smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cnc(CNC(=O)c2c(Cl)ccc(Cl)c2Cl)s1 | {
"ESOL (logS)": -6.6122702,
"LogP": 4.341720000000001,
"Molecular Weight": 335.64300000000003,
"QED": 0.8477055936156401
} | C12H9Cl3N2OS | ['[14*]c1ncc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(Cl)ccc(Cl)c1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(Cl)ccc(Cl)c1Cl', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncc(C)s1', ['8', '14']]] |
Cc1ncsc1CCn1ccnc1-c1ccncc1 | {
"ESOL (logS)": -6.006451800000001,
"LogP": 2.952720000000001,
"Molecular Weight": 270.361,
"QED": 0.7317903773483518
} | C14H14N4S | ['[14*]c1scnc1C', '[8*]CC[8*]', '[9*]n1ccnc1[14*]', '[16*]c1ccncc1'] | [['[8*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]CC[8*]', '[14*]c1scnc1C', ['8', '14']], ['[9*]n1ccnc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
CSc1ccc(Cc2nnc3sc(-c4cc(Cl)ccc4Cl)nn23)cc1 | {
"ESOL (logS)": -8.377125200000002,
"LogP": 5.472300000000003,
"Molecular Weight": 407.351,
"QED": 0.42083797003641027
} | C17H12Cl2N4S2 | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', '[16*]c1cc(Cl)ccc1Cl'] | [['[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1cc(Cl)ccc1Cl', ['14', '16']]] |
COC(=O)c1ccc(CN2CC(c3nc(-c4cccnc4)no3)C2)cc1 | {
"ESOL (logS)": -6.836431600000001,
"LogP": 2.5176000000000007,
"Molecular Weight": 350.37800000000004,
"QED": 0.654007990949368
} | C19H18N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CC([15*])C1', '[14*]c1noc([14*])n1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[5*]N1CC([15*])C1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CCOc1ccccc1N1CCN(Cc2ccco2)CC1 | {
"ESOL (logS)": -6.941840000000001,
"LogP": 3.0005000000000015,
"Molecular Weight": 286.37500000000006,
"QED": 0.844651191614979
} | C17H22N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1ccc(C2CC(c3ccccc3C)n3nnnc3N2)cc1 | {
"ESOL (logS)": -5.5665254,
"LogP": 3.13642,
"Molecular Weight": 321.384,
"QED": 0.8026608248731611
} | C18H19N5O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*]C1CC(c2ccccc2C)n2nnnc2N1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[13*]C1CC(c2ccccc2C)n2nnnc2N1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
Cc1cccc2cnn(CCC(=O)NC(C)c3ccccc3)c12 | {
"ESOL (logS)": -7.457560000000003,
"LogP": 3.6122200000000024,
"Molecular Weight": 307.39700000000005,
"QED": 0.7824347145040466
} | C19H21N3O | ['[9*]n1ncc2cccc(C)c21', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cccc(C)c21', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NNC(=S)NCCc1ccccc1)c1cc([N+](=O)[O-])c[nH]1 | {
"ESOL (logS)": -5.8818475999999995,
"LogP": 1.274499999999999,
"Molecular Weight": 333.37300000000005,
"QED": 0.37241304211803655
} | C14H15N5O3S | ['[5*]NC(=S)NNC([6*])=O', '[4*]CC[8*]', '[16*]c1ccccc1', '[14*]c1cc([N+](=O)[O-])c[nH]1'] | [['[4*]CC[8*]', '[5*]NC(=S)NNC([6*])=O', ['4', '5']], ['[5*]NC(=S)NNC([6*])=O', '[14*]c1cc([N+](=O)[O-])c[nH]1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(/C=C\C(=O)NCc2ccc3[nH]c(C)cc3c2)cc(OC)c1OC | {
"ESOL (logS)": -9.396736400000002,
"LogP": 3.8317200000000025,
"Molecular Weight": 380.44400000000013,
"QED": 0.6112058188022178
} | C22H24N2O4 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2[nH]c(C)cc2c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1cc([16*])c([16*])c([16*])c1', '... |
O=C(Cc1ccc(F)c(F)c1)Nc1ccc(-n2ccnc2)c(Cl)c1 | {
"ESOL (logS)": -7.2026754,
"LogP": 3.985100000000002,
"Molecular Weight": 347.75200000000007,
"QED": 0.7754964162696609
} | C17H12ClF2N3O | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[9*]n1ccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])c(Cl)c1', ['9', '16']]] |
CC[C@@H](C)[C@@]12OC(=O)[C@@]3(O)C[C@@H](O1)c1c(cc(O)c(C)c1O)[C@@]23C | {
"ESOL (logS)": -4.165690200000001,
"LogP": 2.16922,
"Molecular Weight": 334.3680000000001,
"QED": 0.7174530790988658
} | C18H22O6 | ['[8*][C@H](C)CC', '[13*][C@@]12OC(=O)[C@@]3(O)C[C@@H](O1)c1c(cc(O)c(C)c1O)[C@@]23C'] | [['[8*][C@H](C)CC', '[13*][C@@]12OC(=O)[C@@]3(O)C[C@@H](O1)c1c(cc(O)c(C)c1O)[C@@]23C', ['8', '13']]] |
Cn1cc(CNC(=O)CCCn2ccc3cc(Cl)ccc32)cn1 | {
"ESOL (logS)": -7.969701800000001,
"LogP": 3.1248000000000014,
"Molecular Weight": 330.8190000000001,
"QED": 0.7546301151098448
} | C17H19ClN4O | ['[16*]c1cnn(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[9*]n1ccc2cc(Cl)ccc21'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[9*]n1ccc2cc(Cl)ccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2ccccc2S(N)(=O)=O)cc1 | {
"ESOL (logS)": -4.681635400000001,
"LogP": -0.024679999999999036,
"Molecular Weight": 412.4490000000001,
"QED": 0.5151522624836327
} | C15H16N4O6S2 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)NNC([6*])=O', '[16*]c1ccccc1S(N)(=O)=O'] | [['[1*]C(=O)NNC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[1*]C(=O)NNC([6*])=O', '[16*]c1ccccc1S(N)(=O)=O', ['6', '16']]] |
CNC(=S)N/N=C1\C(O)=Nc2ccc(C(C)C)cc21 | {
"ESOL (logS)": -4.029510999999999,
"LogP": 2.2096,
"Molecular Weight": 276.365,
"QED": 0.5720129470536629
} | C13H16N4OS | ['[16*]c1ccc2c(c1)/C(=N/NC(=S)NC)C(O)=N2', '[8*]C(C)C'] | [['[8*]C(C)C', '[16*]c1ccc2c(c1)/C(=N/NC(=S)NC)C(O)=N2', ['8', '16']]] |
CO[C@H]1[C@H](O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]12 | {
"ESOL (logS)": -4.560852600000001,
"LogP": 3.5840000000000023,
"Molecular Weight": 320.473,
"QED": 0.8030094998078915
} | C20H32O3 | ['[3*]OC', '[15*][C@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12'] | [['[3*]OC', '[15*][C@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12', ['3', '15']]] |
CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CCOCC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O | {
"ESOL (logS)": -11.513000200000004,
"LogP": 5.724900000000006,
"Molecular Weight": 701.986,
"QED": 0.33642098491747024
} | C41H67NO8 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*][C@@H]([8*])C(C)(C)O', '[13*][C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H]([15*])CC[C@@]45C[C@@]35CC[C@]21C', '[3*]O[3*]', '[5*]N1CCO[C@@H]([13*])C1', '[15*]C1CCOCC1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@@H]([8*])C(C)(C)O', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCO[C@@H]([13*])C1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H]([15*])CC[C@@]45C[C@@]35CC[C@]21C', ['3', '15']], ['[5*]N1CCO[C@@H]([13... |
COC(=O)c1nsc(C(=O)N2CCCC2)c1N | {
"ESOL (logS)": -2.9120307999999997,
"LogP": 0.7479,
"Molecular Weight": 255.29899999999995,
"QED": 0.7879708182199796
} | C10H13N3O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']]] |
COc1ccc(CNC(=O)CNc2cccc(NC(C)=O)c2)cc1 | {
"ESOL (logS)": -8.0883778,
"LogP": 2.381900000000001,
"Molecular Weight": 327.38400000000007,
"QED": 0.7293706647223467
} | C18H21N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16... |
CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](... | {
"ESOL (logS)": -90.80734309999985,
"LogP": -13.330530000000122,
"Molecular Weight": 3452.8349999999887,
"QED": 0.009576346671140306
} | C156H235N41O48 | ['[1*]C(=O)C([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*... | [['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1... |
CCOC(=O)C(C)NS(=O)(=O)c1ccccc1Cl | {
"ESOL (logS)": -6.0079242,
"LogP": 1.5698999999999999,
"Molecular Weight": 291.756,
"QED": 0.8359460474464364
} | C11H14ClNO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Cl'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Cl', ['5', '12']]] |
O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2ccccc2Cl)CC1 | {
"ESOL (logS)": -9.429404800000006,
"LogP": 5.273400000000006,
"Molecular Weight": 445.99400000000026,
"QED": 0.5800071320658086
} | C27H28ClN3O | ['[10*]N1CC([13*])([13*])NC1=O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[10*]N1CC([13*])([13*])NC1=O', '[5*]N1CCC([15*])CC1', ['10', '15']], ['[10*]N1CC([13*])([13*])NC1=O', '[16*]c1ccccc1', ['13', '16']], ['[10*]N1CC([13*])([13*])NC1=O', '[16*]c1ccccc1', ['13', '16']]] |
Cn1cccc(NC(=O)c2scnc2C2CC2)c1=O | {
"ESOL (logS)": -4.6131096,
"LogP": 1.9714999999999998,
"Molecular Weight": 275.333,
"QED": 0.9311082427419597
} | C13H13N3O2S | ['[16*]c1cccn(C)c1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccn(C)c1=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
COc1ccc(CNS(=O)(=O)c2cccc(C(=N)N)c2)cc1 | {
"ESOL (logS)": -6.7165883,
"LogP": 1.4577699999999998,
"Molecular Weight": 319.386,
"QED": 0.5534008154406206
} | C15H17N3O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C(=N)N)c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C(=N)N)c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=[N+]([O-])c1ccc(N2CCN(c3ncnc4sccc34)CC2)nc1 | {
"ESOL (logS)": -5.1170738,
"LogP": 2.3211000000000004,
"Molecular Weight": 342.3840000000001,
"QED": 0.5329073165250794
} | C15H14N6O2S | ['[14*]c1ccc([N+](=O)[O-])cn1', '[5*]N1CCN([5*])CC1', '[14*]c1ncnc2sccc12'] | [['[5*]N1CCN([5*])CC1', '[14*]c1ccc([N+](=O)[O-])cn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc2sccc12', ['5', '14']]] |
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)CCOc1ccc(Cl)cc1 | {
"ESOL (logS)": -9.8594608,
"LogP": 2.520500000000001,
"Molecular Weight": 468.9590000000002,
"QED": 0.5914784058352389
} | C21H25ClN2O6S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCOCC1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['... |
CC(=O)N1CCC(C(=O)N2CCCC2c2nc(C3CC3)no2)CC1 | {
"ESOL (logS)": -4.9683748,
"LogP": 1.869,
"Molecular Weight": 332.40400000000017,
"QED": 0.8440324345414204
} | C17H24N4O3 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
Cc1sc(NC(=O)CS(=O)(=O)c2ccccc2)c(C#N)c1C | {
"ESOL (logS)": -6.146299000000002,
"LogP": 2.649020000000001,
"Molecular Weight": 334.4220000000001,
"QED": 0.9309256359822187
} | C15H14N2O3S2 | ['[14*]c1sc(C)c(C)c1C#N', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccccc1'] | [['[1*]C(=O)CS(=O)(=O)c1ccccc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1C#N', ['5', '14']]] |
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cnccn1 | {
"ESOL (logS)": -7.736393600000001,
"LogP": 4.799720000000002,
"Molecular Weight": 372.35,
"QED": 0.6903967068364047
} | C19H15F3N4O | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1c2c(c(C=O)n1-c1ccccc1)C(C)(C)CC2(C)C(N)=O | {
"ESOL (logS)": -5.624649,
"LogP": 3.02252,
"Molecular Weight": 310.39700000000005,
"QED": 0.8856261771517734
} | C19H22N2O2 | ['[9*]n1c(C)c2c(c1C=O)C(C)(C)CC2(C)C(N)=O', '[16*]c1ccccc1'] | [['[9*]n1c(C)c2c(c1C=O)C(C)(C)CC2(C)C(N)=O', '[16*]c1ccccc1', ['9', '16']]] |
O=C(CNC(=O)C1CCCC1)Nc1ccc(F)cc1OCC1CC1 | {
"ESOL (logS)": -8.564646200000002,
"LogP": 2.859400000000001,
"Molecular Weight": 334.39100000000013,
"QED": 0.805595314677367
} | C18H23FN2O3 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6',... |
CCCNc1cccc(NC(=O)C(=O)OCC)c1C#N | {
"ESOL (logS)": -5.970431,
"LogP": 1.8817799999999998,
"Molecular Weight": 275.30799999999994,
"QED": 0.6320967184606144
} | C14H17N3O3 | ['[4*]CCC', '[5*]N[5*]', '[16*]c1cccc([16*])c1C#N', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C#N', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C#N', ['5', '16']]] |
COc1ccc(C2CC(=O)Nc3[nH]nc(C)c32)cc1 | {
"ESOL (logS)": -3.9717332,
"LogP": 2.20082,
"Molecular Weight": 257.293,
"QED": 0.8663054740312593
} | C14H15N3O2 | ['[3*]OC', '[16*]c1ccc(C2CC(=O)Nc3[nH]nc(C)c32)cc1'] | [['[3*]OC', '[16*]c1ccc(C2CC(=O)Nc3[nH]nc(C)c32)cc1', ['3', '16']]] |
CCCCCc1ccc(C(=O)N(CCN2CCOCC2)Cc2ccc(C(F)(F)F)cc2)cc1 | {
"ESOL (logS)": -13.319848200000003,
"LogP": 5.412700000000005,
"Molecular Weight": 462.5560000000001,
"QED": 0.4426668372273087
} | C26H33F3N2O2 | ['[8*]CCCCC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CCCCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc... |
COc1ccc(Nc2ncc(C(C)=O)c(Oc3cccc4c3C(=O)CC4)n2)cc1 | {
"ESOL (logS)": -8.908486200000002,
"LogP": 4.3526000000000025,
"Molecular Weight": 389.4110000000002,
"QED": 0.6267362348317636
} | C22H19N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', '[6*]C(C)=O', '[3*]O[3*]', '[16*]c1cccc2c1C(=O)CC2'] | [['[3*]O[3*]', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2c1C(=O)CC2', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[14*]c1ncc([16*])c([14*])n1', ... |
CC(C)(C)OC(=O)N1CCCC1C(=O)NCc1cc(F)ccc1F | {
"ESOL (logS)": -5.784009000000001,
"LogP": 2.980500000000001,
"Molecular Weight": 340.37,
"QED": 0.9202015715880707
} | C17H22F2N2O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1cc(F)ccc1F', ['8', '16'... |
C=CCc1cc(/C=C/C(=O)/C=C/c2ccc3ccccc3c2)ccc1OC | {
"ESOL (logS)": -10.785321800000004,
"LogP": 5.872600000000006,
"Molecular Weight": 354.44900000000007,
"QED": 0.39152304469274396
} | C25H22O2 | ['[8*]CC=C', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)C=[7*]', '[7*]=Cc1ccc2ccccc2c1', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)C=[7*]', ['7', '7']], ['[7*]=CC(=O)C=[7*]', '[7*]=Cc1ccc2ccccc2c1', ['7', '7']], ['[8*]CC=C', '[7*]=Cc1ccc([16*])c([16*])c1', ['8', '16']]] |
CC[Te]CC(O)COc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -7.4226194,
"LogP": 0.6344,
"Molecular Weight": 386.9270000000001,
"QED": 0.672588927991187
} | C11H17NO4STe | ['[4*]CC(O)C[Te]CC', '[3*]O[3*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[3*]O[3*]', '[4*]CC(O)C[Te]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['3', '16']]] |
CC(C)(O)C#Cc1ccc(-c2cn(Cc3n[nH]c(=O)[nH]3)nn2)cc1 | {
"ESOL (logS)": -3.8090687999999995,
"LogP": 0.5271999999999993,
"Molecular Weight": 324.344,
"QED": 0.6083036769121345
} | C16H16N6O2 | ['[16*]c1ccc(C#CC(C)(C)O)cc1', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1'] | [['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(C#CC(C)(C)O)cc1', ['14', '16']]] |
OC(c1ccccc1)C(Nc1ccccn1)c1ccccc1 | {
"ESOL (logS)": -7.510361200000002,
"LogP": 3.9684000000000026,
"Molecular Weight": 290.366,
"QED": 0.7471002698860769
} | C19H18N2O | ['[4*]C([8*])C([8*])O', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[4*]C([8*])C([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C([8*])C([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])C([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc1OC | {
"ESOL (logS)": -6.143236400000003,
"LogP": 3.6677000000000026,
"Molecular Weight": 360.4170000000002,
"QED": 0.7722037996217163
} | C21H20N4O2 | ['[3*]OC', '[16*]c1ccc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc1[16*]', ['3', '16']]] |
CC(Cc1c(F)cccc1F)NC(=O)N1CC(C)OC(C)C1 | {
"ESOL (logS)": -5.5088300000000014,
"LogP": 2.714600000000001,
"Molecular Weight": 312.36000000000007,
"QED": 0.9322186002823549
} | C16H22F2N2O2 | ['[4*]C(C)C[8*]', '[16*]c1c(F)cccc1F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
CCN(Cc1cccs1)C(=O)C1CC2CCC1O2 | {
"ESOL (logS)": -5.925726600000001,
"LogP": 2.6641000000000012,
"Molecular Weight": 265.37799999999993,
"QED": 0.8373753326649719
} | C14H19NO2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C([6*])=O', '[15*]C1CC2CCC1O2'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1O2', ['6', '15']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(c1ccco1)N(C)S(=O)(=O)c1ccc(F)cc1Cl | {
"ESOL (logS)": -6.748061800000002,
"LogP": 3.453800000000003,
"Molecular Weight": 317.769,
"QED": 0.8674624262760701
} | C13H13ClFNO3S | ['[4*]C([8*])C', '[14*]c1ccco1', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1Cl'] | [['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1Cl', ['5', '12']], ['[4*]C([8*])C', '[14*]c1ccco1', ['8', '14']]] |
C=CCNC(=O)Cc1csc(NC(=O)c2cnccn2)n1 | {
"ESOL (logS)": -6.2817143999999985,
"LogP": 1.0300999999999996,
"Molecular Weight": 303.347,
"QED": 0.7768925750929934
} | C13H13N5O2S | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
COc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1 | {
"ESOL (logS)": -6.3546228000000005,
"LogP": 3.160800000000001,
"Molecular Weight": 305.374,
"QED": 0.8956341788691605
} | C17H23NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC([15*])(C)C1(C)C', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])(C)C1(C)C', ['6', '15']], ['[6*]C(=O)O', '[15*]C1CCC([15*])(C)C1(C)C', ['6', '15']]] |
CCOC(=O)CCS(=O)(=O)N1CCC(CO)CC1 | {
"ESOL (logS)": -5.599450599999999,
"LogP": -0.026300000000000212,
"Molecular Weight": 279.35800000000006,
"QED": 0.6904669418102665
} | C11H21NO5S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CCS([12*])(=O)=O', '[5*]N1CCC([15*])CC1', '[8*]CO'] | [['[1*]C(=O)CCS([12*])(=O)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[1*]C(=O)CCS([12*])(=O)=O', ['5', '12']], ['[8*]CO', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Nc1nc(-c2ccc3ccccc3c2)c(C2(O)C(=O)Nc3c(Br)cc(F)cc32)s1 | {
"ESOL (logS)": -6.628115600000001,
"LogP": 4.635100000000002,
"Molecular Weight": 470.32300000000004,
"QED": 0.3986523277387228
} | C21H13BrFN3O2S | ['[14*]c1nc(N)sc1C1(O)C(=O)Nc2c(Br)cc(F)cc21', '[16*]c1ccc2ccccc2c1'] | [['[14*]c1nc(N)sc1C1(O)C(=O)Nc2c(Br)cc(F)cc21', '[16*]c1ccc2ccccc2c1', ['14', '16']]] |
Cn1c(-c2ccccn2)nc2ccc(C(=O)NCc3ccc(F)cc3)c(O)c2c1=O | {
"ESOL (logS)": -6.524512200000002,
"LogP": 2.7702000000000013,
"Molecular Weight": 404.40100000000007,
"QED": 0.5452117802542429
} | C22H17FN4O3 | ['[14*]c1nc2ccc([16*])c(O)c2c(=O)n1C', '[14*]c1ccccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])c(O)c2c(=O)n1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1nc2ccc([16*])c(O)c2c(=O)n1C', '[14*]c1ccccn1', ['14', '14']]] |
CCc1c(C)nc(SCC(=O)Nc2ccc(F)cc2F)[nH]c1=O | {
"ESOL (logS)": -6.9173990000000005,
"LogP": 2.6497200000000003,
"Molecular Weight": 339.367,
"QED": 0.6486362627742176
} | C15H15F2N3O2S | ['[8*]CC', '[14*]c1nc(C)c([16*])c(=O)[nH]1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[8*]CC', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['11', '14']]] |
O=C(c1cc(Cl)c[nH]1)N1CCCC1c1noc(C2CC2)n1 | {
"ESOL (logS)": -5.462522600000001,
"LogP": 2.905800000000001,
"Molecular Weight": 306.75300000000004,
"QED": 0.9457592575212797
} | C14H15ClN4O2 | ['[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1', '[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CC(=O)Nc1ccc(S(=O)(=O)NCC(O)Cc2ccccc2)cc1 | {
"ESOL (logS)": -7.6801758,
"LogP": 1.5268999999999995,
"Molecular Weight": 348.42400000000004,
"QED": 0.7069528877792276
} | C17H20N2O4S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CC(O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(O)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]CC(O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@@H](NC(=O)c1nc(N2CCC(F)(F)CC2)c2cnccn12)C(C)(C)C | {
"ESOL (logS)": -5.901049600000001,
"LogP": 3.1292000000000018,
"Molecular Weight": 365.42800000000005,
"QED": 0.9077602135898184
} | C18H25F2N5O | ['[4*][C@H](C)C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])n2ccncc12', '[5*]N1CCC(F)(F)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC(F)(F)CC1', '[14*]c1nc([14*])n2ccncc12', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])n2ccncc12', ['6', '14']]] |
O=C(NCCn1ccnc1-c1ncccn1)c1ccc(F)cc1 | {
"ESOL (logS)": -6.27698,
"LogP": 1.9091999999999996,
"Molecular Weight": 311.32000000000005,
"QED": 0.7809980667675245
} | C16H14FN5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ccnc1[14*]', '[14*]c1ncccn1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[9*]n1ccnc1[14*]', '[14*]c1ncccn1', ['14', '14']]] |
O=C(NCCC(=O)N1CCCc2ccccc21)c1cnccn1 | {
"ESOL (logS)": -5.3870303999999996,
"LogP": 1.5758999999999996,
"Molecular Weight": 310.357,
"QED": 0.930013191261585
} | C17H18N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCc2ccccc21', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
Cc1n[nH]c(C)c1C(C)CC(=O)NC(C)C(O)c1ccc(F)cc1 | {
"ESOL (logS)": -7.776573600000001,
"LogP": 2.897540000000001,
"Molecular Weight": 333.407,
"QED": 0.760465184450043
} | C18H24FN3O2 | ['[16*]c1c(C)n[nH]c1C', '[1*]C(=O)CC([8*])C', '[5*]N[5*]', '[4*]C(C)C([8*])O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC([8*])C', '[16*]c1c(C)n[nH]c1C', ['8', '16']], ['[4*]C(C)C([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC[C@H](C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O | {
"ESOL (logS)": -48.84840090000004,
"LogP": -5.169329999999952,
"Molecular Weight": 1790.1740000000016,
"QED": 0.014270935673956157
} | C82H132N24O19S | ['[1*]C(=O)[C@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C'... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5... |
COC(=O)CCN(C(=O)c1cccc(-c2ccoc2)c1)C(C)C | {
"ESOL (logS)": -8.088276800000003,
"LogP": 3.3603000000000023,
"Molecular Weight": 315.3690000000001,
"QED": 0.7669563074035205
} | C18H21NO4 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1ccoc1', '[4*]C(C)C'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccoc1', ['16', '16']]] |
CCCc1cc(C(=O)OCC(=O)N2c3ccccc3CC2C)[nH]n1 | {
"ESOL (logS)": -6.812764800000001,
"LogP": 2.4968000000000004,
"Molecular Weight": 327.38400000000007,
"QED": 0.8562490544775023
} | C18H21N3O3 | ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
Cc1ccc2nc(CCCNC(=O)c3ccc(=O)[nH]c3)[nH]c2c1C | {
"ESOL (logS)": -6.560484000000001,
"LogP": 2.23064,
"Molecular Weight": 324.38400000000007,
"QED": 0.6286049860889823
} | C18H20N4O2 | ['[14*]c1nc2ccc(C)c(C)c2[nH]1', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']], ['[4*]CCC[8*]', '[14*]c1nc2ccc(C)c(C)c2[nH]1', ['8', '14']]] |
COC(=O)NC1=NCC(c2ccc(F)cc2)CN1 | {
"ESOL (logS)": -2.5132532,
"LogP": 1.2245,
"Molecular Weight": 251.261,
"QED": 0.7886184642744617
} | C12H14FN3O2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]NC1=NCC([15*])CN1', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]NC1=NCC([15*])CN1', ['1', '5']], ['[5*]NC1=NCC([15*])CN1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
Cc1c(Cl)cccc1NC(=O)Cn1cc(N)cn1 | {
"ESOL (logS)": -4.606705799999999,
"LogP": 2.0658199999999995,
"Molecular Weight": 264.71599999999995,
"QED": 0.8912791674319029
} | C12H13ClN4O | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc(N)cn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(N)cn1', ['8', '9']]] |
CCCCCNC(=O)c1ccc2c(c1)OCC(=O)N2 | {
"ESOL (logS)": -6.0569408,
"LogP": 1.9374999999999998,
"Molecular Weight": 262.30899999999997,
"QED": 0.7967761609108506
} | C14H18N2O3 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2', ['6', '16']]] |
CCNc1nc(C(=O)N(C)Cc2cnccn2)cs1 | {
"ESOL (logS)": -5.8289616,
"LogP": 1.6370999999999998,
"Molecular Weight": 277.353,
"QED": 0.8992234709254563
} | C12H15N5OS | ['[4*]CC', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cnccn1', ['8', '14']]] |
CCOc1c(Cl)cc(C(=O)NC2CCCC2)cc1OC | {
"ESOL (logS)": -7.2766594000000016,
"LogP": 3.4197000000000024,
"Molecular Weight": 297.78200000000004,
"QED": 0.9056732493727706
} | C15H20ClNO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['6', '16']]] |
COc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(C)CC2.O=C(O)/C=C\C(=O)O | {
"ESOL (logS)": -7.553816000000002,
"LogP": 3.0354,
"Molecular Weight": 413.4700000000002,
"QED": 0.7275051624227973
} | C23H27NO6 | ['[3*]OC', '[16*]c1cc2c(cc1[16*])[C@@H](c1ccccc1)CN(C)CC2', '[3*]OC', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[3*]OC', '[16*]c1cc2c(cc1[16*])[C@@H](c1ccccc1)CN(C)CC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])[C@@H](c1ccccc1)CN(C)CC2', ['3', '16']], ['[7*]=CC(=O)O', '[7*]=CC(=O)O', ['7', '7']]] |
Cc1ccc2c(c1)c(=O)c(C(=O)N1CCC(C(N)=O)CC1)nn2C | {
"ESOL (logS)": -3.3249410000000004,
"LogP": 0.5794199999999999,
"Molecular Weight": 328.37200000000007,
"QED": 0.8715264867382441
} | C17H20N4O3 | ['[14*]c1nn(C)c2ccc(C)cc2c1=O', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2ccc(C)cc2c1=O', ['6', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
COc1cc(C(=O)OCc2ccc3nn[nH]c3c2)cc(OC)c1C | {
"ESOL (logS)": -6.771035600000001,
"LogP": 2.6405200000000004,
"Molecular Weight": 327.34000000000015,
"QED": 0.7250509478260742
} | C17H17N3O4 | ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc2nn[nH]c2c1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2nn[nH]c2c1', ['8', '16']]... |
O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCOCC5)cc4)cc3)ccc(O)c2[nH]1 | {
"ESOL (logS)": -13.477862400000003,
"LogP": 3.5540000000000025,
"Molecular Weight": 544.6520000000004,
"QED": 0.1719329147121387
} | C31H36N4O5 | ['[16*]c1ccc(O)c2[nH]c(=O)ccc12', '[4*]C[C@@H]([8*])O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['... |
Cc1ccc2nc(NC(=O)c3snnc3C)sc2c1 | {
"ESOL (logS)": -4.558984800000001,
"LogP": 3.016940000000001,
"Molecular Weight": 290.37300000000005,
"QED": 0.7874476129968281
} | C12H10N4OS2 | ['[14*]c1nc2ccc(C)cc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1snnc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(C)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1snnc1C', ['6', '14']]] |
COc1ccc(N/C([S-])=[NH+]/Cc2ccc(F)cc2)cc1 | {
"ESOL (logS)": -5.2370876,
"LogP": 1.4298999999999997,
"Molecular Weight": 290.363,
"QED": 0.5078607667158658
} | C15H15FN2OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N/C([S-])=[NH+]/C[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N/C([S-])=[NH+]/C[8*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N/C([S-])=[NH+]/C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(=O)NCCC[NH+](C)Cc1c(C)nn(-c2ccc(F)cc2)c1C | {
"ESOL (logS)": -7.4938304,
"LogP": 1.1691400000000007,
"Molecular Weight": 333.43100000000004,
"QED": 0.7475533265664018
} | C18H26FN4O+ | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*][NH+]([5*])C', '[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccc(F)cc1', ['9', '16']]] |
Oc1ccc(Cl)cc1/C=N/Cc1ccccc1 | {
"ESOL (logS)": -5.694156800000002,
"LogP": 3.6647000000000025,
"Molecular Weight": 245.70900000000003,
"QED": 0.8226860498171653
} | C14H12ClNO | ['[8*]C/N=C/c1cc(Cl)ccc1O', '[16*]c1ccccc1'] | [['[8*]C/N=C/c1cc(Cl)ccc1O', '[16*]c1ccccc1', ['8', '16']]] |
CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCN(CC)C2 | {
"ESOL (logS)": -13.022733000000006,
"LogP": 6.181500000000005,
"Molecular Weight": 519.7400000000002,
"QED": 0.27626533462050906
} | C28H33N5OS2 | ['[4*][C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[5*]N1CCc2c(sc([14*])c2[16*])C1', '[14*]c1nc2cc([16*])ccc2s1', '[16*]c1ccncc1', '[4*]CC'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['5', '14']], ['[14*]c1nc2cc([16*])ccc2s1', '[5*]N1CCc2c(sc([14*])c2[16*]... |
CC(Sc1nccn1C)C(=O)Nc1ccc(C#N)cc1 | {
"ESOL (logS)": -5.6984124000000005,
"LogP": 2.41108,
"Molecular Weight": 286.36,
"QED": 0.8761653183723356
} | C14H14N4OS | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nccn1C', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nccn1C', ['11', '14']]] |
CCN(CC)C(=O)c1ccc(Nc2cccc(F)c2C#N)cc1 | {
"ESOL (logS)": -7.6779094000000025,
"LogP": 3.9229800000000026,
"Molecular Weight": 311.36000000000007,
"QED": 0.9101424864538645
} | C18H18FN3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cccc(F)c1C#N'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(F)c1C#N', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(Oc2cc(CNC(=O)c3cccc(C)n3)ccn2)cc1 | {
"ESOL (logS)": -8.265247600000002,
"LogP": 3.515920000000002,
"Molecular Weight": 349.39000000000004,
"QED": 0.7370312834276995
} | C20H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([16*]... |
CNC(=O)Cn1nnc(-c2nc(-c3ccc(C)cc3)no2)c1N | {
"ESOL (logS)": -4.4805738,
"LogP": 0.63172,
"Molecular Weight": 313.3210000000001,
"QED": 0.7233376288488812
} | C14H15N7O2 | ['[5*]NC', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])c1N', '[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])c1N', ['8', '9']], ['[9*]n1nnc([14*])c1N', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(=O)OCc1cnc(C)c(OC(C)=O)c1/C=N/Nc1ncccn1 | {
"ESOL (logS)": -6.7658112,
"LogP": 1.6144199999999997,
"Molecular Weight": 343.343,
"QED": 0.4776771207442892
} | C16H17N5O4 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cnc(C)c([16*])c1/C=N/Nc1ncccn1', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cnc(C)c([16*])c1/C=N/Nc1ncccn1', ['3', '16']], ['[4*]C[8*]', '[16*]c1cnc(C)c([16*])c1/C=N/Nc1ncccn1', ['8', '16']]] |
CCC(C)NC(=O)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 | {
"ESOL (logS)": -6.510660800000002,
"LogP": 2.9730000000000016,
"Molecular Weight": 328.334,
"QED": 0.923664755484036
} | C16H19F3N2O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
CCC(C)C(O)CNC(=O)NCc1ccc(C)cc1N(C)C | {
"ESOL (logS)": -7.9584642,
"LogP": 2.26722,
"Molecular Weight": 307.43800000000005,
"QED": 0.7238440693261404
} | C17H29N3O2 | ['[4*]CC(O)C(C)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(O)C(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
O=C(Nc1nc2cc(-c3ccncc3)ccn2n1)c1cccc(Cl)c1 | {
"ESOL (logS)": -6.161752200000001,
"LogP": 3.697000000000002,
"Molecular Weight": 349.78100000000006,
"QED": 0.6118355521357912
} | C18H12ClN5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccn2n1', '[16*]c1ccncc1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccn2n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[14*]c1nc2cc([16*])ccn2n1', '[16*]c1ccncc1', ['16', '16']]] |
Nc1cc2c(cc1NC(=O)c1ccccc1F)OCO2 | {
"ESOL (logS)": -4.1293632,
"LogP": 2.3889000000000005,
"Molecular Weight": 274.25100000000003,
"QED": 0.8245612835846403
} | C14H11FN2O3 | ['[16*]c1cc2c(cc1N)OCO2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1N)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
COc1cccc(C(=O)C2CCCN(Cc3ccc(F)cc3)C2)c1 | {
"ESOL (logS)": -7.847269800000001,
"LogP": 3.9292000000000025,
"Molecular Weight": 327.399,
"QED": 0.7794463235976833
} | C20H22FNO2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(C(=O)O)CC[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(C[C@@H](O)[C@H](O)[C@@]3(C)CO)[C@@H]12 | {
"ESOL (logS)": -7.707228000000006,
"LogP": 4.801700000000007,
"Molecular Weight": 518.7350000000004,
"QED": 0.3999140183406472
} | C31H50O6 | ['[3*]OC', '[15*][C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3([15*])CC[C@@]2(C)[C@]2(C)CC[C@H]3[C@@]([15*])(C)[C@@H](O)[C@H](O)C[C@]3(C)[C@@H]12', '[6*]C(=O)O', '[8*]CO'] | [['[3*]OC', '[15*][C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3([15*])CC[C@@]2(C)[C@]2(C)CC[C@H]3[C@@]([15*])(C)[C@@H](O)[C@H](O)C[C@]3(C)[C@@H]12', ['3', '15']], ['[6*]C(=O)O', '[15*][C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3([15*])CC[C@@]2(C)[C@]2(C)CC[C@H]3[C@@]([15*])(C)[C@@H](O)[C@H](O)C[C@]3(C)[C@@H]12', ['6', '15']], ['[8*]CO', '[15... |
CCCCCCCCc1ccc(CC[C@](N)(CO)COP(=O)(O)O)cc1 | {
"ESOL (logS)": -14.1666524,
"LogP": 3.3213000000000017,
"Molecular Weight": 387.45700000000005,
"QED": 0.2876774569343706
} | C19H34NO5P | ['[8*]CCCCCCCC', '[16*]c1ccc([16*])cc1', '[4*]C[C@@](N)(CO)CC[8*]', '[3*]OP(=O)(O)O'] | [['[3*]OP(=O)(O)O', '[4*]C[C@@](N)(CO)CC[8*]', ['3', '4']], ['[8*]CCCCCCCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[C@@](N)(CO)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)C)c3F)C2)cc1 | {
"ESOL (logS)": -8.259265200000002,
"LogP": 3.1415000000000015,
"Molecular Weight": 386.4710000000001,
"QED": 0.8266091287070209
} | C21H27FN4O2 | ['[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*]c1nccc([16*])c1F', '[5*]N(C)C'] | [['[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*]N(C)C', '[14*]c1nccc([16*])c1F', ['5', '14']], ['[5*]N1CC[C@@H]([15*])C1', '[14*]c1nccc([16*])c1F', ['5', '16']], ['[4... |
CCCNc1nc(-c2cnn(CC)c2)ccc1C#N | {
"ESOL (logS)": -6.401920400000001,
"LogP": 2.6585800000000006,
"Molecular Weight": 255.325,
"QED": 0.8915347504099284
} | C14H17N5 | ['[4*]CCC', '[5*]N[5*]', '[14*]c1ccc(C#N)c([14*])n1', '[9*]n1cc([16*])cn1', '[8*]CC'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(C#N)c([14*])n1', ['5', '14']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[14*]c1ccc(C#N)c([14*])n1', '[9*]n1cc([16*])cn1', ['14', '16']]] |
CCCCS(=O)(=O)NCc1nc(C(C)(C)C)no1 | {
"ESOL (logS)": -6.590876799999999,
"LogP": 1.5866000000000002,
"Molecular Weight": 275.37399999999997,
"QED": 0.8517186880154846
} | C11H21N3O3S | ['[12*]S(=O)(=O)CCCC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C(C)(C)C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']]] |
COc1ccccc1N1CC(C(=O)NCc2ccco2)CC1=O | {
"ESOL (logS)": -6.392139200000001,
"LogP": 1.9574999999999998,
"Molecular Weight": 314.34100000000007,
"QED": 0.9155037760728483
} | C17H18N2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1C(F)(F)F | {
"ESOL (logS)": -13.630242600000003,
"LogP": 7.152780000000005,
"Molecular Weight": 659.6760000000002,
"QED": 0.18058583319183855
} | C36H28F3N9O | ['[16*]c1ccc(C#N)c([16*])c1', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[3*]O[3*]', '[14*]c1ncnc2ccccc12', '[5*]N1CCN([5*])CC1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1ncnc2ccccc12', ['3', '14']], ['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C... |
COCCn1ccc(NC(=O)NCc2cccnc2)n1 | {
"ESOL (logS)": -6.310040399999999,
"LogP": 1.2462,
"Molecular Weight": 275.312,
"QED": 0.8309421254946436
} | C13H17N5O2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
NC(=S)c1cccc(-c2cn(CCO)c3ccccc23)c1 | {
"ESOL (logS)": -6.156573000000001,
"LogP": 2.934800000000001,
"Molecular Weight": 296.395,
"QED": 0.7278508321534617
} | C17H16N2OS | ['[16*]c1cccc(C(N)=S)c1', '[9*]n1cc([16*])c2ccccc21', '[8*]CCO'] | [['[8*]CCO', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[16*]c1cccc(C(N)=S)c1', '[9*]n1cc([16*])c2ccccc21', ['16', '16']]] |
CCN1CCN(Cc2ccc(NC(=O)Nc3cccs3)cc2)CC1 | {
"ESOL (logS)": -7.503448800000003,
"LogP": 3.529600000000002,
"Molecular Weight": 344.48400000000015,
"QED": 0.8722228063375722
} | C18H24N4OS | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[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*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccs1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['... |
CN1CCCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)C1.Cl | {
"ESOL (logS)": -6.964716400000002,
"LogP": 3.5137000000000023,
"Molecular Weight": 367.9170000000002,
"QED": 0.8271344432269673
} | C20H30ClNO3 | ['[15*]C1CCCN(C)C1', '[3*]O[3*]', '[1*]C(=O)C([8*])([8*])O', '[16*]c1ccccc1', '[15*]C1CCCCC1', 'Cl'] | [['[1*]C(=O)C([8*])([8*])O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCCN(C)C1', ['3', '15']], ['[1*]C(=O)C([8*])([8*])O', '[15*]C1CCCCC1', ['8', '15']], ['[1*]C(=O)C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)Cn1c(-c2ccc(F)cc2)cc2cccnc21 | {
"ESOL (logS)": -5.4583,
"LogP": 3.0154000000000014,
"Molecular Weight": 284.29,
"QED": 0.6943856979538547
} | C16H13FN2O2 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1c([14*])cc2cccnc21', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])cc2cccnc21', ['8', '9']], ['[9*]n1c([14*])cc2cccnc21', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Nc1ccnc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 | {
"ESOL (logS)": -4.582656399999999,
"LogP": 2.9349000000000007,
"Molecular Weight": 281.23699999999997,
"QED": 0.8888878040477903
} | C13H10F3N3O | ['[14*]c1cc(N)ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(N)ccn1', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCOC(=O)N1c2ccccc2C=CC1OCC | {
"ESOL (logS)": -5.309729800000001,
"LogP": 3.0389000000000017,
"Molecular Weight": 247.29399999999998,
"QED": 0.823664335606804
} | C14H17NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1c2ccccc2C=CC1[13*]', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1c2ccccc2C=CC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1c2ccccc2C=CC1[13*]', ['3', '13']]] |
CN1C(=O)C2C=C3CCCCC3=CC2N(C)C1=O | {
"ESOL (logS)": -2.454424,
"LogP": 1.9354,
"Molecular Weight": 246.30999999999997,
"QED": 0.6550461310833108
} | C14H18N2O2 | ['CN1C(=O)C2C=C3CCCCC3=CC2N(C)C1=O'] | [] |
Cc1onc(-c2ccccc2Cl)c1C(=O)NCC(F)(F)F | {
"ESOL (logS)": -6.037006,
"LogP": 3.5955200000000014,
"Molecular Weight": 318.68199999999996,
"QED": 0.9405002826381691
} | C13H10ClF3N2O2 | ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1Cl', ['14', '16']]] |
O=C(NC1CC1)c1cnn2c1CN(C(=O)c1ccc(F)cc1)CC2 | {
"ESOL (logS)": -4.7551034,
"LogP": 1.5703999999999994,
"Molecular Weight": 328.3470000000001,
"QED": 0.9299043356328363
} | C17H17FN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N1CCn2ncc([16*])c2C1', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCn2ncc([16*])c2C1', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCn2ncc([16*])c2C1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
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