smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(Nc1ccc2c(c1)OCCO2)c1cc(-n2cnnc2)ccc1Cl | {
"ESOL (logS)": -5.664813800000001,
"LogP": 2.9442000000000013,
"Molecular Weight": 356.769,
"QED": 0.780237658419114
} | C17H13ClN4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', '[16*]c1ccc(Cl)c([16*])c1', '[9*]n1cnnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[9*]n1cnnc1', '[16*]c1ccc(Cl)c([16*])c1', ['9', '16']]] |
CCc1n[nH]c(C2CN(C(=O)c3ncoc3C3CCCO3)CCO2)n1 | {
"ESOL (logS)": -5.320514000000001,
"LogP": 1.4203000000000001,
"Molecular Weight": 347.37500000000017,
"QED": 0.8911280879286628
} | C16H21N5O4 | ['[8*]CC', '[14*]c1n[nH]c([14*])n1', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[14*]c1ncoc1[14*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[8*]CC', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[14*]c1n[nH]c([14*])n1', ['13', '14']], ['[13*]C1CCCO1', '[14*]c1ncoc1[14*]', ['13', '14']]] |
CC(C)N(C)[C@@H]1CCN(S(C)(=O)=O)[C@H]1Cc1ccccc1 | {
"ESOL (logS)": -6.509104600000001,
"LogP": 1.9717999999999998,
"Molecular Weight": 310.46299999999997,
"QED": 0.8347305708430566
} | C16H26N2O2S | ['[4*]C(C)C', '[5*]N([5*])C', '[5*]N1CC[C@@H]([15*])[C@@H]1[13*]', '[12*]S(C)(=O)=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CC[C@@H]([15*])[C@@H]1[13*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[5*]N1CC[C@@H]([15*])[C@@H]1[13*]', ['5', '15']], ['[8*]C[8*]', '[5*]N1CC[C@@H]([15*])[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCNC(=O)N1CCC2(CC1)CN(Cc1cccc(F)c1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 | {
"ESOL (logS)": -9.604928200000002,
"LogP": 4.318000000000003,
"Molecular Weight": 494.61100000000016,
"QED": 0.47693506835441896
} | C28H35FN4O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC2(CC1)CN([5*])[C@@H](CO)c1[nH]c3cc([16*])ccc3c12', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(CC1)CN([5*])[C@@H](CO)c1[nH]c3cc([16*])ccc3c12', ['1', '5']], ['[3*]OC', '[5*]N1CCC2(CC1)CN([5*])[C@@H](CO)c1[nH]c3cc([16*])ccc3c12', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)CN([5*])[C@@H](CO)c1[nH]c3cc(... |
Cc1nc2n(c(=O)c1C)C(CC(=O)NC1CC1)CS2 | {
"ESOL (logS)": -4.1367161999999995,
"LogP": 1.1756399999999996,
"Molecular Weight": 279.36499999999995,
"QED": 0.8438084147967465
} | C13H17N3O2S | ['[1*]C(=O)CC1CSc2nc(C)c(C)c(=O)n21', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CC1CSc2nc(C)c(C)c(=O)n21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CC/N=C1\SC(CC(=O)Nc2ccccc2)C(=O)N1CC | {
"ESOL (logS)": -6.587148600000001,
"LogP": 2.3550000000000004,
"Molecular Weight": 305.4030000000001,
"QED": 0.9080961064039182
} | C15H19N3O2S | ['[10*]N1C(=O)C([13*])S/C1=N\\CC', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1', '[8*]CC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]CC', '[10*]N1C(=O)C([13*])S/C1=N\\CC', ['8', '10']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)C([13*])S/C1=N\\CC', ['8', '13']]] |
C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6C(C[C@H]7CC[C@H](CC(=O)C[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@H](C[C@H](O)CN)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 | {
"ESOL (logS)": -9.168424200000006,
"LogP": 4.3067000000000055,
"Molecular Weight": 727.9360000000004,
"QED": 0.4013528873242002
} | C41H61NO10 | ['[13*][C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@@H]7O[C@@H]8C(C[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1[15*])O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C', '[8*]C[C@H](O)CN', '[3*]OC'] | [['[3*]OC', '[13*][C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@@H]7O[C@@H]8C(C[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1[15*])O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C', ['3', '15']], ['[8*]C[C@H](O)CN', '[13*][C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@@H]7O[C@@H]8C(C[C@H]9CC[C@H](CC(=O)C[C@@H... |
COc1cc2occ(-c3cc(OC)c4c(c3OC)OCO4)c(=O)c2cc1OC | {
"ESOL (logS)": -7.437960200000003,
"LogP": 3.2231000000000014,
"Molecular Weight": 386.35600000000017,
"QED": 0.6607601422438488
} | C20H18O8 | ['[3*]OC', '[16*]c1cc2occ([16*])c(=O)c2cc1[16*]', '[16*]c1cc([16*])c2c(c1[16*])OCO2', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2occ([16*])c(=O)c2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2c(c1[16*])OCO2', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2c(c1[16*])OCO2', ['3', '16']], ['[3*]OC', '[16*]c1cc2occ([16*])c(=O)c2cc1[16*]', ['3', '16']], ['[16*]c1cc2occ([16*])c(=O)c2cc1[16*]', '[16*]c1cc([16*])c2c(c1[16*])... |
CC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F | {
"ESOL (logS)": -4.647139200000002,
"LogP": 3.093700000000002,
"Molecular Weight": 254.21099999999998,
"QED": 0.7717025340383363
} | C12H9F3N2O | ['[6*]C(C)=O', '[9*]n1ncc([16*])c1[14*]', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[6*]C(C)=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]C(F)(F)F', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
Cc1ccncc1NC(=O)NCC(C)CN1CCOCC1 | {
"ESOL (logS)": -5.8890612,
"LogP": 1.4798199999999997,
"Molecular Weight": 292.38300000000004,
"QED": 0.8624751370401358
} | C15H24N4O2 | ['[16*]c1cnccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(C)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']]] |
Nc1nc(O)c2nc(COc3ccccc3)cnc2n1 | {
"ESOL (logS)": -3.9459947999999994,
"LogP": 1.2866,
"Molecular Weight": 269.264,
"QED": 0.7370993915715174
} | C13H11N5O2 | ['[14*]c1cnc2nc(N)nc(O)c2n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1cnc2nc(N)nc(O)c2n1', ['8', '14']]] |
CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCN5CCN(Cc6nccs6)CC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 | {
"ESOL (logS)": -21.578775999999998,
"LogP": 9.070100000000004,
"Molecular Weight": 964.6149999999998,
"QED": 0.0660660076727343
} | C49H54ClN9O6S2 | ['[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', '[5*]NCN1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1nccs1', '[3*]O[3*]', '[16*]c1ccc2[nH]ccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2[nH]ccc2c1', ['3', '16']], ['[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]NCN1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16... |
Cc1cccc(C)c1NCCOc1ccccc1F | {
"ESOL (logS)": -7.427876000000001,
"LogP": 3.9334400000000027,
"Molecular Weight": 259.324,
"QED": 0.8212970786543757
} | C16H18FNO | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']]] |
COc1ccccc1Nc1ccc2ccccc2n1 | {
"ESOL (logS)": -5.859676200000002,
"LogP": 3.9870000000000028,
"Molecular Weight": 250.30100000000002,
"QED": 0.7628711280679227
} | C16H14N2O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1ccc2ccccc2n1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCCCn1c(O)nc2ccccc21 | {
"ESOL (logS)": -9.259621600000003,
"LogP": 3.4120000000000017,
"Molecular Weight": 422.2680000000002,
"QED": 0.4497708776653698
} | C19H17Cl2N3O4 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', '[3*]O[3*]', '[4*]CCC[8*]', '[9*]n1c(O)nc2ccccc21'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1c(O)nc2ccccc21', ['8', '9']]] |
OC(c1ccccc1)C(c1ccccc1)N1CCN(c2ccccc2Cl)CC1 | {
"ESOL (logS)": -8.822413000000003,
"LogP": 4.936900000000004,
"Molecular Weight": 392.9300000000002,
"QED": 0.6659739612101181
} | C24H25ClN2O | ['[4*]C([8*])C([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl'] | [['[4*]C([8*])C([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl', ['5', '16']], ['[4*]C([8*])C([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])C([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nnc(C2CCN(c3ccccn3)CC2)n1Cc1cccc(Cl)c1 | {
"ESOL (logS)": -7.313229400000003,
"LogP": 4.067220000000003,
"Molecular Weight": 367.8840000000001,
"QED": 0.6970414078726711
} | C20H22ClN5 | ['[9*]n1c([14*])nnc1C', '[5*]N1CCC([15*])CC1', '[14*]c1ccccn1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[9*]n1c([14*])nnc1C', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CC(C)(C)OC(=O)Nc1ccc(Cn2cncn2)c(Cl)c1 | {
"ESOL (logS)": -5.6742518,
"LogP": 3.3268000000000013,
"Molecular Weight": 308.769,
"QED": 0.9439769157363657
} | C14H17ClN4O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', ['8', '16']]] |
Cc1ccc(NC(=O)NC(C)C(=O)NCc2ccccc2)c(F)c1 | {
"ESOL (logS)": -7.117252600000001,
"LogP": 2.9605200000000016,
"Molecular Weight": 329.37500000000006,
"QED": 0.789141373757445
} | C18H20FN3O2 | ['[16*]c1ccc(C)cc1F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1F', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(CC1CCCC1)C(=O)NCc1ccnc(OC)c1 | {
"ESOL (logS)": -8.643650400000002,
"LogP": 3.3129000000000017,
"Molecular Weight": 290.40700000000004,
"QED": 0.8378581678184057
} | C17H26N2O2 | ['[1*]C(=O)C(C[8*])CC', '[15*]C1CCCC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]OC'] | [['[1*]C(=O)C(C[8*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(C[8*])CC', '[15*]C1CCCC1', ['8', '15']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
COc1ccccc1CNC(=O)NCCCn1cnc2ccccc21 | {
"ESOL (logS)": -8.5708202,
"LogP": 2.934400000000001,
"Molecular Weight": 338.411,
"QED": 0.6509588260823777
} | C19H22N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cnc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1cnc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
NCc1cc2cnccc2s1 | {
"ESOL (logS)": -2.4398945999999997,
"LogP": 1.755,
"Molecular Weight": 164.23299999999998,
"QED": 0.6970741545237761
} | C8H8N2S | ['[8*]CN', '[14*]c1cc2cnccc2s1'] | [['[8*]CN', '[14*]c1cc2cnccc2s1', ['8', '14']]] |
O=C(O)[C@H](c1ccc(Cl)nc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1c[nH]c2ccccc12 | {
"ESOL (logS)": -8.9889046,
"LogP": 4.782400000000002,
"Molecular Weight": 586.773,
"QED": 0.23517661228467593
} | C24H16ClIN4O4 | ['[8*]C([8*])C(=O)O', '[16*]c1ccc(Cl)nc1', '[10*]N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1[13*]', '[16*]c1c[nH]c2ccccc12'] | [['[8*]C([8*])C(=O)O', '[10*]N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1[13*]', ['8', '10']], ['[8*]C([8*])C(=O)O', '[16*]c1ccc(Cl)nc1', ['8', '16']], ['[10*]N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1[13*]', '[16*]c1c[nH]c2ccccc12', ['13', '16']]] |
CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1coc2c(ccc3occc32)c1=O | {
"ESOL (logS)": -7.377104200000003,
"LogP": 3.8675000000000015,
"Molecular Weight": 430.4160000000003,
"QED": 0.47574493497802445
} | C24H18N2O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(c2ccccc2)NC(=O)NC1[13*]', '[16*]c1coc2c(ccc3occc32)c1=O'] | [['[1*]C(=O)C1=C(c2ccccc2)NC(=O)NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(c2ccccc2)NC(=O)NC1[13*]', '[16*]c1coc2c(ccc3occc32)c1=O', ['13', '16']]] |
O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CC=C(c2ccccc2)CC1 | {
"ESOL (logS)": -7.456321800000003,
"LogP": 3.4079000000000024,
"Molecular Weight": 468.6040000000003,
"QED": 0.5860126308733566
} | C23H24N4O3S2 | ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cccc2nsnc12', '[5*]N1CC=C(c2ccccc2)CC1'] | [['[1*]C([6*])=O', '[5*]N1CC=C(c2ccccc2)CC1', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cccc2nsnc12', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
COC(=O)c1ccc(CSc2nc(N)cc(N)n2)cc1 | {
"ESOL (logS)": -5.0896946,
"LogP": 1.7199,
"Molecular Weight": 290.34799999999996,
"QED": 0.5015724037982213
} | C13H14N4O2S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc(N)cc(N)n1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(N)cc(N)n1', ['11', '14']]] |
CCn1c(CN2CCCC2Cn2cncn2)nc2cc(F)ccc21 | {
"ESOL (logS)": -6.724431000000001,
"LogP": 2.4514000000000005,
"Molecular Weight": 328.3950000000001,
"QED": 0.7218139076525889
} | C17H21FN6 | ['[8*]CC', '[9*]n1c([14*])nc2cc(F)ccc21', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[9*]n1cncn1'] | [['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[8*]CC', '[9*]n1c([14*])nc2cc(F)ccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[9*]n1c([14*])nc2cc(F)ccc21', ['8', '14']]] |
Fc1cnc2[nH]ccc2c1 | {
"ESOL (logS)": -1.6242598,
"LogP": 1.702,
"Molecular Weight": 136.129,
"QED": 0.5862735110488295
} | C7H5FN2 | ['Fc1cnc2[nH]ccc2c1'] | [] |
Cc1cc(C)c(NC(=O)c2cncc(Br)c2)c(C)n1 | {
"ESOL (logS)": -5.193673800000001,
"LogP": 3.416660000000001,
"Molecular Weight": 320.19000000000005,
"QED": 0.9223396066389665
} | C14H14BrN3O | ['[16*]c1c(C)cc(C)nc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)nc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cncc(Br)c1', ['6', '16']]] |
COc1cc(OC)c(NC(=O)c2ccc3c(c2)OCO3)cc1Cl | {
"ESOL (logS)": -6.5886726000000015,
"LogP": 3.3382000000000014,
"Molecular Weight": 335.74300000000005,
"QED": 0.9278953773554138
} | C16H14ClNO5 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
O=C(/C=C(O)/C=C/c1cc(O)ccc1O)c1ccc(O)cc1O | {
"ESOL (logS)": -5.8162266,
"LogP": 2.847,
"Molecular Weight": 314.293,
"QED": 0.1946212144918328
} | C17H14O6 | ['[6*]C(=O)C=[7*]', '[7*]=CC(=[7*])O', '[7*]=Cc1cc(O)ccc1O', '[16*]c1ccc(O)cc1O'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccc(O)cc1O', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=CC(=[7*])O', ['7', '7']], ['[7*]=CC(=[7*])O', '[7*]=Cc1cc(O)ccc1O', ['7', '7']]] |
CC(=O)N[C@@H](CCCCNC(=O)c1cc(NC(=O)CNC(=O)[C@H](C)NC(=O)C[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(NC(=O)CNC(=O)[C@@H](C)NC(=O)C[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1)C(=O)NCC(=O)NCc1ccccc1 | {
"ESOL (logS)": -20.735605199999984,
"LogP": -6.892200000000027,
"Molecular Weight": 1133.1760000000004,
"QED": 0.035217416373866314
} | C50H72N10O20 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[13*][C@H]1O[C@H]([13*])[C@H](O)C(O)[C@H]1O', '[8*]CO', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '... |
OC1Cc2ccsc2C2(CCN(Cc3ccccc3)CC2)O1 | {
"ESOL (logS)": -4.917930600000002,
"LogP": 3.1305000000000023,
"Molecular Weight": 315.43800000000005,
"QED": 0.9240196871021283
} | C18H21NO2S | ['[5*]N1CCC2(CC1)OC(O)Cc1ccsc12', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)OC(O)Cc1ccsc12', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)CNC(=O)c1ccc(-c2cscn2)cc1 | {
"ESOL (logS)": -4.669973199999999,
"LogP": 1.0252000000000001,
"Molecular Weight": 261.306,
"QED": 0.8614475636024125
} | C12H11N3O2S | ['[4*]CC(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cscn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOCCC(=O)NC1CCN(c2c(F)cccc2F)C1 | {
"ESOL (logS)": -7.1800336,
"LogP": 2.0862999999999996,
"Molecular Weight": 298.333,
"QED": 0.817712830591521
} | C15H20F2N2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N1CCC([15*])C1', '[16*]c1c(F)cccc1F', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']]] |
O=C(OC1CCCCC1)n1ccnc1 | {
"ESOL (logS)": -2.9065658,
"LogP": 2.2005,
"Molecular Weight": 194.23400000000004,
"QED": 0.6879709079799632
} | C10H14N2O2 | ['[1*]C(=O)n1ccnc1', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)n1ccnc1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']]] |
N#Cc1ccc(OC(=O)C2CC(=O)N(CC(F)(F)F)C2)c(Cl)c1 | {
"ESOL (logS)": -5.5380548,
"LogP": 2.5278800000000006,
"Molecular Weight": 346.692,
"QED": 0.6226402516878
} | C14H10ClF3N2O3 | ['[16*]c1ccc(C#N)cc1Cl', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1Cl', ['3', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC(F)(F)F', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
CC(c1ccccc1)N(C)C(=O)CN1CCOC(c2nccs2)C1 | {
"ESOL (logS)": -7.0755816000000005,
"LogP": 2.7360000000000007,
"Molecular Weight": 345.468,
"QED": 0.8358551182550287
} | C18H23N3O2S | ['[4*]C([8*])C', '[16*]c1ccccc1', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCOC([13*])C1', '[14*]c1nccs1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCOC([13*])C1', '[14*]c1nccs1', ['13', '14']]] |
C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O | {
"ESOL (logS)": -13.328111600000003,
"LogP": 1.5982000000000023,
"Molecular Weight": 578.5880000000003,
"QED": 0.2240258173205266
} | C28H33F3N4O6 | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[4*][C@@H](CC[8*])C(=O)O', '[16*]c1ccccc1', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', '[5*]N[5*]', '[1*]C(=O)C[C@H](N)C[8*]', '[16*]c1cc(F)c(F)cc1F', '[6*]C(=O)O'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CC[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['5', '15']], ['[6*]C(=O)O', '[... |
O=C(c1nn(C2CCCNC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 | {
"ESOL (logS)": -4.1519276000000005,
"LogP": 1.2342999999999995,
"Molecular Weight": 416.5030000000002,
"QED": 0.7916815493320235
} | C20H24N4O4S | ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', '[15*]C1CCCNC1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', ['6', '14']], ['[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', '[15*]C1CCCNC1', ['9', '15']]] |
COCc1cc(C)nc2sc3c(c12)NC(c1ccc(O)cc1)N(c1ccc(OC)cc1)C3=O | {
"ESOL (logS)": -9.106511200000007,
"LogP": 5.236420000000006,
"Molecular Weight": 461.5430000000002,
"QED": 0.42309238105772745
} | C25H23N3O4S | ['[3*]OC', '[4*]C[8*]', '[10*]N1C(=O)c2sc3nc(C)cc([16*])c3c2NC1[13*]', '[16*]c1ccc(O)cc1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[10*]N1C(=O)c2sc3nc(C)cc([16*])c3c2NC1[13*]', ['8', '16']], ['[10*]N1C(=O)c2sc3nc(C)cc([16*])c3c2NC1[13*]', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[10*]N1C(=O)c2sc3nc(C)cc([16*])c3c2NC1[13*]', '[16*]c1ccc(O)cc1', ['1... |
CCSc1nnc(NC(=O)c2ccccc2Cl)s1 | {
"ESOL (logS)": -6.502963600000001,
"LogP": 3.5558000000000014,
"Molecular Weight": 299.808,
"QED": 0.6926485125775947
} | C11H10ClN3OS2 | ['[4*]CC', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CCNS(=O)(=O)[C@@H]1CCN(C(=O)CCc2ccccc2)C1 | {
"ESOL (logS)": -6.6710198,
"LogP": 1.1593999999999995,
"Molecular Weight": 310.419,
"QED": 0.8572144306104065
} | C15H22N2O3S | ['[4*]CC', '[5*]N[5*]', '[5*]N1CC[C@@H](S([12*])(=O)=O)C1', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CC[C@@H](S([12*])(=O)=O)C1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC[C@@H](S([12*])(=O)=O)C1', ['5', '12']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=CCNc1nc2c(N)ncnc2s1 | {
"ESOL (logS)": -3.6148563999999994,
"LogP": 1.2663999999999997,
"Molecular Weight": 207.262,
"QED": 0.7409659406434033
} | C8H9N5S | ['[4*]CC=C', '[5*]N[5*]', '[14*]c1nc2c(N)ncnc2s1'] | [['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(N)ncnc2s1', ['5', '14']]] |
Cc1n[nH]c(C)c1C1CCCN1C(=O)Nc1cccc(Cl)c1C | {
"ESOL (logS)": -5.864713800000002,
"LogP": 4.3573600000000035,
"Molecular Weight": 332.83500000000004,
"QED": 0.858043104533807
} | C17H21ClN4O | ['[16*]c1c(C)n[nH]c1C', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1C'] | [['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1c(C)n[nH]c1C', ['13', '16']]] |
Cc1ccccc1NCc1cn2c(C)cccc2n1 | {
"ESOL (logS)": -5.5991058,
"LogP": 3.5632400000000013,
"Molecular Weight": 251.33300000000003,
"QED": 0.7708385351056912
} | C16H17N3 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cn2c(C)cccc2n1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1cn2c(C)cccc2n1', ['8', '14']]] |
COCCn1c(SCc2cccnc2)nc2scc(-c3ccccc3Cl)c2c1=O | {
"ESOL (logS)": -10.531305200000002,
"LogP": 5.112100000000003,
"Molecular Weight": 443.9810000000002,
"QED": 0.2931274511243225
} | C21H18ClN3O2S2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c([14*])nc2scc([16*])c2c1=O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccnc1', '[16*]c1ccccc1Cl'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2scc([16*])c2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2scc([16*])c2c1=O', ['11', '14']], ['[9*]n1c([14*])nc2scc([16*])c2c1=O', '[16*]c1ccccc1Cl', ['1... |
O=c1[nH]c(=O)n(C2CC(CO)C(O)C2O)cc1F | {
"ESOL (logS)": -0.9823742000000005,
"LogP": -2.049199999999999,
"Molecular Weight": 260.221,
"QED": 0.4883174340929818
} | C10H13FN2O5 | ['[9*]n1cc(F)c(=O)[nH]c1=O', '[15*]C1CC([15*])C(O)C1O', '[8*]CO'] | [['[8*]CO', '[15*]C1CC([15*])C(O)C1O', ['8', '15']], ['[9*]n1cc(F)c(=O)[nH]c1=O', '[15*]C1CC([15*])C(O)C1O', ['9', '15']]] |
CCOC(=O)/C=C/n1nnc(-c2cccc(I)c2)n1 | {
"ESOL (logS)": -5.945385,
"LogP": 1.9785000000000001,
"Molecular Weight": 370.15000000000003,
"QED": 0.46777600480564185
} | C12H11IN4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)/C=C/n1nnc([14*])n1', '[16*]c1cccc(I)c1'] | [['[1*]C(=O)/C=C/n1nnc([14*])n1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)/C=C/n1nnc([14*])n1', '[16*]c1cccc(I)c1', ['14', '16']]] |
CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc([N+](=O)[O-])cc3)sc2c1 | {
"ESOL (logS)": -12.414588200000004,
"LogP": 4.5918000000000045,
"Molecular Weight": 442.5410000000001,
"QED": 0.3369568828723498
} | C22H26N4O4S | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5... |
CCS(=O)(=O)N[C@H]1CCC[C@H]1CO | {
"ESOL (logS)": -3.8098499999999995,
"LogP": 0.08669999999999983,
"Molecular Weight": 207.29499999999996,
"QED": 0.6861645859492495
} | C8H17NO3S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[15*][C@@H]1CCC[C@@H]1[15*]', '[8*]CO'] | [['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[15*][C@@H]1CCC[C@@H]1[15*]', ['5', '15']], ['[8*]CO', '[15*][C@@H]1CCC[C@@H]1[15*]', ['8', '15']]] |
CCN(CC)C(=O)c1ccc2nc(-c3ccc(C)cc3)cn2c1 | {
"ESOL (logS)": -6.896645000000001,
"LogP": 3.7917200000000024,
"Molecular Weight": 307.397,
"QED": 0.7351611944106707
} | C19H21N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[14*]c1cn2cc([16*])ccc2n1', '[16*]c1ccc(C)cc1'] | [['[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']], ['[1*]C([6*])=O', '[14*]c1cn2cc([16*])ccc2n1', ['6', '16']], ['[14*]c1cn2cc([16*])ccc2n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(=O)NCC(=O)N1CCCC(C(=O)c2ccc(C(C)(C)C)cc2)C1 | {
"ESOL (logS)": -6.272766000000001,
"LogP": 2.5415,
"Molecular Weight": 344.4550000000001,
"QED": 0.8537518038888716
} | C20H28N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', '[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCC1CCCO1)c1nnc(-c2cccc(Cl)c2)o1 | {
"ESOL (logS)": -5.7602134000000005,
"LogP": 2.2988,
"Molecular Weight": 307.7370000000001,
"QED": 0.9375012159514762
} | C14H14ClN3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[14*]c1nnc([14*])o1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nnc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CC(NC(=O)c1cccc(-n2nccc2-c2ccccc2)c1)C(N)=O | {
"ESOL (logS)": -6.567176800000001,
"LogP": 2.1429000000000005,
"Molecular Weight": 334.3790000000001,
"QED": 0.7488785101637795
} | C19H18N4O2 | ['[4*]C(C)C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1nccc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1nccc1[14*]', '[16*]c1cccc([16*])c1', ['9', '16']], ['[9*]n1nccc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)CCN(C)S(=O)(=O)c1cc(F)ccc1F | {
"ESOL (logS)": -6.785265200000001,
"LogP": 2.631400000000001,
"Molecular Weight": 277.336,
"QED": 0.8293988267365933
} | C12H17F2NO2S | ['[4*]CCC(C)C', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(F)ccc1F'] | [['[4*]CCC(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(F)ccc1F', ['5', '12']]] |
CC(C)(Cc1ccc(F)cc1)NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 | {
"ESOL (logS)": -13.121334800000005,
"LogP": 7.169700000000006,
"Molecular Weight": 522.6490000000002,
"QED": 0.22665164880120714
} | C31H27FN4OS | ['[4*]C(C)(C)C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccccn1', ['7', '7']], ['[4*]C(C)(C)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], [... |
CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1 | {
"ESOL (logS)": -2.8801368,
"LogP": 0.5033999999999996,
"Molecular Weight": 264.35400000000004,
"QED": 0.7920244473943874
} | C12H16N4OS | ['[5*]N1CCN(C)CC1', '[4*]C[8*]', '[14*]c1cc(=O)n2ccsc2n1'] | [['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)n2ccsc2n1', ['8', '14']]] |
CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(-c3cccc(F)c3F)cccc2s1 | {
"ESOL (logS)": -5.249689900000002,
"LogP": 2.973770000000002,
"Molecular Weight": 427.45400000000006,
"QED": 0.2834450214197205
} | C17H15F2N3O4S2 | ['CS(=O)(=O)O', '[5*]NC(=N)N', '[1*]C([6*])=O', '[14*]c1cc2c([16*])cccc2s1', '[16*]c1cccc(F)c1F'] | [['[1*]C([6*])=O', '[5*]NC(=N)N', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c([16*])cccc2s1', ['6', '14']], ['[14*]c1cc2c([16*])cccc2s1', '[16*]c1cccc(F)c1F', ['16', '16']]] |
O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(N2CCOCC2=O)cc1 | {
"ESOL (logS)": -8.117104400000002,
"LogP": 3.2654000000000014,
"Molecular Weight": 480.9520000000003,
"QED": 0.5210776086536665
} | C25H25ClN4O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1CCC[C@@H]1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(Cl)c[nH]c2c1', '[16*]c1ccc([16*])cc1', '[10*]N1CCOCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCC[C@@H]1[15*]', ['5', '15']], ['[5*]N[5*]', '[15*][C@@H]1CCC[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(Cl)c[nH]c2c1', ['6', '16'... |
CCCCCn1cc(C(=O)NOC)c(=O)c2ccc(Sc3ccccc3)cc21 | {
"ESOL (logS)": -10.741857400000004,
"LogP": 4.634100000000004,
"Molecular Weight": 396.5120000000001,
"QED": 0.44528833871497486
} | C22H24N2O3S | ['[8*]CCCCC', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', '[6*]C(=O)NOC', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[6*]C(=O)NOC', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', ['6', '16']], ['[8*]CCCCC', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', ['8', '9']], ['[11*]S[11*]', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CO[C@@H]1CC[C@]2(Cc3ccc(-c4cncnc4)cc3[C@@]23COC(N)=N3)C[C@H]1C | {
"ESOL (logS)": -5.133170200000002,
"LogP": 3.061300000000001,
"Molecular Weight": 378.4760000000002,
"QED": 0.8683709425454085
} | C22H26N4O2 | ['[3*]OC', '[15*][C@@H]1CC[C@]2(Cc3ccc([16*])cc3[C@@]23COC(N)=N3)C[C@H]1C', '[16*]c1cncnc1'] | [['[3*]OC', '[15*][C@@H]1CC[C@]2(Cc3ccc([16*])cc3[C@@]23COC(N)=N3)C[C@H]1C', ['3', '15']], ['[15*][C@@H]1CC[C@]2(Cc3ccc([16*])cc3[C@@]23COC(N)=N3)C[C@H]1C', '[16*]c1cncnc1', ['16', '16']]] |
COc1ccc(-c2ccc3c(O)cc(O)cc3[o+]2)cc1O | {
"ESOL (logS)": -4.835674000000001,
"LogP": 3.506300000000001,
"Molecular Weight": 285.275,
"QED": 0.6276913097071332
} | C16H13O5+ | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[14*]c1ccc2c(O)cc(O)cc2[o+]1'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[14*]c1ccc2c(O)cc(O)cc2[o+]1', '[16*]c1ccc([16*])c(O)c1', ['14', '16']]] |
O=C(c1csc2c1CCCO2)N1CCC(C(=O)N2CCCC2)CC1 | {
"ESOL (logS)": -4.821552600000002,
"LogP": 2.5477000000000007,
"Molecular Weight": 348.4680000000002,
"QED": 0.8252308942163629
} | C18H24N2O3S | ['[1*]C([6*])=O', '[16*]c1csc2c1CCCO2', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1csc2c1CCCO2', ['6', '16']]] |
N=C(N)N1CCc2ccc(OCC3CCN(c4ccccc4N)CC3)cc2C1 | {
"ESOL (logS)": -6.464884700000002,
"LogP": 2.8157700000000006,
"Molecular Weight": 379.50800000000015,
"QED": 0.43160104916751
} | C22H29N5O | ['[16*]c1ccc2c(c1)CN(C(=N)N)CC2', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1N'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CN(C(=N)N)CC2', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1N', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Cc1ccccc1CN1CCN(CCCc2ccccc2)C(CCO)C1 | {
"ESOL (logS)": -9.884381000000001,
"LogP": 3.4964200000000023,
"Molecular Weight": 352.5220000000001,
"QED": 0.7876689795169811
} | C23H32N2O | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', '[4*]CCC[8*]', '[16*]c1ccccc1', '[8*]CCO'] | [['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[4*]CCC[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[8*]CCO', '[5*]N1CCN([5*])C([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 | {
"ESOL (logS)": -7.3274826,
"LogP": 2.1841999999999997,
"Molecular Weight": 365.39300000000003,
"QED": 0.5071430250917228
} | C19H19N5O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(N)c([16*])c2nc3ccccc3nc21', '[8*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(N)c([16*])c2nc3ccccc3nc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(N)c([16*])c2nc3ccccc3nc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(=O)Nc1ccc(OCC(=O)NC(c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)cc1 | {
"ESOL (logS)": -10.689133400000003,
"LogP": 4.975900000000004,
"Molecular Weight": 493.9220000000002,
"QED": 0.33707637539271246
} | C26H21ClFN3O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1cccc(F)c1', '[16*]c1cc(Cl)c2cccnc2c1O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C([8*])[8*]', '[16*]c1cccc(F)c1'... |
COc1ccccc1C(NC(=O)CCc1ccco1)c1nccn1C | {
"ESOL (logS)": -8.530112,
"LogP": 2.860100000000001,
"Molecular Weight": 339.39500000000004,
"QED": 0.7185213954991098
} | C19H21N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1ccco1', '[14*]c1nccn1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1nccn1C', ['8', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1cccc(C(O)c2nc3ccccc3n2C)c1 | {
"ESOL (logS)": -5.0716272,
"LogP": 2.6636000000000006,
"Molecular Weight": 268.316,
"QED": 0.7940884351987404
} | C16H16N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C([8*])O', '[14*]c1nc2ccccc2n1C'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C([8*])O', '[14*]c1nc2ccccc2n1C', ['8', '14']], ['[8*]C([8*])O', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c2c1 | {
"ESOL (logS)": -8.826652000000003,
"LogP": 4.459520000000002,
"Molecular Weight": 463.41200000000015,
"QED": 0.337772892514617
} | C21H13F4N3O3S | ['[16*]c1c[nH]c2ncc(C)cc12', '[6*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1F', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)ccc1F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)ccc1F', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1F', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1c[nH]c2ncc(C)cc12', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']]] |
O=C(NCCO)c1cnn2c(-c3ccccc3)ccnc12 | {
"ESOL (logS)": -4.7928706000000005,
"LogP": 1.1183999999999998,
"Molecular Weight": 282.30300000000005,
"QED": 0.7512216627356184
} | C15H14N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO', '[14*]c1ccnc2c([16*])cnn12', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccnc2c([16*])cnn12', ['6', '16']], ['[14*]c1ccnc2c([16*])cnn12', '[16*]c1ccccc1', ['14', '16']]] |
CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccc(OC)cc2)c1 | {
"ESOL (logS)": -9.941776800000003,
"LogP": 4.598500000000003,
"Molecular Weight": 390.43900000000014,
"QED": 0.6181920212436398
} | C23H22N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[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*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '... |
COc1cc(OC)c2c(c1)O/C(=C\c1cccc(/C=C3\Oc4cc(OC)cc(OC)c4C3=O)c1)C2=O | {
"ESOL (logS)": -9.888793200000004,
"LogP": 4.953400000000005,
"Molecular Weight": 486.47600000000034,
"QED": 0.4522505255003239
} | C28H22O8 | ['[3*]OC', '[7*]=C1Oc2cc([16*])cc([16*])c2C1=O', '[3*]OC', '[7*]=Cc1cccc(C=[7*])c1', '[7*]=C1Oc2cc([16*])cc([16*])c2C1=O', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=C1Oc2cc([16*])cc([16*])c2C1=O', ['3', '16']], ['[3*]OC', '[7*]=C1Oc2cc([16*])cc([16*])c2C1=O', ['3', '16']], ['[3*]OC', '[7*]=C1Oc2cc([16*])cc([16*])c2C1=O', ['3', '16']], ['[3*]OC', '[7*]=C1Oc2cc([16*])cc([16*])c2C1=O', ['3', '16']], ['[7*]=C1Oc2cc([16*])cc([16*])c2C1=O', '[7*]=Cc1cccc(C=[7*])c1', ['... |
Cc1nc(C)c(CNC(=O)N2CCC([NH+]3CCCC3)CC2)s1 | {
"ESOL (logS)": -4.4365764,
"LogP": 1.1126399999999994,
"Molecular Weight": 323.48600000000005,
"QED": 0.8754929940276359
} | C16H27N4OS+ | ['[14*]c1sc(C)nc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*][NH+]1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*][NH+]1CCCC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1sc(C)nc1C', ['8', '14']]] |
CNc1nc(-c2ccc(OC)c(OC)c2)c(C(C)=O)s1 | {
"ESOL (logS)": -6.8257400000000015,
"LogP": 3.071600000000002,
"Molecular Weight": 292.35999999999996,
"QED": 0.858161217277153
} | C14H16N2O3S | ['[5*]NC', '[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[6*]C(C)=O'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]NC', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[6*]C(C)=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CCc1ccc(OC)c(C(=O)N2CCC(=O)CC2)c1 | {
"ESOL (logS)": -4.781691199999999,
"LogP": 2.0627,
"Molecular Weight": 261.3209999999999,
"QED": 0.8364009757484722
} | C15H19NO3 | ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N1CCC(=O)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(=O)CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(Cc1ccc(F)c(Br)c1)NCCNC(=O)C1CC1 | {
"ESOL (logS)": -7.260868199999999,
"LogP": 1.7730999999999997,
"Molecular Weight": 343.19600000000014,
"QED": 0.7738676504001215
} | C14H16BrFN2O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(Br)c1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(Br)c1', ['8', '16']]] |
CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(C)=O | {
"ESOL (logS)": -15.9855312,
"LogP": 4.101600000000002,
"Molecular Weight": 341.53600000000006,
"QED": 0.29229347389757904
} | C20H39NO3 | ['[7*]=CCCCCCCCCCCCCC', '[4*][C@H](CO)[C@@H](O)C=[7*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](CO)[C@@H](O)C=[7*]', '[5*]N[5*]', ['4', '5']], ['[7*]=CCCCCCCCCCCCCC', '[4*][C@H](CO)[C@@H](O)C=[7*]', ['7', '7']]] |
CC(C)NC(=O)NCc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -4.4275284,
"LogP": 0.5416000000000004,
"Molecular Weight": 271.342,
"QED": 0.7445894272006888
} | C11H17N3O3S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
Cc1noc(C)c1CN(C)Cc1c(F)cccc1Cl | {
"ESOL (logS)": -6.696067400000001,
"LogP": 3.7159400000000025,
"Molecular Weight": 282.746,
"QED": 0.855857719380007
} | C14H16ClFN2O | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1C(F)(F)F | {
"ESOL (logS)": -7.398579400000003,
"LogP": 3.168700000000001,
"Molecular Weight": 515.5320000000003,
"QED": 0.5793636120488623
} | C27H28F3N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1C5', '[4*]C[8*]', '[15*]C1CC1', '[16*]c1ccncc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1C5', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1C5', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccncc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['... |
CC1=C(O)/C(=C/C(C)CCCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O | {
"ESOL (logS)": -14.417566600000006,
"LogP": 6.8200000000000065,
"Molecular Weight": 398.54300000000023,
"QED": 0.3280632899540901
} | C25H34O4 | ['[7*]=C1OC(=O)C(C)=C1O', '[7*]=CC(C)CCCC(C)C=[7*]', '[7*]=CC=[7*]', '[7*]=C(C)CCC[8*]', '[16*]c1ccoc1'] | [['[7*]=C1OC(=O)C(C)=C1O', '[7*]=CC(C)CCCC(C)C=[7*]', ['7', '7']], ['[7*]=CC(C)CCCC(C)C=[7*]', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C(C)CCC[8*]', ['7', '7']], ['[7*]=C(C)CCC[8*]', '[16*]c1ccoc1', ['8', '16']]] |
CC(C)CC(C)(C)/N=C(\Nc1ccncc1)Nc1nccs1 | {
"ESOL (logS)": -7.785228400000002,
"LogP": 4.242800000000003,
"Molecular Weight": 317.46200000000005,
"QED": 0.6392744131566899
} | C16H23N5S | ['[5*]NC(=NC(C)(C)CC(C)C)N[5*]', '[16*]c1ccncc1', '[14*]c1nccs1'] | [['[5*]NC(=NC(C)(C)CC(C)C)N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]NC(=NC(C)(C)CC(C)C)N[5*]', '[16*]c1ccncc1', ['5', '16']]] |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OCCCO2 | {
"ESOL (logS)": -3.5678396000000006,
"LogP": 0.9546399999999997,
"Molecular Weight": 329.4220000000001,
"QED": 0.8076998846462913
} | C14H23N3O4S | ['[12*]S(=O)(=O)c1c(C)nn(C)c1C', '[5*]N1CCC2(CC1)OCCCO2'] | [['[5*]N1CCC2(CC1)OCCCO2', '[12*]S(=O)(=O)c1c(C)nn(C)c1C', ['5', '12']]] |
Cc1c2c(cc3oc(C(=O)O)cc(=O)c13)OC(C)(C)c1ccccc1-2 | {
"ESOL (logS)": -4.914622200000002,
"LogP": 4.094120000000003,
"Molecular Weight": 336.343,
"QED": 0.723955889762134
} | C20H16O5 | ['[14*]c1cc(=O)c2c(C)c3c(cc2o1)OC(C)(C)c1ccccc1-3', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1cc(=O)c2c(C)c3c(cc2o1)OC(C)(C)c1ccccc1-3', ['6', '14']]] |
O=C(CC1NC(=O)C2CCCN2C1=O)OCc1ccccc1 | {
"ESOL (logS)": -4.728305,
"LogP": 0.6093,
"Molecular Weight": 302.3299999999999,
"QED": 0.8268985195373636
} | C16H18N2O4 | ['[1*]C(=O)C[8*]', '[13*]C1NC(=O)C2CCCN2C1=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[13*]C1NC(=O)C2CCCN2C1=O', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(C(O)CNC(=O)c2cccc3ccccc23)o1 | {
"ESOL (logS)": -6.320006200000002,
"LogP": 3.204620000000001,
"Molecular Weight": 295.3380000000001,
"QED": 0.7766399538127827
} | C18H17NO3 | ['[14*]c1ccc(C)o1', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[4*]CC([8*])O', '[14*]c1ccc(C)o1', ['8', '14']]] |
COc1cc(CN2CCC[C@@H](c3nnsc3S(C)(=O)=O)C2)cc(OC)c1O | {
"ESOL (logS)": -7.471550200000001,
"LogP": 2.044,
"Molecular Weight": 413.52100000000024,
"QED": 0.7676586607390518
} | C17H23N3O5S2 | ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', '[4*]C[8*]', '[5*]N1CCC[C@@H]([15*])C1', '[14*]c1nnsc1S(C)(=O)=O', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC[C@@H]([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[14*]c1nnsc1S(C)(=O)=O', '[5*]N1CCC[C@@H]([15*])C1', ['14', '15']]] |
Cc1ccc(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)cc1C | {
"ESOL (logS)": -5.3561128,
"LogP": 2.2255399999999996,
"Molecular Weight": 337.4230000000001,
"QED": 0.862921861155009
} | C20H23N3O2 | ['[16*]c1ccc(C)c(C)c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CC(C)N(Cc1cnc[nH]1)c1cccc(Br)c1 | {
"ESOL (logS)": -6.685951200000002,
"LogP": 3.587200000000002,
"Molecular Weight": 294.196,
"QED": 0.934207945941055
} | C13H16BrN3 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cnc[nH]1', '[16*]c1cccc(Br)c1'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cnc[nH]1', ['8', '14']]] |
CCCc1cc(C(=O)Nc2cccc(-n3cnnc3)c2)sc1C | {
"ESOL (logS)": -7.588307600000002,
"LogP": 3.8420200000000024,
"Molecular Weight": 326.42500000000007,
"QED": 0.7746767958140591
} | C17H18N4OS | ['[8*]CCC', '[14*]c1cc([16*])c(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([16*])c(C)s1', ['8', '16']], ['[9*]n1cnnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cc1nn(C)c2nc3ccc([N+](=O)[O-])cc3c(NCCCN(C)C)c12.Cl | {
"ESOL (logS)": -8.068774400000002,
"LogP": 3.1235200000000023,
"Molecular Weight": 378.8640000000002,
"QED": 0.40243030921297407
} | C17H23ClN6O2 | ['[16*]c1c2cc([N+](=O)[O-])ccc2nc2c1c(C)nn2C', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N(C)C', 'Cl'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2cc([N+](=O)[O-])ccc2nc2c1c(C)nn2C', ['5', '16']]] |
CC1CN(c2ccc(C(=O)NCc3cscn3)cn2)CC(C)O1 | {
"ESOL (logS)": -5.710530800000001,
"LogP": 2.0817,
"Molecular Weight": 332.4290000000001,
"QED": 0.9283746788908889
} | C16H20N4O2S | ['[5*]N1CC(C)OC(C)C1', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC(C)OC(C)C1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']]] |
Cc1ccc(=NS(=O)(=O)c2ccc3c(c2)C(C)(C)CC(=O)N3)[nH]c1 | {
"ESOL (logS)": -4.5381164,
"LogP": 2.23252,
"Molecular Weight": 345.4240000000001,
"QED": 0.8741880597726661
} | C17H19N3O3S | ['Cc1ccc(=NS(=O)(=O)c2ccc3c(c2)C(C)(C)CC(=O)N3)[nH]c1'] | [] |
N=C(N)NCCC[C@@H](NC(=O)CN1CCNCC1=O)C(=O)c1nccs1 | {
"ESOL (logS)": -7.131636500000003,
"LogP": -1.4943299999999962,
"Molecular Weight": 381.46200000000005,
"QED": 0.15102883798989208
} | C15H23N7O3S | ['[5*]NC(=N)N', '[4*]CCC[C@@H]([4*])C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1CCNCC1=O', '[14*]c1nccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[C@@H]([4*])C([6*])=O', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[C@@H]([4*])C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@@H]([4*])C([6*])=O', '[14*]c1nccs1', ['6', '14']], ['[1*]C(=O)C[8*]', '[10*]N1CCNCC1=O', ['8', '10']]] |
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(-c2ccc(Cl)cc2)nn1)c1ccnc2ccc(OC)cc12 | {
"ESOL (logS)": -12.899255400000005,
"LogP": 5.674300000000006,
"Molecular Weight": 530.0720000000002,
"QED": 0.2600736451095689
} | C30H32ClN5O2 | ['[13*][C@H]1C[C@@H]2CCN1C[C@@H]2C=C', '[4*]C([8*])[8*]', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc2nccc([16*])c2c1', '[3*]OC'] | [['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[4*]C([8*])[8*]', '[13*][C@H]1C[C@@H]2CCN1C[C@@H]2C=C', ['8', '13']], ['[4*]CC[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc2nccc([16*])c2c1', ['8'... |
COc1cc(C)c(Cl)cc1S(=O)(=O)NC(C)C | {
"ESOL (logS)": -5.7347362,
"LogP": 2.3437200000000002,
"Molecular Weight": 277.7730000000001,
"QED": 0.9190362562408652
} | C11H16ClNO3S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(Cl)c(C)cc1[16*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(Cl)c(C)cc1[16*]', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)c(C)cc1[16*]', ['5', '12']]] |
COCCCNC(=O)c1cc2cc3cc(OC)ccc3nc2o1 | {
"ESOL (logS)": -7.5691312,
"LogP": 2.7559000000000005,
"Molecular Weight": 314.34100000000007,
"QED": 0.7082229155428226
} | C17H18N2O4 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2cc3cc([16*])ccc3nc2o1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1cc2cc3cc([16*])ccc3nc2o1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc3cc([16*])ccc3nc2o1', ['6', '14']]] |
CCn1ccc(NC(=O)c2cc3sccc3n2C(C)C)n1 | {
"ESOL (logS)": -6.642910600000002,
"LogP": 3.7524000000000024,
"Molecular Weight": 302.4030000000001,
"QED": 0.7976422834538587
} | C15H18N4OS | ['[8*]CC', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c([14*])cc2sccc21', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2sccc21', ['6', '14']], ['[8*]CC', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C(C)C', '[9*]n1c([14*])cc2sccc21', ['8', '9']]] |
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