": 395.3710000000002,
"QED": 0.5220839876728711
} | C20H17N3O6 | ['[3*]OC', '[9*]n1c(=O)c2cc([16*])c([16*])cc2c2nnc3cc4c(cc3c21)OCO4', '[8*]CCO', '[3*]OC'] | [['[3*]OC', '[9*]n1c(=O)c2cc([16*])c([16*])cc2c2nnc3cc4c(cc3c21)OCO4', ['3', '16']], ['[3*]OC', '[9*]n1c(=O)c2cc([16*])c([16*])cc2c2nnc3cc4c(cc3c21)OCO4', ['3', '16']], ['[8*]CCO', '[9*]n1c(=O)c2cc([16*])c([16*])cc2c2nnc3cc4c(cc3c21)OCO4', ['8', '9']]] |
CC1CCC(C)N(C(=O)Nc2nnc(C(F)F)s2)C1 | {
"ESOL (logS)": -4.7607418,
"LogP": 3.128000000000001,
"Molecular Weight": 290.339,
"QED": 0.9100328386255769
} | C11H16F2N4OS | ['[5*]N1CC(C)CCC1C', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(F)F'] | [['[1*]C([1*])=O', '[5*]N1CC(C)CCC1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(F)F', '[14*]c1nnc([14*])s1', ['8', '14']]] |
c1ccc(-n2ccc3cnc(N4CCOCC4)nc32)nc1 | {
"ESOL (logS)": -3.709000799999999,
"LogP": 1.6520999999999997,
"Molecular Weight": 281.3189999999999,
"QED": 0.7146659260354977
} | C15H15N5O | ['[14*]c1ccccn1', '[9*]n1ccc2cnc([14*])nc21', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[9*]n1ccc2cnc([14*])nc21', ['5', '14']], ['[9*]n1ccc2cnc([14*])nc21', '[14*]c1ccccn1', ['9', '14']]] |
N#Cc1cccnc1N1CCN(C(=O)COCC(=O)O)CC1 | {
"ESOL (logS)": -4.7776376,
"LogP": -0.2969200000000001,
"Molecular Weight": 304.30600000000004,
"QED": 0.795668369361904
} | C14H16N4O4 | ['[14*]c1ncccc1C#N', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N', ['5', '14']]] |
CCC1Cn2c(O)nc3cccc(c32)CN1 | {
"ESOL (logS)": -2.5540173999999993,
"LogP": 1.6236999999999997,
"Molecular Weight": 217.272,
"QED": 0.7628684955857087
} | C12H15N3O | ['[8*]CC', '[13*]C1Cn2c(O)nc3cccc(c32)CN1'] | [['[8*]CC', '[13*]C1Cn2c(O)nc3cccc(c32)CN1', ['8', '13']]] |
CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C | {
"ESOL (logS)": -7.319949200000001,
"LogP": 2.3869,
"Molecular Weight": 473.58100000000024,
"QED": 0.4465473648110387
} | C26H31N7O2 | ['[7*]=C(C)C', '[7*]=CC[8*]', '[9*]n1c(=O)c2c(nc([14*])n2[9*])n(C)c1=O', '[5*]N1CCC[C@@H](N)C1', '[8*]C[8*]', '[14*]c1nccc2ccccc12'] | [['[5*]N1CCC[C@@H](N)C1', '[9*]n1c(=O)c2c(nc([14*])n2[9*])n(C)c1=O', ['5', '14']], ['[7*]=C(C)C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[9*]n1c(=O)c2c(nc([14*])n2[9*])n(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)c2c(nc([14*])n2[9*])n(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1nccc2ccccc12', ['8', '14']]] |
Cc1ccc(OCC(=O)N2CCN(CCO)CC2)c(C)c1 | {
"ESOL (logS)": -5.538556,
"LogP": 0.81874,
"Molecular Weight": 292.37899999999996,
"QED": 0.8727902644799814
} | C16H24N2O3 | ['[16*]c1ccc(C)cc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
CCc1noc(CC)c1CNC(=O)CCc1ccccc1 | {
"ESOL (logS)": -8.452017000000001,
"LogP": 3.0484000000000018,
"Molecular Weight": 286.37499999999994,
"QED": 0.8508021588539034
} | C17H22N2O2 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1N=C(CC(=O)O)C(c2ccccc2)=N1 | {
"ESOL (logS)": -4.239818,
"LogP": 1.7510000000000001,
"Molecular Weight": 216.24,
"QED": 0.8361840166996694
} | C12H12N2O2 | ['CC1N=C(CC(=O)O)C(c2ccccc2)=N1'] | [] |
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