smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)c1ccc(N2C(=O)/C(=C3/C(=O)N(C)c4ccccc43)SC2=S)cc1 | {
"ESOL (logS)": -5.729965400000003,
"LogP": 3.641600000000003,
"Molecular Weight": 394.47700000000003,
"QED": 0.4421863647830962
} | C20H14N2O3S2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[7*]=C1SC(=S)N([10*])C1=O', '[7*]=C1C(=O)N(C)c2ccccc21'] | [['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=C1C(=O)N(C)c2ccccc21', ['7', '7']], ['[7*]=C1SC(=S)N([10*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
COc1ccc(C2=NN(CC(=O)O)C(=O)C3CCCCC23)cc1OC | {
"ESOL (logS)": -6.640467600000001,
"LogP": 2.1411,
"Molecular Weight": 346.3830000000001,
"QED": 0.8823116551874542
} | C18H22N2O5 | ['[3*]OC', '[10*]N1N=C(c2ccc([16*])c([16*])c2)C2CCCCC2C1=O', '[8*]CC(=O)O', '[3*]OC'] | [['[3*]OC', '[10*]N1N=C(c2ccc([16*])c([16*])c2)C2CCCCC2C1=O', ['3', '16']], ['[3*]OC', '[10*]N1N=C(c2ccc([16*])c([16*])c2)C2CCCCC2C1=O', ['3', '16']], ['[8*]CC(=O)O', '[10*]N1N=C(c2ccc([16*])c([16*])c2)C2CCCCC2C1=O', ['8', '10']]] |
CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccccc1Oc1ccccc1.O=C(O)C(=O)O | {
"ESOL (logS)": -10.2524078,
"LogP": 3.2826000000000004,
"Molecular Weight": 497.47900000000016,
"QED": 0.3470872615651429
} | C25H24FN3O7 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1', 'O=C(O)C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5'... |
COc1ccc(/C=N\NC(=O)c2ccccc2Cl)cc1Cn1nc(C)c(Br)c1C | {
"ESOL (logS)": -9.817882000000004,
"LogP": 4.736640000000004,
"Molecular Weight": 475.7740000000002,
"QED": 0.41360581015764697
} | C21H20BrClN4O2 | ['[3*]OC', '[6*]C(=O)N/N=C\\c1ccc([16*])c([16*])c1', '[16*]c1ccccc1Cl', '[8*]C[8*]', '[9*]n1nc(C)c(Br)c1C'] | [['[3*]OC', '[6*]C(=O)N/N=C\\c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)N/N=C\\c1ccc([16*])c([16*])c1', '[16*]c1ccccc1Cl', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc(C)c(Br)c1C', ['8', '9']], ['[8*]C[8*]', '[6*]C(=O)N/N=C\\c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C1C(=O)N(CC[C@@H]2CCCC2=O)c2cc(F)cc(F)c21 | {
"ESOL (logS)": -5.0999098,
"LogP": 2.2534,
"Molecular Weight": 293.269,
"QED": 0.8031998027867427
} | C15H13F2NO3 | ['[8*]CCN1C(=O)C(=O)c2c(F)cc(F)cc21', '[15*][C@@H]1CCCC1=O'] | [['[8*]CCN1C(=O)C(=O)c2c(F)cc(F)cc21', '[15*][C@@H]1CCCC1=O', ['8', '15']]] |
CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCNC(=O)c2ccco2)O1 | {
"ESOL (logS)": -26.32443040000001,
"LogP": 8.10070000000001,
"Molecular Weight": 549.8370000000006,
"QED": 0.10717491485047523
} | C33H59NO5 | ['[8*][C@H](O)CCCCCCCCCCCC', '[13*][C@H]1CC[C@H]([13*])O1', '[4*]CCCCCCCCCC[C@H]([8*])O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCCC[C@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*][C@H](O)CCCCCCCCCCCC', '[13*][C@H]1CC[C@H]([13*])O1', ['8', '13']], ['[4*]CCCCCCCCCC[C@H]([8*])O', '[13*][C@H]1CC[C@H]([13*])O1', ['8', '13']]] |
CC(=O)NCCCC[C@H](NC(=O)Cn1cc(CN(Cc2ccccn2)Cc2ccccn2)nn1)C(=O)NCB(O)O | {
"ESOL (logS)": -14.359389800000004,
"LogP": -0.810099999999996,
"Molecular Weight": 565.4440000000003,
"QED": 0.10234138820693782
} | C26H36BN9O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[4*]C[8*]', '[14*]c1ccccn1', '[5*]NCB(O)O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]NCB(O)O', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*... |
CC(=O)N1CCCn2nc(C(=O)N3CCCC3C(F)(F)F)cc2C1 | {
"ESOL (logS)": -3.5862754,
"LogP": 1.8021999999999998,
"Molecular Weight": 344.33700000000005,
"QED": 0.7805995221112411
} | C15H19F3N4O2 | ['[1*]C(C)=O', '[5*]N1CCCn2nc([14*])cc2C1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[8*]C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N1CCCn2nc([14*])cc2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCn2nc([14*])cc2C1', ['6', '14']], ['[8*]C(F)(F)F', '[5*]N1CCCC1[13*]', ['8', '13']]] |
CCOc1ccc(C(=O)NC2=NCCS2)cc1 | {
"ESOL (logS)": -4.490279599999999,
"LogP": 1.9178999999999997,
"Molecular Weight": 250.32299999999998,
"QED": 0.891292065504639
} | C12H14N2O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]NC1=NCCS1'] | [['[1*]C([6*])=O', '[5*]NC1=NCCS1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(C(N)=O)c(OCC(=O)NC2CC2)c1 | {
"ESOL (logS)": -5.806987199999999,
"LogP": 0.45149999999999985,
"Molecular Weight": 264.28099999999995,
"QED": 0.7801939426515965
} | C13H16N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(N)=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CC1(c2ccccc2)CN(Cc2c[nH]nc2-c2cccnc2)CCO1 | {
"ESOL (logS)": -6.571581600000002,
"LogP": 3.2193000000000014,
"Molecular Weight": 334.4230000000001,
"QED": 0.7958483187922214
} | C20H22N4O | ['[5*]N1CCOC([13*])(C)C1', '[16*]c1ccccc1', '[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])(C)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[5*]N1CCOC([13*])(C)C1', '[16*]c1ccccc1', ['13', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1cccnc1', ['14', '16']]] |
Cc1cc(=O)c2cc(C(=O)OC(C)C)ccc2n1CC#N | {
"ESOL (logS)": -5.003934000000001,
"LogP": 2.3987000000000007,
"Molecular Weight": 284.31500000000005,
"QED": 0.8112449453096557
} | C16H16N2O3 | ['[9*]n1c(C)cc(=O)c2cc([16*])ccc21', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C', '[8*]CC#N'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1c(C)cc(=O)c2cc([16*])ccc21', ['6', '16']], ['[8*]CC#N', '[9*]n1c(C)cc(=O)c2cc([16*])ccc21', ['8', '9']]] |
CCCCC(=O)N1CC2(C)CN(C(=O)CCCC)CC(C)(C1)C2=O | {
"ESOL (logS)": -7.826878200000001,
"LogP": 2.632900000000001,
"Molecular Weight": 336.4760000000001,
"QED": 0.7490630597372995
} | C19H32N2O3 | ['[1*]C(=O)CCCC', '[5*]N1CC2(C)CN([5*])CC(C)(C1)C2=O', '[1*]C(=O)CCCC'] | [['[1*]C(=O)CCCC', '[5*]N1CC2(C)CN([5*])CC(C)(C1)C2=O', ['1', '5']], ['[1*]C(=O)CCCC', '[5*]N1CC2(C)CN([5*])CC(C)(C1)C2=O', ['1', '5']]] |
CC(CNC(=O)c1cn(C)nc1C(C)(C)C)CN1CCOCC1 | {
"ESOL (logS)": -6.0350996000000015,
"LogP": 1.4157000000000004,
"Molecular Weight": 322.45300000000015,
"QED": 0.8904905562656465
} | C17H30N4O2 | ['[4*]CC(C)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(C)(C)C', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
COc1ccc(C(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCCC1 | {
"ESOL (logS)": -8.066736000000002,
"LogP": 2.7898000000000014,
"Molecular Weight": 380.51000000000016,
"QED": 0.8233415378983882
} | C19H28N2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8... |
CCCCn1cc(C(=O)Nc2cccc3ccccc23)c(=O)c2ccccc21 | {
"ESOL (logS)": -8.853275400000003,
"LogP": 5.207100000000004,
"Molecular Weight": 370.4520000000001,
"QED": 0.5243793179130319
} | C24H22N2O2 | ['[8*]CCCC', '[9*]n1cc([16*])c(=O)c2ccccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2ccccc21', ['6', '16']], ['[8*]CCCC', '[9*]n1cc([16*])c(=O)c2ccccc21', ['8', '9']]] |
CCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1C#N | {
"ESOL (logS)": -6.1206598,
"LogP": 1.8982799999999993,
"Molecular Weight": 438.5070000000002,
"QED": 0.6703750259951583
} | C23H27FN6O2 | ['[8*]CC', '[9*]n1c([14*])cc2c1c(=O)n(C)c(=O)n2[9*]', '[5*]N1CCC[C@@](C)(N)C1', '[8*]C[8*]', '[16*]c1cc(F)ccc1C#N'] | [['[5*]N1CCC[C@@](C)(N)C1', '[9*]n1c([14*])cc2c1c(=O)n(C)c(=O)n2[9*]', ['5', '14']], ['[8*]CC', '[9*]n1c([14*])cc2c1c(=O)n(C)c(=O)n2[9*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])cc2c1c(=O)n(C)c(=O)n2[9*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc(F)ccc1C#N', ['8', '16']]] |
CC(NC(=O)NCCNS(C)(=O)=O)c1cc2ccccc2o1 | {
"ESOL (logS)": -6.681004,
"LogP": 1.3422000000000005,
"Molecular Weight": 325.39000000000004,
"QED": 0.6977637227154807
} | C14H19N3O4S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[14*]c1cc2ccccc2o1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C([8*])C', '[14*]c1cc2ccccc2o1', ['8', '14']]] |
CCCc1noc(COC(=O)c2cc3ccccc3c(=O)[nH]2)n1 | {
"ESOL (logS)": -6.419518600000001,
"LogP": 2.2206,
"Molecular Weight": 313.31300000000005,
"QED": 0.7252106809154923
} | C16H15N3O4 | ['[8*]CCC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2c(=O)[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2c(=O)[nH]1', ['6', '14']], ['[8*]CCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CN1CCN(C(=O)CCCc2ccccn2)c2ccc(F)cc21 | {
"ESOL (logS)": -6.451563200000001,
"LogP": 3.0264000000000015,
"Molecular Weight": 313.37600000000003,
"QED": 0.870369800685895
} | C18H20FN3O | ['[5*]N1CCN(C)c2cc(F)ccc21', '[1*]C(=O)CCC[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCN(C)c2cc(F)ccc21', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CNC(=O)C1CCCCC1NC(=O)c1ccc(-n2ccnn2)cc1 | {
"ESOL (logS)": -5.188002599999999,
"LogP": 1.3018999999999992,
"Molecular Weight": 327.38800000000003,
"QED": 0.8857496555580339
} | C17H21N5O2 | ['[5*]NC', '[1*]C([6*])=O', '[15*]C1CCCCC1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCCC1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(Nc1ccc2nnnn2n1)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -5.404288000000001,
"LogP": 2.999200000000001,
"Molecular Weight": 309.15999999999997,
"QED": 0.8052792456106802
} | C12H10Cl2N6 | ['[4*]C([8*])C', '[5*]N[5*]', '[14*]c1ccc2nnnn2n1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2nnnn2n1', ['5', '14']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
COC(=O)CCc1c(C)nc2c(C#N)cnn2c1C | {
"ESOL (logS)": -4.0990968,
"LogP": 1.3234199999999998,
"Molecular Weight": 258.281,
"QED": 0.7755760461152896
} | C13H14N4O2 | ['[3*]OC', '[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2c(C#N)cnn2c1C'] | [['[1*]C(=O)CC[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2c(C#N)cnn2c1C', ['8', '16']]] |
CC(OCC1CCCO1)C(=O)Nc1cccc(C(F)(F)F)n1 | {
"ESOL (logS)": -6.8359190000000005,
"LogP": 2.623,
"Molecular Weight": 318.295,
"QED": 0.9064589130268508
} | C14H17F3N2O3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[14*]c1cccc([14*])n1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]C(F)(F)F', '[14*]c1cccc([14*])n1', ['8', '14']]] |
C[C@]12CC[C@@H]3c4cccc(I)c4CC[C@H]3[C@@H]1CC[C@@H]2O | {
"ESOL (logS)": -4.918333000000004,
"LogP": 4.508200000000005,
"Molecular Weight": 382.2850000000002,
"QED": 0.6551009006938826
} | C18H23IO | ['C[C@]12CC[C@@H]3c4cccc(I)c4CC[C@H]3[C@@H]1CC[C@@H]2O'] | [] |
N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O | {
"ESOL (logS)": -9.392888200000002,
"LogP": 1.1503000000000005,
"Molecular Weight": 445.51600000000025,
"QED": 0.445150486643101
} | C23H31N3O6 | ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)CC[C@@H]([4*])C(=O)O', '[5*]N1[C@H]([13*])C[C@@H]2CCCC[C@@H]21', '[6*]C(=O)O'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[C@@H]([4*])C(=O)O', '[5*]N1[C@H]([13*])C[C@@H]2CCCC[C@@H]21', ['1', '5']], ['[1*]C(=O)CC[C@@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[5*]N1[C@H]([13*])C[C@@H]2CCCC[C@@H]21', ['6', '13']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccccc1', ... |
Nc1nccc2c(-c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cccc12 | {
"ESOL (logS)": -8.780626999999999,
"LogP": 6.800200000000003,
"Molecular Weight": 456.8550000000001,
"QED": 0.31689433893823854
} | C23H16ClF3N4O | ['[16*]c1cccc2c(N)nccc12', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']], ['[16*]c1cccc2c(N)nccc12', '[16*]c1ccc([16*])cc1', ['16', '16']]... |
Cc1nc(-c2cccc(CNC(=O)c3occc3C)c2)n[nH]1 | {
"ESOL (logS)": -5.8865162,
"LogP": 2.6115400000000006,
"Molecular Weight": 296.3299999999999,
"QED": 0.7748246783818407
} | C16H16N4O2 | ['[14*]c1n[nH]c(C)n1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1occc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1occc1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1n[nH]c(C)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1ccccc1CNC(=O)COC(=O)C1CCOCC1 | {
"ESOL (logS)": -6.5967012,
"LogP": 1.2811999999999997,
"Molecular Weight": 307.34600000000006,
"QED": 0.8015100431706461
} | C16H21NO5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1nc(O)nc(O)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 | {
"ESOL (logS)": -6.421571800000002,
"LogP": 0.9413199999999997,
"Molecular Weight": 475.57100000000037,
"QED": 0.6542265125966094
} | C22H29N5O5S | ['[12*]S(=O)(=O)c1c(C)nc(O)nc1O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1c(C)nc(O)nc1O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccn(-c3cccc(C(F)(F)F)c3)c2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O | {
"ESOL (logS)": -16.186693,
"LogP": 4.276500000000004,
"Molecular Weight": 788.7900000000001,
"QED": 0.14794893168638706
} | C39H42F6N6O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F', '[5*]N1CCN([5*])[C@H]([13*])C1', '[4*]C[8*]', '[9*]n1ccc([16*])c1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[16*]c1cccnc1', '[5*]N[C@H]1c2ccccc2OC[C@H]1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[5*]N[C@H]1c2ccccc2OC[C@H]1O', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])[C@H]([13*])C1', ['4', '5']], ['[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[5*]N1CCN([5*])[C@H]([13*])C1', ['4', '5']], ... |
CC(Cc1c(F)cccc1F)NC(=O)NCCNc1ncccn1 | {
"ESOL (logS)": -7.9583926,
"LogP": 2.0971,
"Molecular Weight": 335.358,
"QED": 0.6772096364435992
} | C16H19F2N5O | ['[4*]C(C)C[8*]', '[16*]c1c(F)cccc1F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[4*]C(C)C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
COCC1C(=O)NCC12CCN(C(=O)Cc1cccs1)CC2 | {
"ESOL (logS)": -5.282900000000001,
"LogP": 1.2918000000000005,
"Molecular Weight": 322.43000000000006,
"QED": 0.9086786934307093
} | C16H22N2O3S | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC2(CC1)CNC(=O)C2[15*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC2(CC1)CNC(=O)C2[15*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)CNC(=O)C2[15*]', ['8', '15']]] |
CC1CCN(C(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)CC1 | {
"ESOL (logS)": -5.713127400000001,
"LogP": 2.9467000000000017,
"Molecular Weight": 332.37200000000007,
"QED": 0.925272162245564
} | C14H18F2N2O3S | ['[5*]N1CCC(C)CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)C(F)F)cc1'] | [['[1*]C([1*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)C(F)F)cc1', ['5', '16']]] |
Cc1cnc(C(C)(C)NC(=O)NCCCc2ccc(O)cc2)s1 | {
"ESOL (logS)": -7.979692000000001,
"LogP": 3.3242200000000013,
"Molecular Weight": 333.457,
"QED": 0.7099771186359728
} | C17H23N3O2S | ['[14*]c1ncc(C)s1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[14*]c1ncc(C)s1', ['8', '14']], ['[4*]CCC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCCC4)c3Cl)C2)cc1 | {
"ESOL (logS)": -8.742252400000002,
"LogP": 3.5850000000000026,
"Molecular Weight": 429.9520000000002,
"QED": 0.7562774246942378
} | C22H28ClN5O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', '[14*]c1ncnc([14*])c1Cl', '[5*]N1CCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC[C@@H]([15*])C1', '[14*]c1ncnc([14*])c1Cl', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1ncnc([14*])c1Cl', ['5', '14']], ... |
CC(C)N(CCCO)C(=O)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.32175,
"LogP": 2.1978,
"Molecular Weight": 257.28,
"QED": 0.8780923197197865
} | C13H17F2NO2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CCCO', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
CC(C)NC(=O)C(C)Sc1nc2ccccc2o1 | {
"ESOL (logS)": -5.893760000000001,
"LogP": 2.833000000000001,
"Molecular Weight": 264.35,
"QED": 0.8627091098780859
} | C13H16N2O2S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nc2ccccc2o1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccccc2o1', ['11', '14']]] |
Cc1cccnc1-c1cc2n(n1)CCCC2 | {
"ESOL (logS)": -3.3359474000000002,
"LogP": 2.5898200000000005,
"Molecular Weight": 213.28399999999996,
"QED": 0.7286144025498372
} | C13H15N3 | ['[14*]c1ncccc1C', '[14*]c1cc2n(n1)CCCC2'] | [['[14*]c1ncccc1C', '[14*]c1cc2n(n1)CCCC2', ['14', '14']]] |
Cc1cc(C)c(NC(=O)Cc2ccccc2)c(C)c1 | {
"ESOL (logS)": -5.888366800000001,
"LogP": 3.7930600000000023,
"Molecular Weight": 253.345,
"QED": 0.8854767905531885
} | C17H19NO | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCC(Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -10.499568600000003,
"LogP": 4.488300000000003,
"Molecular Weight": 480.9580000000002,
"QED": 0.6137456864336965
} | C25H28ClF3N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])(O)CC1', '[8*]C(F)(F)F', '[15*]C1([15*])CC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C[8*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[8*]C(F)(F)F', '[5*]N1CCC([15*])(O)CC1', ['8', '15']], ['[4*]CC([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[... |
COc1cc2c3c(n(CCCN4CCCC(O)C4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 | {
"ESOL (logS)": -8.441201600000003,
"LogP": 2.805600000000001,
"Molecular Weight": 492.5280000000003,
"QED": 0.43880880993450483
} | C27H28N2O7 | ['[3*]OC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', '[4*]CCC[8*]', '[5*]N1CCCC(O)C1', '[3*]OC'] | [['[3*]OC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['3', '16']], ['[3*]OC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['3', '16']], ['[4*]CCC[8*]', '[5*]N1CCCC(O)C1', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['8', '9']]] |
OCCn1cc(Nc2ncnc3ccccc23)cn1 | {
"ESOL (logS)": -4.8389282,
"LogP": 1.5621999999999998,
"Molecular Weight": 255.28100000000003,
"QED": 0.7396020719468464
} | C13H13N5O | ['[8*]CCO', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[14*]c1ncnc2ccccc12'] | [['[5*]N[5*]', '[14*]c1ncnc2ccccc12', ['5', '14']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CCO', '[9*]n1cc([16*])cn1', ['8', '9']]] |
Nc1cccc(-n2c(C3CC3)nc3cc(O)ccc32)c1 | {
"ESOL (logS)": -4.579100200000001,
"LogP": 3.1907000000000014,
"Molecular Weight": 265.316,
"QED": 0.6993093489765911
} | C16H15N3O | ['[16*]c1cccc(N)c1', '[9*]n1c([14*])nc2cc(O)ccc21', '[15*]C1CC1'] | [['[9*]n1c([14*])nc2cc(O)ccc21', '[16*]c1cccc(N)c1', ['9', '16']], ['[9*]n1c([14*])nc2cc(O)ccc21', '[15*]C1CC1', ['14', '15']]] |
Cc1noc(C(C)OC(=O)C(C)OCC(F)(F)F)n1 | {
"ESOL (logS)": -6.1220122,
"LogP": 1.9496200000000001,
"Molecular Weight": 282.21799999999996,
"QED": 0.7683266835460024
} | C10H13F3N2O4 | ['[14*]c1nc(C)no1', '[4*]C([8*])C', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[4*]C([8*])C', '[14*]c1nc(C)no1', ['8', '14']]] |
COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H](CO)[C@H](O)c3ccc(OC)c(O)c3OC)c(OC)c2)cc(OC)c1O | {
"ESOL (logS)": -14.664631000000004,
"LogP": 3.697900000000003,
"Molecular Weight": 644.6700000000003,
"QED": 0.21319973739800177
} | C33H40O13 | ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', '[13*][C@@H]1OC[C@@H]2[C@H]1CO[C@H]2[13*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]O[3*]', '[4*][C@@H](CO)[C@@H]([8*])O', '[16*]c1ccc([16*])c(O)c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*][C@@H](CO)[C@@H]([8*])O', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1[16*]', ['3', '16']], ['[3*]OC', '[16*... |
CCOc1ccc(CN2CCN(Cc3cccc4c3OCO4)CC2CCO)cc1 | {
"ESOL (logS)": -9.584882600000002,
"LogP": 2.8828000000000014,
"Molecular Weight": 398.5030000000002,
"QED": 0.7380472359428706
} | C23H30N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', '[4*]C[8*]', '[16*]c1cccc2c1OCO2', '[8*]CCO'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[8*]CCO', '[5*]N1CCN([5*])C([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]... |
Nc1cc(CCOc2ccc(Cl)cc2Cl)[nH]n1 | {
"ESOL (logS)": -5.996963,
"LogP": 2.9202000000000004,
"Molecular Weight": 272.135,
"QED": 0.898934362429461
} | C11H11Cl2N3O | ['[14*]c1cc(N)n[nH]1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', ['3', '16']], ['[4*]CC[8*]', '[14*]c1cc(N)n[nH]1', ['8', '14']]] |
CC(=O)Nc1ccc(O)c(C(=O)Nc2nc3ccc(C)cc3s2)c1 | {
"ESOL (logS)": -5.866873,
"LogP": 3.521020000000001,
"Molecular Weight": 341.39200000000005,
"QED": 0.6357058071603909
} | C17H15N3O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc(C)cc2s1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(C)cc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']]] |
CNC(=O)c1ccc(CN(C)C(=O)Nc2nc(C3CC3)cs2)cc1 | {
"ESOL (logS)": -7.197248000000002,
"LogP": 3.0440000000000014,
"Molecular Weight": 344.44000000000005,
"QED": 0.8753359254986762
} | C17H20N4O2S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[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*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1',... |
C#CCOC(=O)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F | {
"ESOL (logS)": -5.0674779999999995,
"LogP": 2.2152000000000003,
"Molecular Weight": 313.21,
"QED": 0.495177801049198
} | C13H7F4N3O2 | ['[4*]CC#C', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(F)cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[8*]C(F)(F)F', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']]] |
CC(=O)Nc1cccc(NC(=O)c2cc(C)c(C)s2)c1 | {
"ESOL (logS)": -5.7705596,
"LogP": 3.5756400000000017,
"Molecular Weight": 288.37199999999996,
"QED": 0.9066661125228536
} | C15H16N2O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)c(C)s1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)c(C)s1', ['6', '14']]] |
O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc2[nH]ccc2c1 | {
"ESOL (logS)": -5.672895800000001,
"LogP": 3.2005000000000017,
"Molecular Weight": 321.384,
"QED": 0.7767058993627721
} | C18H19N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N1CCCCC1', '[16*]c1ccc2[nH]ccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N1CCCCC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]ccc2c1', ['6', '16']]] |
COc1ccc(/C=N\O[Si](C)(C)C(C)(C)C)cc1O[Si](C)(C)C(C)(C)C | {
"ESOL (logS)": -10.523277400000005,
"LogP": 6.434900000000007,
"Molecular Weight": 395.6920000000002,
"QED": 0.3161629145180076
} | C20H37NO3Si2 | ['[3*]OC', '[16*]c1ccc(/C=N\\O[Si](C)(C)C(C)(C)C)cc1[16*]', '[3*]O[Si](C)(C)C(C)(C)C'] | [['[3*]OC', '[16*]c1ccc(/C=N\\O[Si](C)(C)C(C)(C)C)cc1[16*]', ['3', '16']], ['[3*]O[Si](C)(C)C(C)(C)C', '[16*]c1ccc(/C=N\\O[Si](C)(C)C(C)(C)C)cc1[16*]', ['3', '16']]] |
Cn1cc(C(N)=O)cc1C(=O)OCC1(CC#N)CC1 | {
"ESOL (logS)": -5.3779906,
"LogP": 0.9746800000000001,
"Molecular Weight": 261.28099999999995,
"QED": 0.7983514307636936
} | C13H15N3O3 | ['[14*]c1cc([16*])cn1C', '[6*]C(N)=O', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[8*]CC#N'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cn1C', ['6', '16']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]CC#N', '[15*]C1([15*])CC1', ['8', '15']]] |
O=C(O)CCNC(=O)c1ccc(-c2cc(C(F)(F)F)cc(Cl)c2CNc2ccc(-c3ccc(Cl)cc3Cl)cc2)cn1 | {
"ESOL (logS)": -15.072775600000003,
"LogP": 8.211200000000003,
"Molecular Weight": 622.8580000000002,
"QED": 0.17502131241873922
} | C29H21Cl3F3N3O3 | ['[4*]CCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[8*]C(F)(F)F', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['8', '16']], ['[4*]C[8*]', '[16... |
CC(=O)Oc1ccc2oc(S(N)(=O)=O)cc2c1 | {
"ESOL (logS)": -3.1400211999999996,
"LogP": 1.0055000000000003,
"Molecular Weight": 255.25099999999998,
"QED": 0.6371507602305967
} | C10H9NO5S | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccc2oc(S(N)(=O)=O)cc2c1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2oc(S(N)(=O)=O)cc2c1', ['3', '16']]] |
O=C(Nc1ccc(-c2ccccc2)cc1)C1CCOC1 | {
"ESOL (logS)": -5.616451600000001,
"LogP": 3.3286000000000016,
"Molecular Weight": 267.32800000000003,
"QED": 0.9259845232611396
} | C17H17NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCOC1', ['6', '15']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccccc1C(=O)Nc1cccc(-c2nc3c(Nc4cccc(F)c4)ncnc3[nH]2)c1 | {
"ESOL (logS)": -9.756688,
"LogP": 5.1635000000000035,
"Molecular Weight": 454.4650000000001,
"QED": 0.32722685454936673
} | C25H19FN6O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nc2c([14*])ncnc2[nH]1', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2c([14*])ncnc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[14*]c1nc2c(... |
O=C(NC1CCCC1)c1cccc(-n2ccnc2)c1 | {
"ESOL (logS)": -4.982151200000001,
"LogP": 2.5447000000000006,
"Molecular Weight": 255.32100000000005,
"QED": 0.9157984682396748
} | C15H17N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1cccc([16*])c1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1ccnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
c1ccc(-c2cnn3cc(CN4CCOCC4)cnc23)cc1 | {
"ESOL (logS)": -4.9589745999999995,
"LogP": 2.2284999999999995,
"Molecular Weight": 294.35799999999995,
"QED": 0.742728005324576
} | C17H18N4O | ['[16*]c1ccccc1', '[16*]c1cnc2c([16*])cnn2c1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cnc2c([16*])cnn2c1', ['8', '16']], ['[16*]c1ccccc1', '[16*]c1cnc2c([16*])cnn2c1', ['16', '16']]] |
Cn1nc(C(=O)NCc2ccco2)cc1NC(=O)C1CCCC1 | {
"ESOL (logS)": -6.3446722000000015,
"LogP": 2.0717999999999996,
"Molecular Weight": 316.36100000000016,
"QED": 0.8834802256262243
} | C16H20N4O3 | ['[14*]c1cc([14*])n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccco1', [... |
C=C(C)[C@@H]1CC[C@]2(C(=O)CC(=O)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 | {
"ESOL (logS)": -10.145578000000008,
"LogP": 7.13710000000001,
"Molecular Weight": 512.7750000000004,
"QED": 0.24702474241343098
} | C33H52O4 | ['[15*][C@]12CC[C@@H](C(=C)C)C1C1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2', '[1*]C(=O)CC([6*])=O', '[3*]OC'] | [['[1*]C(=O)CC([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC([6*])=O', '[15*][C@]12CC[C@@H](C(=C)C)C1C1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
COc1cccc2c(C)c(C(=O)N3CCNCC3C(N)=O)[nH]c12.Cl | {
"ESOL (logS)": -4.293289,
"LogP": 0.8060199999999997,
"Molecular Weight": 352.82200000000006,
"QED": 0.7604239420293748
} | C16H21ClN4O3 | ['[3*]OC', '[14*]c1[nH]c2c([16*])cccc2c1C', '[1*]C([6*])=O', '[5*]N1CCNCC1[13*]', '[6*]C(N)=O', 'Cl'] | [['[1*]C([6*])=O', '[5*]N1CCNCC1[13*]', ['1', '5']], ['[3*]OC', '[14*]c1[nH]c2c([16*])cccc2c1C', ['3', '16']], ['[6*]C(N)=O', '[5*]N1CCNCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1[nH]c2c([16*])cccc2c1C', ['6', '14']]] |
CC(=O)Nc1nonc1NC(=O)c1cccs1 | {
"ESOL (logS)": -3.9413149999999995,
"LogP": 1.3417999999999997,
"Molecular Weight": 252.25500000000002,
"QED": 0.8586767148203652
} | C9H8N4O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nonc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nonc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nonc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC(=O)[C@H]12 | {
"ESOL (logS)": -3.7731994000000024,
"LogP": 3.5282000000000027,
"Molecular Weight": 318.45700000000005,
"QED": 0.7431805889799568
} | C20H30O3 | ['C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(C)O'] | [] |
Cc1ccccc1NC(=S)N1N=C(c2ccccc2O)CC1c1ccc(O)cc1 | {
"ESOL (logS)": -7.220965000000003,
"LogP": 4.9543200000000045,
"Molecular Weight": 403.5070000000002,
"QED": 0.5398186613897497
} | C23H21N3O2S | ['[16*]c1ccccc1C', '[5*]NC(=S)N1N=C(c2ccccc2O)CC1[13*]', '[16*]c1ccc(O)cc1'] | [['[5*]NC(=S)N1N=C(c2ccccc2O)CC1[13*]', '[16*]c1ccccc1C', ['5', '16']], ['[5*]NC(=S)N1N=C(c2ccccc2O)CC1[13*]', '[16*]c1ccc(O)cc1', ['13', '16']]] |
Cc1ccc(CNc2cccc(-n3cccc3)c2)o1 | {
"ESOL (logS)": -6.614582000000002,
"LogP": 3.990820000000002,
"Molecular Weight": 252.31700000000004,
"QED": 0.7605384573497128
} | C16H16N2O | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[9*]n1cccc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
O=C(O)c1ccc(C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)SCc2ccc(Cl)cc2Cl)cc1 | {
"ESOL (logS)": -13.618197800000003,
"LogP": 7.519500000000004,
"Molecular Weight": 567.2440000000003,
"QED": 0.13095676729062208
} | C23H14BrCl2NO5S | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C(=[7*])S[11*]', '[7*]=Cc1ccc(Br)c([N+](=O)[O-])c1', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[4*]C[8*]', '[6*]C(=O)C(=[7*])S[11*]', ['4', '11']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C(=[7*])S[11*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C(=[7*])S[11*]', '[7*]=Cc1ccc(Br)c([N+](=O)[O-])c1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)C1c1ccc(C#N)cc1C(=O)N(C)Cc1nccn1C | {
"ESOL (logS)": -10.571416000000006,
"LogP": 5.0588800000000065,
"Molecular Weight": 564.5680000000002,
"QED": 0.4166473584737535
} | C29H27F3N6O3 | ['[10*]N1C(=O)N(C)C([13*])C(C(C)=O)=C1C', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccc(C#N)cc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nccn1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1C(=O)N(C)C([13*])C(C(C)=O)=C1C', '[16*]c1cccc([16*])c1', ['10... |
COc1ccc(NC(=O)c2[nH]c3ccc(Cl)cc3c2Cl)cc1OCc1cccnc1 | {
"ESOL (logS)": -10.223320400000002,
"LogP": 5.709600000000004,
"Molecular Weight": 442.3020000000002,
"QED": 0.4012045051089525
} | C22H17Cl2N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1[nH]c2ccc(Cl)cc2c1Cl', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c2ccc(Cl)cc2c1Cl', ['6', '14']]... |
CN1CCC[C@@H]1CC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1ccc2c(ccn2C)c1 | {
"ESOL (logS)": -7.813420400000002,
"LogP": 3.1746000000000008,
"Molecular Weight": 430.55200000000013,
"QED": 0.653479298717126
} | C26H30N4O2 | ['[13*][C@H]1CCCN1C', '[1*]C(=O)C[8*]', '[5*]N[C@H]1c2ccccc2C[C@@H]1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(ccn2C)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[C@H]1c2ccccc2C[C@@H]1[15*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N[C@H]1c2ccccc2C[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2c(ccn2C)c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[13*][C@H]1CCCN1C', ['8', '13']]] |
O=C(NC[C@@H]1CCCO1)c1cn(-c2ccc(I)cc2)nn1 | {
"ESOL (logS)": -5.9947058,
"LogP": 1.7807000000000002,
"Molecular Weight": 398.20400000000006,
"QED": 0.7979169313796152
} | C14H15IN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1CCCO1', '[9*]n1cc([14*])nn1', '[16*]c1ccc(I)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[4*]C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(I)cc1', ['9', '16']]] |
O=C(Cc1ccc(F)cc1)Nc1cc(CO)ccn1 | {
"ESOL (logS)": -5.277007599999999,
"LogP": 1.8941999999999999,
"Molecular Weight": 260.268,
"QED": 0.8821028494293731
} | C14H13FN2O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[8*]CO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[8*]CO', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
Cc1c(C(=O)N2CCC3(CCCCN3C(=O)OC(C)(C)C)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2 | {
"ESOL (logS)": -5.521831600000002,
"LogP": 2.758420000000001,
"Molecular Weight": 482.5850000000003,
"QED": 0.7042189108883121
} | C25H34N6O4 | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCC2(CCCCN2[5*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[14*]c1nc2c(c(=O)[nH]1)CCC2'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC2(CCCCN2[5*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(CCCCN2[5*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[14*]c1nc2c(c(=O)[nH]1)CCC2', ['9'... |
O=c1[nH]c(C=Cc2c[nH]c3ccccc23)nc2ccccc12 | {
"ESOL (logS)": -5.089520400000001,
"LogP": 3.5748000000000015,
"Molecular Weight": 287.322,
"QED": 0.591730731579047
} | C18H13N3O | ['[7*]=Cc1nc2ccccc2c(=O)[nH]1', '[7*]=Cc1c[nH]c2ccccc12'] | [['[7*]=Cc1nc2ccccc2c(=O)[nH]1', '[7*]=Cc1c[nH]c2ccccc12', ['7', '7']]] |
O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1C(=O)N1CCC[C@H](O)C1 | {
"ESOL (logS)": -0.6744512000000017,
"LogP": -2.117899999999997,
"Molecular Weight": 294.311,
"QED": 0.6162035961642188
} | C13H18N4O4 | ['[6*]C(=O)[O-]', '[5*]N1Cc2[nH+]c[nH]c2C[C@@H]1[13*]', '[1*]C([1*])=O', '[5*]N1CCC[C@H](O)C1'] | [['[1*]C([1*])=O', '[5*]N1Cc2[nH+]c[nH]c2C[C@@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC[C@H](O)C1', ['1', '5']], ['[6*]C(=O)[O-]', '[5*]N1Cc2[nH+]c[nH]c2C[C@@H]1[13*]', ['6', '13']]] |
CCCn1nc(-c2cccs2)cc(CC#N)c1=O | {
"ESOL (logS)": -5.6200352,
"LogP": 2.4478800000000005,
"Molecular Weight": 259.334,
"QED": 0.8469920960582938
} | C13H13N3OS | ['[8*]CCC', '[9*]n1nc([14*])cc([16*])c1=O', '[14*]c1cccs1', '[8*]CC#N'] | [['[8*]CCC', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '9']], ['[8*]CC#N', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '16']], ['[9*]n1nc([14*])cc([16*])c1=O', '[14*]c1cccs1', ['14', '14']]] |
CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1 | {
"ESOL (logS)": -11.762917000000005,
"LogP": 7.421120000000006,
"Molecular Weight": 548.6470000000003,
"QED": 0.20448928651811066
} | C32H32N6O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[16*]c1ccc([16*])c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', '[8*]C(C)(C)C', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c2ccccc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[9*]n1nc([14*... |
CC(=O)Oc1cn(C(C)=O)c2cccc(Cl)c12 | {
"ESOL (logS)": -3.6908108000000013,
"LogP": 2.8801000000000014,
"Molecular Weight": 251.669,
"QED": 0.7324750703278553
} | C12H10ClNO3 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1cn(C(C)=O)c2cccc(Cl)c12'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cn(C(C)=O)c2cccc(Cl)c12', ['3', '16']]] |
CC(C)(C)n1cc(CNCC(O)c2ccccc2Cl)cn1 | {
"ESOL (logS)": -7.014776000000001,
"LogP": 3.114700000000001,
"Molecular Weight": 307.825,
"QED": 0.892112779820001
} | C16H22ClN3O | ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccccc1Cl', ['8', '16']]] |
C/C(=N\Oc1ccc(Cl)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F | {
"ESOL (logS)": -9.045309200000002,
"LogP": 5.057900000000002,
"Molecular Weight": 427.23100000000005,
"QED": 0.5361249521597378
} | C15H11Cl2F3N2O3S | ['[3*]O/N=C(\\C)c1cc(Cl)ccc1[16*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[12*]S(=O)(=O)C(F)(F)F'] | [['[3*]O/N=C(\\C)c1cc(Cl)ccc1[16*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)C(F)(F)F', ['5', '12']], ['[5*]N[5*]', '[3*]O/N=C(\\C)c1cc(Cl)ccc1[16*]', ['5', '16']]] |
Clc1cncc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1 | {
"ESOL (logS)": -4.4629738,
"LogP": 2.5099,
"Molecular Weight": 315.76400000000007,
"QED": 0.786781340079899
} | C15H14ClN5O | ['[16*]c1cncc(Cl)c1', '[14*]c1ncnc2[nH]cc([16*])c12', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1ncnc2[nH]cc([16*])c12', ['5', '14']], ['[16*]c1cncc(Cl)c1', '[14*]c1ncnc2[nH]cc([16*])c12', ['16', '16']]] |
CCCCCCNc1nc(OC)nc(N2CC3CC(C2)c2cccc(=O)n2C3)n1 | {
"ESOL (logS)": -9.311182200000001,
"LogP": 2.657800000000001,
"Molecular Weight": 398.51100000000014,
"QED": 0.684341865649097
} | C21H30N6O2 | ['[4*]CCCCCC', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[3*]OC', '[5*]N1CC2CC(C1)c1cccc(=O)n1C2'] | [['[3*]OC', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[4*]CCCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CC2CC(C1)c1cccc(=O)n1C2', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']]] |
COc1ccc(CCNC(=O)c2nn(C)cc2Cl)cc1 | {
"ESOL (logS)": -6.3256728,
"LogP": 2.0545999999999998,
"Molecular Weight": 293.754,
"QED": 0.9178401730685529
} | C14H16ClN3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1Cl', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C#CCNC(=O)c1ccccc1NC(=O)Cc1ccccc1F | {
"ESOL (logS)": -6.6930706,
"LogP": 2.3699000000000003,
"Molecular Weight": 310.328,
"QED": 0.8330888439436479
} | C18H15FN2O2 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCN(CC)CCOc1ccc(Nc2ncc3ccc(=O)n(C4CC5CCC4C5)c3n2)cc1 | {
"ESOL (logS)": -11.655598600000005,
"LogP": 4.616800000000004,
"Molecular Weight": 447.5830000000003,
"QED": 0.5161847785885264
} | C26H33N5O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[9*]n1c(=O)ccc2cnc([14*])nc21', '[15*]C1CC2CCC1C2'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(=O)ccc2cnc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])... |
C/C=C(/C)C(=O)N[C@H]1CCCC[C@@H]1CNC(=O)OC(C)(C)C | {
"ESOL (logS)": -6.380664600000001,
"LogP": 3.152300000000001,
"Molecular Weight": 310.43800000000005,
"QED": 0.7838408706051238
} | C17H30N2O3 | ['[7*]=CC', '[1*]C(=O)C(=[7*])C', '[5*]N[5*]', '[15*][C@H]1CCCC[C@@H]1[15*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1CCCC[C@@H]1[15*]', ['5', '15']], ['[7*]=CC', '[1*]C(=O)C(=[7*])C', ['7', ... |
CCCCCCCc1cc(O)cc(OC(=O)c2c(CCCCCCC)cc(O)cc2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)c1 | {
"ESOL (logS)": -19.288434600000006,
"LogP": 2.3457,
"Molecular Weight": 766.878000000001,
"QED": 0.0533608260381721
} | C39H58O15 | ['[8*]CCCCCCC', '[16*]c1cc([16*])cc(O)c1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(O)cc([16*])c1[16*]', '[8*]CCCCCCC', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', '[4*]C[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1cc([16*])cc(O)c1', ['3', '16']], ['[3*]O[3*]', '[16*]... |
COc1ccc(CCC(=O)NCCOc2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -9.755785000000001,
"LogP": 3.4764000000000017,
"Molecular Weight": 333.815,
"QED": 0.7523409353932777
} | C18H20ClNO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cccc(N(Cc2nc3nc(C)cc(C)n3n2)C(=O)C(C)C)c1 | {
"ESOL (logS)": -6.602466200000001,
"LogP": 3.238760000000002,
"Molecular Weight": 337.4270000000001,
"QED": 0.7330328305100894
} | C19H23N5O | ['[16*]c1cccc(C)c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nc2nc(C)cc(C)n2n1', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['8', '14']]] |
COc1cccc(C(=O)NCCn2cnc3ccccc32)c1OC | {
"ESOL (logS)": -7.4658866,
"LogP": 2.4835000000000003,
"Molecular Weight": 325.36800000000005,
"QED": 0.7560430604617968
} | C18H19N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cnc2ccccc21', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
CN(C)C(=O)c1cccc(OCc2noc(-c3cccs3)n2)c1 | {
"ESOL (logS)": -7.125869200000001,
"LogP": 3.0789000000000017,
"Molecular Weight": 329.381,
"QED": 0.7193571188895577
} | C16H15N3O3S | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
CCOC(=O)C1=C(c2ccc(-n3c(C(F)(F)F)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl | {
"ESOL (logS)": -12.895029600000004,
"LogP": 7.061600000000006,
"Molecular Weight": 659.0680000000001,
"QED": 0.18017249108608951
} | C34H26ClF3N6O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC(c2ccc([16*])cc2)=C(C([1*])=O)C1[15*]', '[9*]n1c([14*])nc2cnccc21', '[8*]C(F)(F)F', '[5*]N[5*]', '[14*]c1ccccn1', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C1=C(C)NC(c2ccc([16*])cc2)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=C(C)NC(c2ccc([16*])cc2)=C(C([1*])=O)C1[15*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[8*]C(F)(F)F', '[9*]n1c([14*])nc2cnccc21', ['8', '14']], ['[9*]... |
O=C(O)c1ccccc1CSc1nc2ccccc2n1Cc1ccccc1C(=O)O | {
"ESOL (logS)": -10.159717800000003,
"LogP": 4.773300000000003,
"Molecular Weight": 418.47400000000016,
"QED": 0.4200060520240453
} | C23H18N2O4S | ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1c([14*])nc2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[9... |
CCS(=O)(=O)N1CCC(C(=O)Nc2cccc(C(C)=O)c2)CC1 | {
"ESOL (logS)": -6.498581800000001,
"LogP": 1.8893999999999997,
"Molecular Weight": 338.42900000000014,
"QED": 0.8311262953772686
} | C16H22N2O4S | ['[12*]S(=O)(=O)CC', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1nc(CSCC(=O)N2CCCC[C@@H]2C(=O)[O-])cs1 | {
"ESOL (logS)": -5.6011324,
"LogP": 0.81572,
"Molecular Weight": 313.424,
"QED": 0.8043194440650798
} | C13H17N2O3S2- | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC[C@@H]1[13*]', '[6*]C(=O)[O-]'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC[C@@H]1[13*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)[O-]', '[5*]N1CCCC[C@@H]1[13*]', ['6', '13']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccn3)CC[C@H]12)c1ccccc1 | {
"ESOL (logS)": -7.363147400000001,
"LogP": 1.6592999999999998,
"Molecular Weight": 424.48200000000014,
"QED": 0.6022406797322762
} | C21H20N4O4S | ['[1*]C(=O)[C@@H]([8*])N', '[5*]N[5*]', '[11*]SC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2CC1', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([8*])N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[11*]SC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2CC1', ['5', '15']], ['[1*]C(=O)[C@@H]([8*])N', '[16*]c1ccccc1', ['8', '16']], ['[11*]SC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2CC1', '[14*]c1ccccn1', ['11', '14']]] |
O=C(COc1ccc2c(c1)CCC2)N1CCCC1c1ccccn1 | {
"ESOL (logS)": -6.6879936,
"LogP": 3.312800000000002,
"Molecular Weight": 322.40799999999996,
"QED": 0.8670871376458676
} | C20H22N2O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2', '[5*]N1CCCC1[13*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2', ['3', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1ccccn1', ['13', '14']]] |
CC1CC1c1ccc(CCC(=O)N2CC(C)C(N3CCOCC3)C2)o1 | {
"ESOL (logS)": -7.008381200000001,
"LogP": 2.5147000000000004,
"Molecular Weight": 346.47100000000023,
"QED": 0.8218239781572796
} | C20H30N2O3 | ['[15*]C1CC1C', '[14*]c1ccc([14*])o1', '[1*]C(=O)CC[8*]', '[5*]N1CC([15*])C(C)C1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CC([15*])C(C)C1', ['1', '5']], ['[5*]N1CCOCC1', '[5*]N1CC([15*])C(C)C1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[15*]C1CC1C', ['14', '15']]] |
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