smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc(C(=O)NC(C)(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1 | {
"ESOL (logS)": -10.465097800000004,
"LogP": 5.697100000000004,
"Molecular Weight": 514.5040000000002,
"QED": 0.43524602408147034
} | C26H25F3N4O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', '[8*]C(F)(F)F', '[3*]O[3*]', '[16*]c1cccc2c1C(=O)CC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2c1C(=O)CC2', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5... |
CCOc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc1 | {
"ESOL (logS)": -9.1408682,
"LogP": 3.6681000000000017,
"Molecular Weight": 366.446,
"QED": 0.6430753488618461
} | C19H18N4O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccc([14*])nn1', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']], ['[14*]c1ccc([14*])nn1', '[16*... |
O=C(O)Cc1cccc(-n2nc(C3CCCC3)cc2NC(=O)Nc2nc(CCOCc3ccccc3)cs2)c1 | {
"ESOL (logS)": -14.493707000000004,
"LogP": 6.016800000000005,
"Molecular Weight": 545.6650000000002,
"QED": 0.19850661375894507
} | C29H31N5O4S | ['[8*]CC(=O)O', '[16*]c1cccc([16*])c1', '[9*]n1nc([14*])cc1[14*]', '[15*]C1CCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[4*]CC[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', ... |
COC1CCC2C1OCCN2CC1CCOCC1 | {
"ESOL (logS)": -4.1926755999999985,
"LogP": 1.2911999999999997,
"Molecular Weight": 255.35799999999992,
"QED": 0.7602249973702767
} | C14H25NO3 | ['[3*]OC', '[5*]N1CCOC2C([15*])CCC21', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[3*]OC', '[5*]N1CCOC2C([15*])CCC21', ['3', '15']], ['[4*]C[8*]', '[5*]N1CCOC2C([15*])CCC21', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
Cc1cccc(NS(=O)(=O)c2cccc3nonc23)c1 | {
"ESOL (logS)": -4.9269318,
"LogP": 2.33202,
"Molecular Weight": 289.31600000000003,
"QED": 0.7994855666407086
} | C13H11N3O3S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2nonc12'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2nonc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
COCCN(Cc1ccccc1)C(=O)C1CCC(=O)N1 | {
"ESOL (logS)": -6.321609199999999,
"LogP": 0.9401999999999999,
"Molecular Weight": 276.33599999999996,
"QED": 0.8409914504676357
} | C15H20N2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[13*]C1CCC(=O)N1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)OC(=O)C[Se]C(=O)c1ccccc1 | {
"ESOL (logS)": -5.900543600000001,
"LogP": 2.2910000000000004,
"Molecular Weight": 299.22799999999995,
"QED": 0.6326796502493642
} | C13H16O3Se | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)C[Se]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[Se]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C[Se]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cn1c(=O)cc(SCC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc21 | {
"ESOL (logS)": -6.985967400000002,
"LogP": 3.118500000000002,
"Molecular Weight": 411.5020000000001,
"QED": 0.6191703217180331
} | C22H22FN3O2S | ['[16*]c1cc(=O)n(C)c2ccccc12', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[11*]S[11*]', '[16*]c1cc(=O)n(C)c2ccccc12', ['11', '16']]] |
COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)C(C)C | {
"ESOL (logS)": -5.815265800000001,
"LogP": 2.5576000000000008,
"Molecular Weight": 290.319,
"QED": 0.847973379260297
} | C15H18N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', ['6', '14']]] |
COc1cc(NCc2ccccn2)ccc1Br | {
"ESOL (logS)": -6.536440800000001,
"LogP": 3.464800000000002,
"Molecular Weight": 293.164,
"QED": 0.9369824765214234
} | C13H13BrN2O | ['[3*]OC', '[16*]c1ccc(Br)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[3*]OC', '[16*]c1ccc(Br)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1cc(C(C)=O)ccc1OCC(=O)N1CC(C)CC(C)C1 | {
"ESOL (logS)": -7.008379200000001,
"LogP": 2.7811000000000012,
"Molecular Weight": 319.40100000000007,
"QED": 0.7831933995600454
} | C18H25NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1', ['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']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CCN(C(=O)CC(C#N)c1cccc(N(C)C)c1)c1ccccc1 | {
"ESOL (logS)": -8.470706200000002,
"LogP": 3.8029800000000034,
"Molecular Weight": 321.42400000000004,
"QED": 0.8127463593212496
} | C20H23N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)CC([8*])C#N', '[16*]c1cccc([16*])c1', '[5*]N(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])C#N', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)CC([8*])C#N', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cc(C)nc(SCC(=O)Nc2ccc(-n3ccnc3)cc2)n1 | {
"ESOL (logS)": -7.078691000000001,
"LogP": 3.009940000000001,
"Molecular Weight": 339.42400000000004,
"QED": 0.5713040349949524
} | C17H17N5OS | ['[14*]c1nc(C)cc(C)n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[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([16*])cc1', ['5', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)n1', ['11', '14']]] |
O=C(N/N=C/c1ccc([N+](=O)[O-])o1)Oc1ccccc1 | {
"ESOL (logS)": -5.499853000000001,
"LogP": 2.3103000000000007,
"Molecular Weight": 275.21999999999997,
"QED": 0.5230280259281866
} | C12H9N3O5 | ['[1*]C(=O)N/N=C/c1ccc([N+](=O)[O-])o1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)N/N=C/c1ccc([N+](=O)[O-])o1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
Cc1ccc2nc(-c3ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)cc3)sc2c1 | {
"ESOL (logS)": -8.966182000000003,
"LogP": 4.896520000000003,
"Molecular Weight": 441.5120000000001,
"QED": 0.44708263840012197
} | C25H19N3O3S | ['[14*]c1nc2ccc(C)cc2s1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[14*]c1nc2ccc(C)cc2s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(S(=O)(=O)Nc2cccc(-c3cc(C)c(C(=O)N[C@H]4CCNC4=O)c(C)c3)c2)c(C)cc1Cl | {
"ESOL (logS)": -10.015221000000004,
"LogP": 4.659780000000003,
"Molecular Weight": 526.0580000000003,
"QED": 0.43507688714070414
} | C27H28ClN3O4S | ['[12*]S(=O)(=O)c1cc(C)c(Cl)cc1C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1cc(C)c([16*])c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CCNC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c(Cl)cc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CCNC1=O', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(C)c([16*])c(C)c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cc(C)c([16*])c(C... |
O=C(NCC1CCCO1)c1c[nH]c2cc(F)cc(F)c2c1=O | {
"ESOL (logS)": -4.721873800000001,
"LogP": 1.7151,
"Molecular Weight": 308.2840000000001,
"QED": 0.9066589016484604
} | C15H14F2N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[16*]c1c[nH]c2cc(F)cc(F)c2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cc(F)cc(F)c2c1=O', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Cc1cnc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cn1 | {
"ESOL (logS)": -5.893701200000001,
"LogP": 2.6196200000000003,
"Molecular Weight": 307.31300000000005,
"QED": 0.7965534126693596
} | C16H13N5O2 | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']]] |
COc1ccc(OC)c(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)c1 | {
"ESOL (logS)": -8.5367592,
"LogP": 3.8838000000000026,
"Molecular Weight": 366.44599999999997,
"QED": 0.5604726315189515
} | C19H18N4O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[8*]CC[8*]', '[14*]c1nnc([14*])s1', '[16*]c1ccc2[nH]cnc2c1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[14*]c1nnc([14*])s1', '[16*]c1ccc2[nH]cnc2c1', ['14', '16']]] |
CC(C)(C)CN(CCO)C(=O)Nc1cccc(N2CCNC2=O)c1 | {
"ESOL (logS)": -6.533159000000001,
"LogP": 2.0885000000000007,
"Molecular Weight": 334.42000000000013,
"QED": 0.7706546127284666
} | C17H26N4O3 | ['[4*]CC(C)(C)C', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[10*]N1CCNC1=O'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[10*]N1CCNC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCCc1ccccc1 | {
"ESOL (logS)": -7.036945799999999,
"LogP": 0.6017999999999999,
"Molecular Weight": 317.38899999999995,
"QED": 0.7711572330128266
} | C17H23N3O3 | ['[6*]C(N)=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCC(O)COc1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1 | {
"ESOL (logS)": -12.428197400000002,
"LogP": 3.6000000000000023,
"Molecular Weight": 630.6770000000001,
"QED": 0.208632703794777
} | C33H35FN6O6 | ['[3*]OC', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[14*]c1cc([16*])c(=O)n(C)n1', '[16*]c1cccc([16*])c1[16*]', '[9*]n1ncc2cc([16*])cc(F)c2c1=O', '[8*]C(C)(C)C', '[8*]CO'] | [['[3*]OC', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])c(=O)n(C)n1', ['5', '16']], ['[8*]C(C)(C)C', '[9*]n1ncc2cc([16*])cc(F)c2c1=O', ['8', '16']], ['[8... |
O=C1CCCN1CCCS(=O)(=O)c1ccc2ccccc2c1 | {
"ESOL (logS)": -6.964322000000001,
"LogP": 2.6260000000000012,
"Molecular Weight": 317.41,
"QED": 0.8516211538495072
} | C17H19NO3S | ['[10*]N1CCCC1=O', '[8*]CCCS(=O)(=O)c1ccc2ccccc2c1'] | [['[8*]CCCS(=O)(=O)c1ccc2ccccc2c1', '[10*]N1CCCC1=O', ['8', '10']]] |
c1ccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)cc1 | {
"ESOL (logS)": -7.561964200000001,
"LogP": 3.9643000000000024,
"Molecular Weight": 320.396,
"QED": 0.7448610569369177
} | C19H20N4O | ['[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
COCCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1 | {
"ESOL (logS)": -7.502541,
"LogP": 1.7958,
"Molecular Weight": 324.3850000000001,
"QED": 0.44239799154152026
} | C14H24N6O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])c([N+](=O)[O-])c(N)n1', '[5*]N1CCCCCC1'] | [['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c([N+](=O)[O-])c(N)n1', ['5', '14']], ['[5*]N1CCCCCC1', '[14*]c1nc([14*])c([N+](=O)[O-])c(N)n1', ['5', '14']]] |
CSc1nsc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)n1 | {
"ESOL (logS)": -7.295892000000002,
"LogP": 3.3576000000000006,
"Molecular Weight": 360.4200000000001,
"QED": 0.6773061514481492
} | C15H12N4O3S2 | ['[11*]SC', '[14*]c1nsc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nsc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]SC', '[14*]c1nsc(... |
Cc1ccccc1N1CCN(C(C)C(=O)N2CC(C)OC(C)C2)CC1 | {
"ESOL (logS)": -5.287051000000001,
"LogP": 2.1413200000000003,
"Molecular Weight": 345.4870000000002,
"QED": 0.8409344570824039
} | C20H31N3O2 | ['[16*]c1ccccc1C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C', ['5', '16']]] |
O=c1nc(N2C[C@H]3[C@H](NCC4CCCCC4)[C@H]3C2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 | {
"ESOL (logS)": -8.555146200000003,
"LogP": 4.188000000000002,
"Molecular Weight": 468.50100000000003,
"QED": 0.5230870206878555
} | C21H23F3N4O3S | ['[14*]c1nc(=O)c2cc([16*])cc([N+](=O)[O-])c2s1', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', '[14*]c1nc(=O)c2cc([16*])cc([N+](=O)[O-])c2s1', ['5', '14']], ['[5*]N[5*]', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', ['5', '15']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[8*]C(F)(F)F', '[14*]c1nc(=O)c2cc([16*])cc([N+](=O)[O-])c2s1'... |
CCCCOC(=O)c1ccc(NC(=O)Nc2ccc(Cn3ncc(N4CCCNCC4)c(Cl)c3=O)cc2)cc1 | {
"ESOL (logS)": -11.940718600000004,
"LogP": 4.345600000000004,
"Molecular Weight": 553.0630000000004,
"QED": 0.26676146165561593
} | C28H33ClN6O4 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ncc([16*])c(Cl)c1=O', '[5*]N1CCCNCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCCNCC1', '[9*]n1ncc([16*])c(Cl)c1=O... |
CC(/C=C/C1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O | {
"ESOL (logS)": -8.994314000000006,
"LogP": 6.434500000000006,
"Molecular Weight": 366.5450000000002,
"QED": 0.49195536258244466
} | C25H34O2 | ['[7*]=CC(=[7*])C', '[7*]=CC1([15*])CCCC1', '[16*]c1ccc2c(c1)C(C)(C)CCC2(C)C', '[7*]=CC(=O)O'] | [['[7*]=CC(=[7*])C', '[7*]=CC(=O)O', ['7', '7']], ['[7*]=CC(=[7*])C', '[7*]=CC1([15*])CCCC1', ['7', '7']], ['[7*]=CC1([15*])CCCC1', '[16*]c1ccc2c(c1)C(C)(C)CCC2(C)C', ['15', '16']]] |
CC(C)Cc1ncc(C(=O)NCCc2ccccc2)c(N)n1 | {
"ESOL (logS)": -7.138792,
"LogP": 2.2298,
"Molecular Weight": 298.39000000000004,
"QED": 0.8566329334388263
} | C17H22N4O | ['[8*]CC(C)C', '[14*]c1ncc([16*])c(N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[8*]CC(C)C', '[14*]c1ncc([16*])c(N)n1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N | {
"ESOL (logS)": -5.216924799999999,
"LogP": 1.5431,
"Molecular Weight": 318.189,
"QED": 0.6578332517048743
} | C10H9Cl2N5OS | ['[4*]CC(N)=O', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[16*]c1ccc(Cl)cc1Cl'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']]] |
O=C1C=CC(=O)C(COC(=O)CCC(=O)O)=C1 | {
"ESOL (logS)": -4.638953,
"LogP": 0.02879999999999966,
"Molecular Weight": 238.19499999999996,
"QED": 0.5355958797795956
} | C11H10O6 | ['[4*]CC1=CC(=O)C=CC1=O', '[3*]O[3*]', '[1*]C(=O)CCC(=O)O'] | [['[1*]C(=O)CCC(=O)O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC1=CC(=O)C=CC1=O', ['3', '4']]] |
CCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 | {
"ESOL (logS)": -5.6090552,
"LogP": 0.7336999999999996,
"Molecular Weight": 312.3910000000001,
"QED": 0.8696641448314424
} | C14H20N2O4S | ['[1*]C(=O)CC', '[5*]N[5*]', '[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
Cc1nn(C)cc1/C=N\NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1 | {
"ESOL (logS)": -8.211611400000002,
"LogP": 4.112260000000004,
"Molecular Weight": 399.49800000000016,
"QED": 0.4053893326223549
} | C24H25N5O | ['[6*]C(=O)N/N=C\\c1cn(C)nc1C', '[9*]n1c(C)c(C)c2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[6*]C(=O)N/N=C\\c1cn(C)nc1C', '[9*]n1c(C)c(C)c2cc([16*])ccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(C)c(C)c2cc([16*])ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Fc1cc(Cl)ccc1-c1ccc(Cn2nnc3c(F)cccc32)cn1 | {
"ESOL (logS)": -6.8260466000000015,
"LogP": 4.473200000000003,
"Molecular Weight": 356.76300000000003,
"QED": 0.5435713645349685
} | C18H11ClF2N4 | ['[16*]c1ccc(Cl)cc1F', '[14*]c1ccc([16*])cn1', '[8*]C[8*]', '[9*]n1nnc2c(F)cccc21'] | [['[8*]C[8*]', '[9*]n1nnc2c(F)cccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[14*]c1ccc([16*])cn1', '[16*]c1ccc(Cl)cc1F', ['14', '16']]] |
CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O | {
"ESOL (logS)": -14.376111800000004,
"LogP": 2.1306000000000034,
"Molecular Weight": 983.1990000000006,
"QED": 0.05862835543543481
} | C51H82O18 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C([6*])=O', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[1... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[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*]', '[13*][C@@H]... |
COc1cc(NC2CN(C(=O)CO)CC2C2CC2)ncn1 | {
"ESOL (logS)": -4.904133799999999,
"LogP": 0.1263999999999994,
"Molecular Weight": 292.33899999999994,
"QED": 0.8016822801371108
} | C14H20N4O3 | ['[3*]OC', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[5*]N1CC([15*])C(C2CC2)C1', '[1*]C(=O)CO'] | [['[1*]C(=O)CO', '[5*]N1CC([15*])C(C2CC2)C1', ['1', '5']], ['[3*]OC', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CC([15*])C(C2CC2)C1', ['5', '15']]] |
CN(C)C(=O)c1cccc(NC(=O)c2cncn2-c2ccccc2)c1 | {
"ESOL (logS)": -6.323781800000001,
"LogP": 2.8264000000000014,
"Molecular Weight": 334.379,
"QED": 0.7976417621505716
} | C19H18N4O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cncc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cncc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cncc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CC(Oc1ccccc1)C(=O)C(C#N)c1ccccn1 | {
"ESOL (logS)": -6.6440494,
"LogP": 2.7253800000000004,
"Molecular Weight": 266.29999999999995,
"QED": 0.8343350530681956
} | C16H14N2O2 | ['[4*]C(C)C(=O)C([8*])C#N', '[3*]O[3*]', '[16*]c1ccccc1', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C(C)C(=O)C([8*])C#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C(C)C(=O)C([8*])C#N', '[14*]c1ccccn1', ['8', '14']]] |
O=C(NCc1ccc(Cl)nc1)N1CCC[C@@H]1C1CCCC1 | {
"ESOL (logS)": -6.038011000000003,
"LogP": 3.5992000000000033,
"Molecular Weight": 307.82500000000016,
"QED": 0.8672405305411901
} | C16H22ClN3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)nc1', '[5*]N1CCC[C@@H]1[13*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)nc1', ['8', '16']], ['[5*]N1CCC[C@@H]1[13*]', '[15*]C1CCCC1', ['13', '15']]] |
CCN(CC)C(=O)N1CCN(c2ccc3nnnn3n2)CC1 | {
"ESOL (logS)": -3.5499726000000003,
"LogP": 0.10309999999999997,
"Molecular Weight": 304.35800000000006,
"QED": 0.7998013277897865
} | C13H20N8O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccc2nnnn2n1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc2nnnn2n1', ['5', '14']]] |
COc1ccc(OCCNC(=O)N2CCOC(C)(C)C2)cc1 | {
"ESOL (logS)": -6.315415600000001,
"LogP": 1.8943999999999994,
"Molecular Weight": 308.37800000000004,
"QED": 0.8440424859758436
} | C16H24N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOC(C)(C)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOC(C)(C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
COc1ccc(NC(=O)c2nn(C)c(C(=O)Nc3ccc(OC)cc3)c2[N+](=O)[O-])cc1 | {
"ESOL (logS)": -8.793049200000002,
"LogP": 2.850100000000001,
"Molecular Weight": 425.4010000000002,
"QED": 0.438406087586846
} | C20H19N5O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)c([14*])c1[N+](=O)[O-]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(... |
CS(=O)(=O)c1ccc(-c2sc3cc4c(cc3c2C(=O)NN2CCOCC2)OCO4)cc1 | {
"ESOL (logS)": -6.748129600000002,
"LogP": 2.677500000000001,
"Molecular Weight": 460.53300000000036,
"QED": 0.6397355028123892
} | C21H20N2O6S2 | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[14*]c1sc2cc3c(cc2c1[16*])OCO3', '[6*]C(=O)NN1CCOCC1'] | [['[6*]C(=O)NN1CCOCC1', '[14*]c1sc2cc3c(cc2c1[16*])OCO3', ['6', '16']], ['[14*]c1sc2cc3c(cc2c1[16*])OCO3', '[16*]c1ccc(S(C)(=O)=O)cc1', ['14', '16']]] |
CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OCOC(=O)C(C)C)[C@H](C)C2[C@@H]([C@@H](C)O)C(=O)N12 | {
"ESOL (logS)": -12.326345400000001,
"LogP": 1.5029000000000006,
"Molecular Weight": 588.6320000000003,
"QED": 0.14526909753109574
} | C25H36N2O12S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[3*]OCO[3*]', '[1*]C(=O)C1=C(S[11*])[C@H](C)C2[C@@H]([15*])C(=O)N12', '[13*][C@H]1OCC[C@H]1[15*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OCO[3*]', '[1*]C(=O)C(C)C', '[8*][C@@H](C)O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]OCO[3*]', ['1', '3']], ['[1*]C(=O)C1=C(S[11*])[C@H](C)C2[C@@H]([15*])C(=O)N12', '[3*]OCO[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]OCO[3*]', ['1', '3']], ['[1*]C(=O)C(C)C', '[3*]OCO[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O... |
CC1(O)CCN(c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1 | {
"ESOL (logS)": -8.535356000000004,
"LogP": 4.255600000000003,
"Molecular Weight": 458.4400000000001,
"QED": 0.5943859078153888
} | C23H21F3N4O3 | ['[5*]N1CCC(C)(O)C1', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[16*]c1cncnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC(C)(O)C1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*... |
CCSC(C[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12)SCC | {
"ESOL (logS)": -10.524041600000004,
"LogP": 6.210000000000007,
"Molecular Weight": 418.66800000000023,
"QED": 0.3792185397023685
} | C24H34O2S2 | ['[4*]CC', '[11*]S[11*]', '[4*]C([4*])C[8*]', '[15*][C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12', '[11*]S[11*]', '[4*]CC'] | [['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[4*]C([4*])C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([4*])C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[4*]C([4*])C[8*]', '[15*][C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12', ['8', '15']]] |
COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccccc2)n1N | {
"ESOL (logS)": -8.336066,
"LogP": 2.3566999999999996,
"Molecular Weight": 412.47500000000014,
"QED": 0.40183606566257923
} | C19H20N6O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[11*]S[11... |
COc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1 | {
"ESOL (logS)": -5.1048292,
"LogP": 0.9960999999999995,
"Molecular Weight": 334.40100000000007,
"QED": 0.8301159217943782
} | C15H18N4O3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']]] |
CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C#N)cc4)C3)n2)c1 | {
"ESOL (logS)": -7.4407364000000005,
"LogP": 2.11408,
"Molecular Weight": 401.4300000000001,
"QED": 0.6451812037894595
} | C21H19N7O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ncnc([14*])n1', '[5*]N1CC([15*])C1', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc([14*])n1', ['5', '14']], ['[5*]N1CC([15*])C1', '[14*]c1ncnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O... |
ClCCCn1nnc2c(Br)c(Br)c(Br)c(Br)c21 | {
"ESOL (logS)": -8.2510954,
"LogP": 5.110200000000001,
"Molecular Weight": 511.2370000000001,
"QED": 0.3260956114825209
} | C9H6Br4ClN3 | ['[8*]CCCCl', '[9*]n1nnc2c(Br)c(Br)c(Br)c(Br)c21'] | [['[8*]CCCCl', '[9*]n1nnc2c(Br)c(Br)c(Br)c(Br)c21', ['8', '9']]] |
CCNC(=O)C1CCN(c2cc(Br)ccc2C)C1=O | {
"ESOL (logS)": -5.2935848,
"LogP": 2.2465200000000003,
"Molecular Weight": 325.2060000000001,
"QED": 0.8667903410032761
} | C14H17BrN2O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', '[16*]c1cc(Br)ccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', ['6', '15']], ['[10*]N1CCC([15*])C1=O', '[16*]c1cc(Br)ccc1C', ['10', '16']]] |
Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccccn2)cc1 | {
"ESOL (logS)": -9.029373400000003,
"LogP": 4.097220000000002,
"Molecular Weight": 445.5040000000002,
"QED": 0.4469474082417939
} | C23H19N5O3S | ['[16*]c1ccc(C)cc1', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[14*]c1ccccn1', ['14', '1... |
Cc1cccc(C)c1NC(=O)C(c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21 | {
"ESOL (logS)": -9.596040200000004,
"LogP": 5.640540000000005,
"Molecular Weight": 467.5000000000002,
"QED": 0.36289541379793444
} | C28H22FN3O3 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1F', '[9*]n1c(=O)c([14*])nc2ccccc21', '[14*]c1ccco1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C(=O)C([8*])[8*]', '[9*]n1c(=O)c([14*])nc2ccccc21', ['8', '9']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[9*]n1c(=O)c([14*])nc2ccccc21', '[14*]c1ccco1', ['14', '14']]] |
Cc1ccc(-c2cnc(CCC(=O)n3ncc(C#N)c3N)o2)cc1 | {
"ESOL (logS)": -5.88555,
"LogP": 2.5734000000000004,
"Molecular Weight": 321.34000000000003,
"QED": 0.7902739174336758
} | C17H15N5O2 | ['[16*]c1ccc(C)cc1', '[14*]c1cnc([14*])o1', '[8*]CCC(=O)n1ncc(C#N)c1N'] | [['[8*]CCC(=O)n1ncc(C#N)c1N', '[14*]c1cnc([14*])o1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CN(C(=O)C1CC1)c1ccccc1C(=O)N1CCOC2CCCCC21 | {
"ESOL (logS)": -5.776211800000002,
"LogP": 2.843000000000001,
"Molecular Weight": 342.4390000000002,
"QED": 0.8486230290564695
} | C20H26N2O3 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CC1', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCOC2CCCCC21'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOC2CCCCC21', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COc1ccc(Cc2cc(C(=O)O)c(OC)c3ccccc23)cc1 | {
"ESOL (logS)": -7.886612000000001,
"LogP": 4.146000000000003,
"Molecular Weight": 322.36,
"QED": 0.7666116493985342
} | C20H18O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1cc([16*])c2ccccc2c1[16*]', '[6*]C(=O)O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2ccccc2c1[16*]', ['3', '16']], ['[6*]C(=O)O', '[16*]c1cc([16*])c2ccccc2c1[16*]', ['6', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cc([16*])c2ccccc2c1[16*]', ['8', '16']]] |
Nc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c4ccccc34)c2[nH]c1=O | {
"ESOL (logS)": -8.949541800000002,
"LogP": 5.647700000000002,
"Molecular Weight": 524.4340000000001,
"QED": 0.22460504183658453
} | C25H16F4N6O3 | ['[16*]c1ccnc2nc(N)c(=O)[nH]c12', '[3*]O[3*]', '[16*]c1ccc([16*])c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)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']], ['[3*]O[3*]', '[16*]c1ccnc2nc(N)c(=O)[nH]c12', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c2ccccc12', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2ccccc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']],... |
C=C(C)COc1ccc2c3c(c(=O)oc2c1OCC(=C)C)CCC3 | {
"ESOL (logS)": -8.680275400000003,
"LogP": 4.191500000000004,
"Molecular Weight": 326.3920000000001,
"QED": 0.5897336906494977
} | C20H22O4 | ['[4*]CC(=C)C', '[3*]O[3*]', '[16*]c1ccc2c3c(c(=O)oc2c1[16*])CCC3', '[3*]O[3*]', '[4*]CC(=C)C'] | [['[3*]O[3*]', '[4*]CC(=C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c3c(c(=O)oc2c1[16*])CCC3', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c3c(c(=O)oc2c1[16*])CCC3', ['3', '16']]] |
COCCC(=O)N1CC2CN(Cc3cccnc3)C(=O)C2C1 | {
"ESOL (logS)": -5.4938314,
"LogP": 0.5348999999999997,
"Molecular Weight": 303.3620000000001,
"QED": 0.7961000213827897
} | C16H21N3O3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N1CC2CN([10*])C(=O)C2C1', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CC2CN([10*])C(=O)C2C1', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[8*]C[8*]', '[5*]N1CC2CN([10*])C(=O)C2C1', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1C1CCCCC1 | {
"ESOL (logS)": -5.507816200000001,
"LogP": 2.03226,
"Molecular Weight": 315.40200000000016,
"QED": 0.8175387771356494
} | C15H17N5OS | ['[14*]c1nc(N)c(C#N)c([16*])c1C#N', '[11*]S[11*]', '[4*]CC(N)=O', '[15*]C1CCCCC1'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(N)c(C#N)c([16*])c1C#N', ['11', '14']], ['[15*]C1CCCCC1', '[14*]c1nc(N)c(C#N)c([16*])c1C#N', ['15', '16']]] |
O=C(Nc1cnc(N2CCOCC2)nc1)c1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -5.2374148,
"LogP": 2.3579999999999997,
"Molecular Weight": 336.754,
"QED": 0.9316197107638216
} | C15H14ClFN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[5*]N1CCOCC1', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(Cl)c1', ['6', '16']]] |
CCn1cc(C(=O)N2CCC3C(CCC(=O)N3CCCCO)C2)cn1 | {
"ESOL (logS)": -6.7553894,
"LogP": 1.1285999999999996,
"Molecular Weight": 348.4470000000001,
"QED": 0.7818408720380616
} | C18H28N4O3 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCC2C(CCC(=O)N2[10*])C1', '[8*]CCCCO'] | [['[1*]C([6*])=O', '[5*]N1CCC2C(CCC(=O)N2[10*])C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]CCCCO', '[5*]N1CCC2C(CCC(=O)N2[10*])C1', ['8', '10']]] |
Cc1noc(C)c1CC(C)NC(=O)NCc1ccc(F)cc1 | {
"ESOL (logS)": -6.905580800000001,
"LogP": 2.860940000000001,
"Molecular Weight": 305.353,
"QED": 0.8923192947851709
} | C16H20FN3O2 | ['[16*]c1c(C)noc1C', '[4*]C(C)C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1nc(CC(=O)N2CCC(Oc3ccc(C)c(C)c3)CC2)cs1 | {
"ESOL (logS)": -6.990717800000001,
"LogP": 3.6808600000000027,
"Molecular Weight": 344.4800000000001,
"QED": 0.8495497414982972
} | C19H24N2O2S | ['[14*]c1csc(C)n1', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CNC(=O)CN1CCN(C(=O)C2CC(=O)N(Cc3ccco3)C2)CC1 | {
"ESOL (logS)": -5.000627600000002,
"LogP": -0.4816999999999976,
"Molecular Weight": 348.40300000000013,
"QED": 0.7766518460695342
} | C17H24N4O4 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1nc2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2nc1NCCN1CCCCC1 | {
"ESOL (logS)": -10.832026000000004,
"LogP": 5.477700000000005,
"Molecular Weight": 476.62500000000034,
"QED": 0.4183908220305676
} | C27H36N6O2 | ['[3*]OC', '[14*]c1nc2ccc([16*])cc2nc1[14*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['3', '14']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1n... |
Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)cc2F)cn1 | {
"ESOL (logS)": -4.5588526,
"LogP": 1.51138,
"Molecular Weight": 313.33599999999996,
"QED": 0.8718191882442207
} | C16H16FN5O | ['[16*]c1cnn(C)c1', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1CCN(C#N)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCN(C#N)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[16*]c1cnn(C)c1', '[16*]c1ccc([16*])c(F)c1', ['16', '16']]] |
CCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21 | {
"ESOL (logS)": -9.108175400000004,
"LogP": 5.825600000000005,
"Molecular Weight": 327.4270000000001,
"QED": 0.42294137915733876
} | C23H21NO | ['[8*]CCCC', '[9*]n1cc([16*])c2ccccc21', '[6*]C([6*])=O', '[16*]c1cccc2ccccc12'] | [['[6*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[8*]CCCC', '[9*]n1cc([16*])c2ccccc21', ['8', '9']]] |
COC(=O)CCCC(=O)Nc1c2c(nc3c1CCC3)CCCC2 | {
"ESOL (logS)": -6.892153200000002,
"LogP": 2.730900000000001,
"Molecular Weight": 316.4010000000002,
"QED": 0.8481635790685951
} | C18H24N2O3 | ['[3*]OC', '[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', '[16*]c1c2c(nc3c1CCC3)CCCC2'] | [['[1*]C(=O)CCCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3c1CCC3)CCCC2', ['5', '16']]] |
COc1ccccc1C(=O)N(C)CCOc1ccccc1 | {
"ESOL (logS)": -7.6442326000000005,
"LogP": 2.8462000000000014,
"Molecular Weight": 285.34299999999996,
"QED": 0.8189270667749405
} | C17H19NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CCOc1ccc(/N=C(/NC(=O)c2ccccc2)SC)cc1 | {
"ESOL (logS)": -6.854796000000001,
"LogP": 3.865800000000003,
"Molecular Weight": 314.41,
"QED": 0.6883336536456435
} | C17H18N2O2S | ['[4*]CC', '[3*]O[3*]', '[5*]N/C(=N/c1ccc([16*])cc1)SC', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N/C(=N/c1ccc([16*])cc1)SC', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N/C(=N/c1ccc([16*])cc1)SC', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CC/[NH+]=C(/NCCC1CC[NH+](C)CC1)NC1CCC(C)CC1 | {
"ESOL (logS)": -4.8961140000000025,
"LogP": -0.4843999999999966,
"Molecular Weight": 310.5300000000001,
"QED": 0.40916221201227554
} | C18H38N4+2 | ['[5*]NC(N[5*])=[NH+]CC', '[4*]CC[8*]', '[15*]C1CC[NH+](C)CC1', '[15*]C1CCC(C)CC1'] | [['[4*]CC[8*]', '[5*]NC(N[5*])=[NH+]CC', ['4', '5']], ['[5*]NC(N[5*])=[NH+]CC', '[15*]C1CCC(C)CC1', ['5', '15']], ['[4*]CC[8*]', '[15*]C1CC[NH+](C)CC1', ['8', '15']]] |
CCCCCCCCCCCCCCCCOCOCCCOC1(C(=O)O)CC(O)C(NC(C)=O)C([C@@H](O)[C@H](O)CO)O1 | {
"ESOL (logS)": -24.518413800000005,
"LogP": 3.014600000000001,
"Molecular Weight": 621.8090000000004,
"QED": 0.058528764110155444
} | C31H59NO11 | ['[4*]CCCCCCCCCCCCCCCC', '[3*]OCO[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[13*]C1OC([13*])([13*])CC(O)C1[15*]', '[6*]C(=O)O', '[5*]N[5*]', '[1*]C(C)=O', '[8*][C@@H](O)[C@H](O)CO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OCO[3*]', '[4*]CCCCCCCCCCCCCCCC', ['3', '4']], ['[3*]OCO[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1OC([13*])([13*])CC(O)C1[15*]', ['3', '4']], ['[5*]N[5*]', '[13*]C1OC([13*])([13*])CC(O)C1[15*]', ['5', '15']], ['[6*]... |
CC(C)CN(CC(C)C)C(=O)NCc1ccco1 | {
"ESOL (logS)": -7.6016356,
"LogP": 3.103200000000001,
"Molecular Weight": 252.35799999999998,
"QED": 0.8452018716971369
} | C14H24N2O2 | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCC1Oc2ccc(CO)cc2N(COC)C1=O | {
"ESOL (logS)": -4.8386324,
"LogP": 1.2868,
"Molecular Weight": 251.28199999999995,
"QED": 0.8755770775867249
} | C13H17NO4 | ['[8*]CC', '[13*]C1Oc2ccc([16*])cc2N(COC)C1=O', '[8*]CO'] | [['[8*]CC', '[13*]C1Oc2ccc([16*])cc2N(COC)C1=O', ['8', '13']], ['[8*]CO', '[13*]C1Oc2ccc([16*])cc2N(COC)C1=O', ['8', '16']]] |
CS(=O)(=O)NCCSc1nc2ccccc2s1 | {
"ESOL (logS)": -6.152885800000001,
"LogP": 1.9376,
"Molecular Weight": 288.41900000000004,
"QED": 0.6745352986974045
} | C10H12N2O2S3 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2s1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[11*]S[11*]', '[14*]c1nc2ccccc2s1', ['11', '14']]] |
CCOc1cc2c(C#N)c(OCC)nc(N)c2c(N)n1 | {
"ESOL (logS)": -4.822301599999999,
"LogP": 1.46328,
"Molecular Weight": 273.296,
"QED": 0.8645654370656483
} | C13H15N5O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1cc2c(C#N)c([14*])nc(N)c2c(N)n1', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2c(C#N)c([14*])nc(N)c2c(N)n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1cc2c(C#N)c([14*])nc(N)c2c(N)n1', ['3', '14']]] |
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O | {
"ESOL (logS)": -14.102803199999999,
"LogP": 1.8447999999999998,
"Molecular Weight": 710.4159999999999,
"QED": 0.1841050683107939
} | C30H34Br2N2O8 | ['[1*]C(=O)[C@H]([4*])[C@H](O)[C@@H](O)[C@@H]([4*])C([1*])=O', '[5*]N[C@H]1c2ccccc2C[C@H]1O', '[3*]O[3*]', '[4*]C/C=C/Br', '[3*]O[3*]', '[4*]C/C=C/Br', '[5*]N[C@H]1c2ccccc2C[C@H]1O'] | [['[1*]C(=O)[C@H]([4*])[C@H](O)[C@@H](O)[C@@H]([4*])C([1*])=O', '[5*]N[C@H]1c2ccccc2C[C@H]1O', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@H](O)[C@@H](O)[C@@H]([4*])C([1*])=O', '[5*]N[C@H]1c2ccccc2C[C@H]1O', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])[C@H](O)[C@@H](O)[C@@H]([4*])C([1*])=O', ['3', '4']], ['[3*]O[3*]', '[... |
COc1c(C(C)=O)c(O)c(OCc2ccccc2)c2occc12 | {
"ESOL (logS)": -7.555408200000002,
"LogP": 3.928600000000003,
"Molecular Weight": 312.321,
"QED": 0.7229190631034291
} | C18H16O5 | ['[3*]OC', '[16*]c1c(O)c([16*])c2occc2c1[16*]', '[6*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1c(O)c([16*])c2occc2c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1c(O)c([16*])c2occc2c1[16*]', ['3', '16']], ['[6*]C(C)=O', '[16*]c1c(O)c([16*])c2occc2c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCC(O)c1cccc(F)c1)Nc1ccc(F)cc1F | {
"ESOL (logS)": -6.257875000000001,
"LogP": 2.9590000000000014,
"Molecular Weight": 310.27500000000003,
"QED": 0.8128589835872617
} | C15H13F3N2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1cc(C)c(C(=O)NCCCN(C)c2ccccc2)[nH]1 | {
"ESOL (logS)": -7.6047633999999995,
"LogP": 2.8878400000000006,
"Molecular Weight": 285.39099999999996,
"QED": 0.8017738032523277
} | C17H23N3O | ['[14*]c1[nH]c(C)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)cc1C', ['6', '14']]] |
Cc1nc2nc3c(c(Nc4ccccc4C)n2n1)CCC3 | {
"ESOL (logS)": -4.529218600000002,
"LogP": 2.973440000000001,
"Molecular Weight": 279.3470000000001,
"QED": 0.7832523232711798
} | C16H17N5 | ['[14*]c1c2c(nc3nc(C)nn13)CCC2', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[5*]N[5*]', '[14*]c1c2c(nc3nc(C)nn13)CCC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
Cn1c(SCC(=O)NC(c2ccccc2)C2CC2)nnc1C1CC1 | {
"ESOL (logS)": -8.670124600000001,
"LogP": 3.052100000000001,
"Molecular Weight": 342.4680000000002,
"QED": 0.7858171898510737
} | C18H22N4OS | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '... |
CCCCC(=O)C1=CC2Oc3c(OC)ccc4c3C23CCN(C)C(C4)C3C1 | {
"ESOL (logS)": -7.860105800000003,
"LogP": 3.6598000000000024,
"Molecular Weight": 367.4890000000002,
"QED": 0.7961303885503139
} | C23H29NO3 | ['[16*]c1ccc2c3c1OC1C=C(C(=O)CCCC)CC4C(C2)N(C)CCC314', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c3c1OC1C=C(C(=O)CCCC)CC4C(C2)N(C)CCC314', ['3', '16']]] |
CN(C)C(=O)C1CCC2(CCN(c3ncnc4[nH]cnc34)CC2)NC1 | {
"ESOL (logS)": -3.4125080000000003,
"LogP": 0.7796999999999993,
"Molecular Weight": 343.4350000000001,
"QED": 0.8374695534650323
} | C17H25N7O | ['[5*]N(C)C', '[1*]C([6*])=O', '[5*]N1CCC2(CCC([15*])CN2)CC1', '[14*]c1ncnc2[nH]cnc12'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N1CCC2(CCC([15*])CN2)CC1', '[14*]c1ncnc2[nH]cnc12', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC2(CCC([15*])CN2)CC1', ['6', '15']]] |
Cc1ccc(C(=O)NCC(=O)NCCc2csc(C)n2)cc1 | {
"ESOL (logS)": -7.016609999999999,
"LogP": 1.8486399999999996,
"Molecular Weight": 317.41400000000004,
"QED": 0.8539418083941914
} | C16H19N3O2S | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CCN(CCNS(=O)(=O)C(C)C)c1ccccc1C | {
"ESOL (logS)": -7.873380600000001,
"LogP": 2.14912,
"Molecular Weight": 284.42500000000007,
"QED": 0.8344087807633006
} | C14H24N2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)C(C)C', '[16*]c1ccccc1C'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C(C)C', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
CCCc1cc(C(=O)NC(c2nc3ccccc3[nH]2)C(C)C)[nH]n1 | {
"ESOL (logS)": -8.021907200000001,
"LogP": 3.3656000000000015,
"Molecular Weight": 325.41600000000005,
"QED": 0.6492265619581137
} | C18H23N5O | ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C(C)C', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[4*]C([8*])C(C)C', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21.[Na+] | {
"ESOL (logS)": -1.1467874000000005,
"LogP": -1.6298999999999992,
"Molecular Weight": 310.262,
"QED": 0.3974524222305709
} | C14H7NaO5S | ['O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21', '[Na+]'] | [] |
O=c1sc2c(n1Cc1nc(-c3ccoc3)no1)CCCC2 | {
"ESOL (logS)": -5.041063600000001,
"LogP": 2.4799000000000007,
"Molecular Weight": 303.34300000000013,
"QED": 0.742840553598061
} | C14H13N3O3S | ['[9*]n1c2c(sc1=O)CCCC2', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccoc1'] | [['[8*]C[8*]', '[9*]n1c2c(sc1=O)CCCC2', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccoc1', ['14', '16']]] |
CC(=O)c1ncn(Cc2nc(-c3cccc(Cl)c3)oc2C)n1 | {
"ESOL (logS)": -6.3497042000000015,
"LogP": 3.1458200000000014,
"Molecular Weight": 316.74800000000005,
"QED": 0.6912042628828946
} | C15H13ClN4O2 | ['[6*]C(C)=O', '[9*]n1cnc([14*])n1', '[8*]C[8*]', '[14*]c1nc([14*])c(C)o1', '[16*]c1cccc(Cl)c1'] | [['[6*]C(C)=O', '[9*]n1cnc([14*])n1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n(N)c1=O | {
"ESOL (logS)": -4.228751600000001,
"LogP": 0.12001999999999968,
"Molecular Weight": 335.34500000000014,
"QED": 0.5967457838006831
} | C13H13N5O4S | ['[14*]c1nnc(C)c(=O)n1N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)c(=O)n1N', ['11', '14']]] |
CCN(c1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1)C1CCCC1 | {
"ESOL (logS)": -11.728024400000004,
"LogP": 6.773120000000006,
"Molecular Weight": 457.5740000000003,
"QED": 0.3654762741100225
} | C28H31N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccccc1[16*]', '[6*]C(=O)O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N([5*])[5*... |
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccncc1 | {
"ESOL (logS)": -7.969119600000001,
"LogP": 2.25664,
"Molecular Weight": 461.5220000000003,
"QED": 0.562206778427678
} | C25H27N5O4 | ['[14*]c1c(C)nc2c(C)cccn12', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[4*]CC[8*]', '[5*]N1CCOCC1', '[16*]c1ccncc1'] | [['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1c(C)nc2c(C)cccn12', ['6', '14']], ['[4*]CC[8*]', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', ['8', '10']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccncc1', ['13', '16']]] |
CCCCCCCc1c(C)nc2c(OC)cccc2c1O | {
"ESOL (logS)": -9.543200200000003,
"LogP": 4.770320000000005,
"Molecular Weight": 287.403,
"QED": 0.7457696394666379
} | C18H25NO2 | ['[8*]CCCCCCC', '[16*]c1c(C)nc2c([16*])cccc2c1O', '[3*]OC'] | [['[3*]OC', '[16*]c1c(C)nc2c([16*])cccc2c1O', ['3', '16']], ['[8*]CCCCCCC', '[16*]c1c(C)nc2c([16*])cccc2c1O', ['8', '16']]] |
COc1ccc(Cl)c(NC(=O)N2CCN(C(=O)C3CCCC3)CC2)c1 | {
"ESOL (logS)": -6.089725200000002,
"LogP": 3.214900000000002,
"Molecular Weight": 365.8610000000002,
"QED": 0.8941519207415297
} | C18H24ClN3O3 | ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
Cc1ccccc1-c1nnn(Cc2ccc(C#N)cc2)n1 | {
"ESOL (logS)": -5.055108,
"LogP": 2.5685000000000002,
"Molecular Weight": 275.315,
"QED": 0.7364066247224174
} | C16H13N5 | ['[16*]c1ccccc1C', '[9*]n1nnc([14*])n1', '[8*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1C', ['14', '16']]] |
COC(=O)N1CCC(CNC(=O)Cc2c(F)cccc2Cl)CC1 | {
"ESOL (logS)": -6.309553600000001,
"LogP": 2.616200000000001,
"Molecular Weight": 342.7980000000001,
"QED": 0.9146812921798438
} | C16H20ClFN2O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
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