smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCNC(=O)c1cccc(C(=O)NC(C)COC)c1 | {
"ESOL (logS)": -7.418175399999999,
"LogP": 1.5911,
"Molecular Weight": 278.352,
"QED": 0.7956519502774876
} | C15H22N2O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16'... |
CC(=O)C1=NN(c2ccc(S(N)(=O)=O)cc2)/C(=C(\C#N)C(=O)c2ccccc2)S1 | {
"ESOL (logS)": -7.107071200000002,
"LogP": 2.4077800000000007,
"Molecular Weight": 426.47900000000016,
"QED": 0.44066128331733534
} | C19H14N4O4S2 | ['[6*]C(=O)/C(C#N)=C1\\SC(C(C)=O)=NN1c1ccc(S(N)(=O)=O)cc1', '[16*]c1ccccc1'] | [['[6*]C(=O)/C(C#N)=C1\\SC(C(C)=O)=NN1c1ccc(S(N)(=O)=O)cc1', '[16*]c1ccccc1', ['6', '16']]] |
N=C(N)Nc1ccc(CNc2c(-c3cccnc3)nc3ccc(F)cn23)cc1 | {
"ESOL (logS)": -7.448856300000001,
"LogP": 3.4528700000000017,
"Molecular Weight": 375.41100000000006,
"QED": 0.3159017973691721
} | C20H18FN7 | ['[5*]NC(=N)N', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc2ccc(F)cn2c1[14*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(F)cn2c1[14*]', ['5', '14']], ['[5*]NC(=N)N', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2ccc(F)cn2c1[14*]', '[16*]c1cccnc1', ['14', '16']]] |
[O-][n+]1nc(N[C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)[n+]([O-])c2ccccc21 | {
"ESOL (logS)": -4.021778599999999,
"LogP": 1.7381999999999997,
"Molecular Weight": 312.373,
"QED": 0.6765057289424905
} | C17H20N4O2 | ['[14*]c1n[n+]([O-])c2ccccc2[n+]1[O-]', '[5*]N[5*]', '[15*][C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3'] | [['[5*]N[5*]', '[14*]c1n[n+]([O-])c2ccccc2[n+]1[O-]', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3', ['5', '15']]] |
O=C(CCN1CCOC(C2CCCO2)C1)Nc1ccccc1 | {
"ESOL (logS)": -6.291067999999999,
"LogP": 1.8949999999999991,
"Molecular Weight": 304.39,
"QED": 0.9024468882993135
} | C17H24N2O3 | ['[1*]C(=O)CC[4*]', '[5*]N1CCOC(C2CCCO2)C1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCOC(C2CCCO2)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Fc1ccc2[nH]c(-c3ccc(-c4cccc(CN5CCC(CCN6CCCCC6)CC5)c4)cc3)nc2c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -13.29741420000001,
"LogP": 7.757300000000008,
"Molecular Weight": 610.6960000000006,
"QED": 0.20943888641537795
} | C34H38F4N4O2 | ['[14*]c1nc2cc(F)ccc2[nH]1', '[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[5*]N1CCCCC1', 'O=C(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1nc2cc(F)ccc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', ['16... |
O=C(c1cccc(-n2cccc2)c1)N1CCC(Cn2cccn2)CC1 | {
"ESOL (logS)": -6.641928600000002,
"LogP": 3.226200000000002,
"Molecular Weight": 334.42300000000006,
"QED": 0.7350889845626015
} | C20H22N4O | ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1cccc1', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[9*]n1cccc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cc1cc(S(=O)(=O)NC2(C#N)CCOCC2)ccc1Cl | {
"ESOL (logS)": -4.9414077999999995,
"LogP": 1.9995,
"Molecular Weight": 314.794,
"QED": 0.9251243266686783
} | C13H15ClN2O3S | ['[12*]S(=O)(=O)c1ccc(Cl)c(C)c1', '[5*]N[5*]', '[15*]C1(C#N)CCOCC1'] | [['[15*]C1(C#N)CCOCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c(C)c1', ['5', '12']]] |
Nc1ccc2c(c1)N(C(=O)c1cccc(Cl)c1)CC2 | {
"ESOL (logS)": -4.041770000000001,
"LogP": 3.1251000000000015,
"Molecular Weight": 272.73500000000007,
"QED": 0.8109552517333359
} | C15H13ClN2O | ['[5*]N1CCc2ccc(N)cc21', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccc(N)cc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']]] |
O=C(Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(OC(=O)c2ccccc2)c2cc(Cl)ccc12)c1ccccc1 | {
"ESOL (logS)": -14.9987734,
"LogP": 9.516199999999996,
"Molecular Weight": 587.0270000000003,
"QED": 0.13058696024283936
} | C36H23ClO6 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1c([16*])c([16*])c2cc(Cl)ccc2c1[16*]', '[3*]O[3*]', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1c([16*])c([16*])c2cc(Cl)ccc2c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1c([16*])c([16*])c2cc(Cl)ccc2c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1c([16*])c([16*])... |
CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NC1(c2noc(C)n2)CCCCC1 | {
"ESOL (logS)": -7.128971600000003,
"LogP": 3.6178200000000027,
"Molecular Weight": 394.47500000000025,
"QED": 0.8556254607645819
} | C22H26N4O3 | ['[1*]C(C)=O', '[1*]C(=O)C[C@@H]1c2ccccc2C=CN1[5*]', '[5*]N[5*]', '[15*]C1([15*])CCCCC1', '[14*]c1noc(C)n1'] | [['[1*]C(C)=O', '[1*]C(=O)C[C@@H]1c2ccccc2C=CN1[5*]', ['1', '5']], ['[1*]C(=O)C[C@@H]1c2ccccc2C=CN1[5*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCCC1', ['14', '15']]] |
O=C(OCc1nc2ccccc2[nH]1)c1ccsc1 | {
"ESOL (logS)": -5.2097544000000005,
"LogP": 2.9814000000000007,
"Molecular Weight": 258.302,
"QED": 0.7346784070133922
} | C13H10N2O2S | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
OCC(CO)OCn1c(S)nc2c(Cl)c(Cl)ccc21 | {
"ESOL (logS)": -6.184079200000001,
"LogP": 1.9590999999999994,
"Molecular Weight": 323.2010000000001,
"QED": 0.7360620289319696
} | C11H12Cl2N2O3S | ['[4*]C(CO)CO', '[3*]OC[8*]', '[9*]n1c(S)nc2c(Cl)c(Cl)ccc21'] | [['[3*]OC[8*]', '[4*]C(CO)CO', ['3', '4']], ['[3*]OC[8*]', '[9*]n1c(S)nc2c(Cl)c(Cl)ccc21', ['8', '9']]] |
COC(=O)C(C)NC(=O)Cn1nc(-c2cccc(OC)c2)ccc1=O | {
"ESOL (logS)": -6.2690589999999995,
"LogP": 0.5965999999999994,
"Molecular Weight": 345.3550000000001,
"QED": 0.7697027468228073
} | C17H19N3O5 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=C(Nc1nncs1)C1CCCC(C(F)(F)F)C1 | {
"ESOL (logS)": -4.514118400000001,
"LogP": 2.845300000000001,
"Molecular Weight": 279.287,
"QED": 0.9052956123994066
} | C10H12F3N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nncs1', '[15*]C1CCCC([15*])C1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCCC([15*])C1', ['6', '15']], ['[8*]C(F)(F)F', '[15*]C1CCCC([15*])C1', ['8', '15']]] |
COCc1nc2c(C(=O)Nc3ccccc3OC)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1 | {
"ESOL (logS)": -10.884477200000003,
"LogP": 5.241300000000003,
"Molecular Weight": 498.4610000000001,
"QED": 0.32322056120888365
} | C25H21F3N4O4 | ['[3*]OC', '[4*]C[8*]', '[14*]c1nc2c([16*])cc([16*])cc2[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cc([16*])cc2[nH]1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2c... |
Oc1ccc(-c2nnc(SCc3ccccc3)o2)cc1O | {
"ESOL (logS)": -6.301364800000002,
"LogP": 3.4401000000000015,
"Molecular Weight": 300.33900000000006,
"QED": 0.5673412998988163
} | C15H12N2O3S | ['[16*]c1ccc(O)c(O)c1', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(O)c(O)c1', ['14', '16']]] |
Cc1nc2cc(CCOC(=O)C(C)N)ccc2n1C | {
"ESOL (logS)": -4.8524256,
"LogP": 1.3146199999999997,
"Molecular Weight": 261.325,
"QED": 0.8425129654330795
} | C14H19N3O2 | ['[16*]c1ccc2c(c1)nc(C)n2C', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C(=O)C(C)N'] | [['[1*]C(=O)C(C)N', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[16*]c1ccc2c(c1)nc(C)n2C', ['8', '16']]] |
CCN(Cc1ccccc1)C(=O)CNC(=O)c1cccc(OC)c1O | {
"ESOL (logS)": -8.119807999999999,
"LogP": 2.179300000000001,
"Molecular Weight": 342.39500000000004,
"QED": 0.8082854871815652
} | C19H22N2O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1O', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1O', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1O... |
CCCCCCCn1cnc2c3c(c4ccccc4c21)OC(C)(C)CC3 | {
"ESOL (logS)": -10.201142200000003,
"LogP": 6.263500000000006,
"Molecular Weight": 350.5060000000002,
"QED": 0.4903153414188898
} | C23H30N2O | ['[8*]CCCCCCC', '[9*]n1cnc2c3c(c4ccccc4c21)OC(C)(C)CC3'] | [['[8*]CCCCCCC', '[9*]n1cnc2c3c(c4ccccc4c21)OC(C)(C)CC3', ['8', '9']]] |
COc1ccc(C(O)(CCN2CCOCC2)c2ccccc2)cc1 | {
"ESOL (logS)": -7.6516708,
"LogP": 2.6534000000000013,
"Molecular Weight": 327.4239999999999,
"QED": 0.885606656113628
} | C20H25NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CCC([8*])([8*])O', '[5*]N1CCOCC1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC([8*])([8*])O', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CCC([8*])([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CCC([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(CSc2ncn[nH]2)c(OC)cc1Br | {
"ESOL (logS)": -7.0036044,
"LogP": 2.8767000000000005,
"Molecular Weight": 330.207,
"QED": 0.8544720203554013
} | C11H12BrN3O2S | ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ncn[nH]1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cc([16*])c(Br)cc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncn[nH]1', ['11', '14']]] |
O=C(NCCCN1CCCC1=O)NC1CCCCC1 | {
"ESOL (logS)": -5.9611165999999995,
"LogP": 1.6307999999999991,
"Molecular Weight": 267.373,
"QED": 0.7437454240972963
} | C14H25N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1CCCC1=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]CCC[8*]', '[10*]N1CCCC1=O', ['8', '10']]] |
COc1cc(-c2noc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC | {
"ESOL (logS)": -9.102799600000003,
"LogP": 3.1742000000000017,
"Molecular Weight": 442.4280000000002,
"QED": 0.3981024111504743
} | C21H22N4O7 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N1CCOCC1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[14*]c1noc([14*])n1', '[16*]c1cc([16*])c([16*])c([16*])c1',... |
Fc1ccc(C(F)(F)F)c(Cn2cnnc2-c2cccc(Cl)c2Cl)c1 | {
"ESOL (logS)": -7.719638400000001,
"LogP": 5.458100000000002,
"Molecular Weight": 390.16700000000014,
"QED": 0.5565654101934104
} | C16H9Cl2F4N3 | ['[16*]c1ccc(F)cc1[16*]', '[8*]C(F)(F)F', '[8*]C[8*]', '[9*]n1cnnc1[14*]', '[16*]c1cccc(Cl)c1Cl'] | [['[8*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)cc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1[16*]', ['8', '16']], ['[9*]n1cnnc1[14*]', '[16*]c1cccc(Cl)c1Cl', ['14', '16']]] |
NS(=O)(=O)c1ccccc1CNC(=O)C1CCCCO1 | {
"ESOL (logS)": -4.581015799999999,
"LogP": 0.5192999999999997,
"Molecular Weight": 298.36400000000003,
"QED": 0.8462242886735829
} | C13H18N2O4S | ['[16*]c1ccccc1S(N)(=O)=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCCO1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1S(N)(=O)=O', ['8', '16']]] |
C[C@@H]1CCC/C=C/CCC(=O)C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1 | {
"ESOL (logS)": -4.472064200000003,
"LogP": 4.124400000000003,
"Molecular Weight": 402.5310000000001,
"QED": 0.47022724355586953
} | C24H34O5 | ['C[C@@H]1CCC/C=C/CCC(=O)C[C@@H](O)C/C=C\\C=C\\[C@@H](O)C/C=C/C=C\\C(=O)O1'] | [] |
COc1cccc(C(=O)Nc2ccc(N3CCCC3)nc2C)c1F | {
"ESOL (logS)": -6.6479636000000015,
"LogP": 3.390220000000002,
"Molecular Weight": 329.375,
"QED": 0.9340490345507979
} | C18H20FN3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])c(C)n1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[5*]N1CCCC1', '[14*]c1ccc([16*])c(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])c(C)n1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']]] |
[N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -3.2881468,
"LogP": -0.008599999999999941,
"Molecular Weight": 326.704,
"QED": 0.30810891648944305
} | C10H11ClN8O3 | ['[8*]CN=[N+]=[N-]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c(N)nc(Cl)nc21'] | [['[8*]CN=[N+]=[N-]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)nc(Cl)nc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
COc1cccc(NC(=O)CNC(=O)c2ccc(C)cc2)c1 | {
"ESOL (logS)": -6.554156000000001,
"LogP": 2.3721200000000007,
"Molecular Weight": 298.342,
"QED": 0.8902473700173014
} | C17H18N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
O=C(NCCc1cn(-c2ccccc2)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -8.560445200000002,
"LogP": 4.277400000000003,
"Molecular Weight": 428.33600000000007,
"QED": 0.6176492073106556
} | C19H14F6N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16'... |
O=C(CCCC(O)c1ccccc1)NCc1ccncc1 | {
"ESOL (logS)": -8.0920968,
"LogP": 2.601700000000001,
"Molecular Weight": 284.35900000000004,
"QED": 0.8212231574155106
} | C17H20N2O2 | ['[1*]C(=O)CCCC([8*])O', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CCCC([8*])O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCCC([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CC1(CC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)OCCCO1 | {
"ESOL (logS)": -10.211793600000004,
"LogP": 4.565700000000004,
"Molecular Weight": 437.3230000000002,
"QED": 0.5093067706559169
} | C21H22Cl2N2O4 | ['[13*]C1(C)OCCCO1', '[8*]CC(=O)N/N=C/c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[8*]CC(=O)N/N=C/c1ccc([16*])cc1', ['3', '16']], ['[8*]CC(=O)N/N=C/c1ccc([16*])cc1', '[13*]C1(C)OCCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
COc1cc(I)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCCl)n1.[Na+] | {
"ESOL (logS)": -8.5430068,
"LogP": -0.05920000000000014,
"Molecular Weight": 550.6940000000002,
"QED": 0.20943118245776507
} | C14H13ClIN4NaO6S | ['[3*]OC', '[14*]c1cc(I)nc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OS(=O)(=O)[N-][5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCCl', '[Na+]'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[3*]OS(=O)(=O)[N-][5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCl', ['3', '4']], ['[3*]OC', '[14*]c1cc(I)nc([14*])n1', ['3', '14']], ['[3*]OS(=O)(=O)[N-][5*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', ... |
Cn1c(=O)cnn(CCCCN2CCN(c3c(F)cccc3C#N)CC2)c1=O | {
"ESOL (logS)": -6.497635600000001,
"LogP": 0.5551799999999998,
"Molecular Weight": 386.43100000000015,
"QED": 0.674332396157563
} | C19H23FN6O2 | ['[9*]n1ncc(=O)n(C)c1=O', '[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1c(F)cccc1C#N'] | [['[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1c(F)cccc1C#N', ['5', '16']], ['[4*]CCCC[8*]', '[9*]n1ncc(=O)n(C)c1=O', ['8', '9']]] |
Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2C(C)CCC2C)c(C)c1 | {
"ESOL (logS)": -6.950378000000003,
"LogP": 4.8077600000000045,
"Molecular Weight": 353.4660000000002,
"QED": 0.37233467358653455
} | C21H27N3O2 | ['[16*]c1ccc(C)cc1C', '[3*]O[3*]', '[14*]c1nc(C)ccc1/C(=N/O)N1C(C)CCC1C'] | [['[3*]O[3*]', '[14*]c1nc(C)ccc1/C(=N/O)N1C(C)CCC1C', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']]] |
NS(=O)(=O)c1cn(CC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1=O | {
"ESOL (logS)": -5.1572716000000005,
"LogP": 0.04259999999999997,
"Molecular Weight": 352.3280000000001,
"QED": 0.5717689585375743
} | C13H12N4O6S | ['[9*]n1ccc(=O)c(S(N)(=O)=O)c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)c(S(N)(=O)=O)c1', ['8', '9']]] |
CCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCC | {
"ESOL (logS)": -35.14202819999999,
"LogP": 11.44239999999999,
"Molecular Weight": 635.051,
"QED": 0.031183138503879618
} | C40H76NO4+ | ['[7*]=CCCCCCCC', '[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[5*][N+](C)(C)C', '[3*]O[3*]', '[1*]C(=O)CCCCCCCC=[7*]', '[7*]=CCCCCCCC'] | [['[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[4*]CC([4*])C[4*]', '[5*][N+](C)(C)C', ['4', '5']], ['[7*]=CCCCCCCC', '[1*]C(=O)CCCCCCCC=[7*]', ['7', '7']], ['[1*]... |
Cc1nn(C)c2ncc(NC(=O)C3CCCN3C(=O)C3CC3)cc12 | {
"ESOL (logS)": -4.7120242,
"LogP": 1.6162199999999993,
"Molecular Weight": 327.3880000000001,
"QED": 0.9287271233333905
} | C17H21N5O2 | ['[16*]c1cnc2c(c1)c(C)nn2C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnc2c(c1)c(C)nn2C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CCCCN(CCCC)CCCNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 | {
"ESOL (logS)": -18.008440600000007,
"LogP": 6.894000000000007,
"Molecular Weight": 524.7130000000002,
"QED": 0.14740129375781078
} | C32H40N6O | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[7*]=Cc1n[nH]c2cc([16*])ccc12'... |
CCCCCCCCCCCCCCCNC(=O)c1ccc2ccccc2c1 | {
"ESOL (logS)": -18.000248800000005,
"LogP": 7.660800000000008,
"Molecular Weight": 381.60400000000004,
"QED": 0.3151473555028636
} | C26H39NO | ['[4*]CCCCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']]] |
COc1ccc(CCNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)cc1OC | {
"ESOL (logS)": -7.2643168000000005,
"LogP": 1.7723999999999998,
"Molecular Weight": 386.4040000000002,
"QED": 0.7350915974846248
} | C20H22N2O6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', '[3*]OC'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[4*]CC[8*]', ... |
Nc1c(C(=O)c2ccccc2)sc2nc3c(c(-c4ccccc4I)c12)CCCC3 | {
"ESOL (logS)": -8.838217000000004,
"LogP": 6.259900000000004,
"Molecular Weight": 510.4000000000002,
"QED": 0.26159500071381747
} | C24H19IN2OS | ['[14*]c1sc2nc3c(c([16*])c2c1N)CCCC3', '[6*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1I'] | [['[6*]C([6*])=O', '[14*]c1sc2nc3c(c([16*])c2c1N)CCCC3', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1sc2nc3c(c([16*])c2c1N)CCCC3', '[16*]c1ccccc1I', ['16', '16']]] |
NC(=O)c1ccc(NC2CNC[C@@H]2c2ccc(OC(F)(F)F)cc2)c2cncnc12 | {
"ESOL (logS)": -7.294548200000001,
"LogP": 2.7948000000000013,
"Molecular Weight": 417.391,
"QED": 0.5901626731223965
} | C20H18F3N5O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])c2ncncc12', '[5*]N[5*]', '[15*]C1CNC[C@@H]1[15*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2ncncc12', ['5', '16']], ['[5*]N[5*]', '[15*]C1CNC[C@@H]1[15*]', ['5', '15']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c2ncncc12', ['6', '16']], ['[15*]C1CNC[C@@H]1[15*]', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
C[NH+](CCC(=O)N[C@H]1CCCc2ccccc21)Cc1cccc(C#N)c1 | {
"ESOL (logS)": -7.535348399999999,
"LogP": 2.15688,
"Molecular Weight": 348.47,
"QED": 0.840432036638437
} | C22H26N3O+ | ['[5*][NH+]([5*])C', '[1*]C(=O)CC[4*]', '[5*]N[C@H]1CCCc2ccccc21', '[4*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)CC[4*]', '[5*]N[C@H]1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
CCOC(=O)N1CCC(NC(=O)c2ccc(C(C)(C)C)cc2OC)CC1 | {
"ESOL (logS)": -6.823656000000002,
"LogP": 3.3434000000000017,
"Molecular Weight": 362.4700000000002,
"QED": 0.8918894674294771
} | C20H30N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)(C)C', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16... |
CCOc1ccc(CCNC(=O)CCSCc2cccc(Cl)c2)cc1OCC | {
"ESOL (logS)": -14.231686000000003,
"LogP": 5.119600000000005,
"Molecular Weight": 421.9900000000001,
"QED": 0.48299834717346113
} | C22H28ClNO3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4',... |
C[C@H](Sc1ccc(F)c(F)c1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 | {
"ESOL (logS)": -6.019695800000001,
"LogP": 2.0909000000000004,
"Molecular Weight": 349.4240000000001,
"QED": 0.7813458347095014
} | C14H17F2NO3S2 | ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', '[16*]c1ccc(F)c(F)c1', '[5*]N([5*])C', '[15*][C@H]1CCS(=O)(=O)C1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[15*][C@H]1CCS(=O)(=O)C1', ['5', '15']], ['[11*]S[11*]', '[16*]c1ccc(F)c(F)c1', ['11', '16']]] |
CC(C)CNC(=O)c1nc2c(O)cccc2s1 | {
"ESOL (logS)": -4.7202536,
"LogP": 2.3877000000000006,
"Molecular Weight": 250.323,
"QED": 0.8788327609740083
} | C12H14N2O2S | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2c(O)cccc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2c(O)cccc2s1', ['6', '14']]] |
CCCOc1ccccc1NC(=O)c1cccc(C(=O)N(C)C)c1 | {
"ESOL (logS)": -8.200240200000001,
"LogP": 3.4295000000000018,
"Molecular Weight": 326.396,
"QED": 0.884563445915686
} | C19H22N2O3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])... |
NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@H]1C[C@@H](C2)[C@H](O)C1 | {
"ESOL (logS)": -4.0125536,
"LogP": 1.8236999999999999,
"Molecular Weight": 355.4230000000001,
"QED": 0.6501167522952974
} | C17H17N5O2S | ['[6*]C(N)=O', '[14*]c1nn2c(c1[16*])N[C@H]1C[C@@H](C2)[C@H](O)C1', '[16*]c1ccc2scnc2c1'] | [['[6*]C(N)=O', '[14*]c1nn2c(c1[16*])N[C@H]1C[C@@H](C2)[C@H](O)C1', ['6', '16']], ['[14*]c1nn2c(c1[16*])N[C@H]1C[C@@H](C2)[C@H](O)C1', '[16*]c1ccc2scnc2c1', ['14', '16']]] |
O=C(Oc1ccccc1C(=O)O)c1cccs1 | {
"ESOL (logS)": -4.9484708,
"LogP": 2.6655000000000006,
"Molecular Weight": 248.259,
"QED": 0.6696113598012478
} | C12H8O4S | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CC(C)CN1C(=O)CSC1c1cccnc1-c1ccc(Br)cc1 | {
"ESOL (logS)": -8.015163800000002,
"LogP": 4.741100000000004,
"Molecular Weight": 391.334,
"QED": 0.7549021073089741
} | C18H19BrN2OS | ['[8*]CC(C)C', '[10*]N1C(=O)CSC1[13*]', '[14*]c1ncccc1[16*]', '[16*]c1ccc(Br)cc1'] | [['[8*]CC(C)C', '[10*]N1C(=O)CSC1[13*]', ['8', '10']], ['[10*]N1C(=O)CSC1[13*]', '[14*]c1ncccc1[16*]', ['13', '16']], ['[14*]c1ncccc1[16*]', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
CCOc1nc(C(C)C)nc(NC2CCCCC2)c1N | {
"ESOL (logS)": -6.899145000000001,
"LogP": 3.325500000000001,
"Molecular Weight": 278.4,
"QED": 0.863965728882542
} | C15H26N4O | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc([14*])c(N)c([14*])n1', '[8*]C(C)C', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c(N)c([14*])n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c(N)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[8*]C(C)C', '[14*]c1nc([14*])c(N)c([14*])n1', ['8', '14']]] |
CC1=NC(c2ccccc2)Cc2ccccc2N1c1ccccc1 | {
"ESOL (logS)": -6.615494200000002,
"LogP": 5.540500000000004,
"Molecular Weight": 312.416,
"QED": 0.6062960283527943
} | C22H20N2 | ['[5*]N1C(C)=NC([13*])Cc2ccccc21', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[5*]N1C(C)=NC([13*])Cc2ccccc21', '[16*]c1ccccc1', ['5', '16']], ['[5*]N1C(C)=NC([13*])Cc2ccccc21', '[16*]c1ccccc1', ['13', '16']]] |
CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)CC2 | {
"ESOL (logS)": -5.627526800000002,
"LogP": 2.8727800000000014,
"Molecular Weight": 347.36700000000013,
"QED": 0.9223199549247005
} | C17H14FNO4S | ['[16*]c1ccc(S(C)(=O)=O)c2c1CC[C@H]2O', '[3*]O[3*]', '[16*]c1cc(F)cc(C#N)c1'] | [['[3*]O[3*]', '[16*]c1ccc(S(C)(=O)=O)c2c1CC[C@H]2O', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(F)cc(C#N)c1', ['3', '16']]] |
Cc1cc(C)n(-c2cc(NCCNC(=O)C3CCCC3)nc(C)n2)n1 | {
"ESOL (logS)": -7.3278632,
"LogP": 2.30586,
"Molecular Weight": 342.4470000000001,
"QED": 0.787046739912144
} | C18H26N6O | ['[9*]n1nc(C)cc1C', '[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[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']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[9*]n1nc(C)cc1C', '[14*]c1cc([14*])nc(C)n1', ['9', '14']]] |
C[C@@H](C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1 | {
"ESOL (logS)": -7.517153200000002,
"LogP": 4.632000000000002,
"Molecular Weight": 343.386,
"QED": 0.5863580109091889
} | C21H17N3O2 | ['[1*]C(=O)[C@@H]([8*])C', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', '[16*]c1ccncc1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '16']], ['[1*]C(=O)[C@@H]([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc2cc([16*])ccc2o1', '[16*]c1ccncc1', ['14', '16']]] |
Brc1ccc(-c2nn3cnnc3s2)cc1 | {
"ESOL (logS)": -3.6406946,
"LogP": 2.6153000000000004,
"Molecular Weight": 281.138,
"QED": 0.6882899532474582
} | C9H5BrN4S | ['[16*]c1ccc(Br)cc1', '[14*]c1nn2cnnc2s1'] | [['[14*]c1nn2cnnc2s1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
Cc1cccc(NC(=O)C2C(=O)N=NN2CCC(C)C)n1 | {
"ESOL (logS)": -6.1680524000000005,
"LogP": 1.9526199999999998,
"Molecular Weight": 289.33900000000006,
"QED": 0.8392302232208381
} | C14H19N5O2 | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1C(=O)N=NN1CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1C(=O)N=NN1CCC(C)C', ['6', '13']]] |
O=S(=O)(c1cccc(C(F)(F)F)c1)n1cnc2ccccc21 | {
"ESOL (logS)": -5.153076800000001,
"LogP": 3.2921000000000014,
"Molecular Weight": 326.29900000000004,
"QED": 0.7259816766794881
} | C14H9F3N2O2S | ['[16*]c1cccc(S(=O)(=O)n2cnc3ccccc32)c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cccc(S(=O)(=O)n2cnc3ccccc32)c1', ['8', '16']]] |
CC(NC(=O)c1cccc2ccccc12)C(=O)N1CCOCC1 | {
"ESOL (logS)": -4.8773348,
"LogP": 1.8169,
"Molecular Weight": 312.3690000000001,
"QED": 0.9402767552043564
} | C18H20N2O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']]] |
CC(C)(C)C1CCCCC1=O | {
"ESOL (logS)": -2.489202600000001,
"LogP": 2.791800000000001,
"Molecular Weight": 154.253,
"QED": 0.5240638324555035
} | C10H18O | ['[8*]C(C)(C)C', '[15*]C1CCCCC1=O'] | [['[8*]C(C)(C)C', '[15*]C1CCCCC1=O', ['8', '15']]] |
CCC(=O)NCC(=O)NCCc1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -7.268100799999999,
"LogP": 2.1783,
"Molecular Weight": 303.18899999999996,
"QED": 0.8460238348359694
} | C13H16Cl2N2O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C(=O)CC', '[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']], ['[4*]CC[8*]', '[16*]c1cc(Cl)cc(Cl)c1', ['8', '16']]] |
Cc1noc(C)c1COC(=O)CCc1c(C)nc2ncnn2c1C | {
"ESOL (logS)": -6.3278794000000005,
"LogP": 2.02198,
"Molecular Weight": 329.36,
"QED": 0.6607053323025459
} | C16H19N5O3 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2ncnn2c1C'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2ncnn2c1C', ['8', '16']]] |
CCOC(=O)[C@]12CCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)NCCc1ccccc1OC)C2 | {
"ESOL (logS)": -15.335888200000003,
"LogP": 4.469700000000003,
"Molecular Weight": 578.7060000000002,
"QED": 0.350010386313763
} | C33H42N2O7 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCCC=C12', '[8*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', ... |
COc1ccc(N2Cc3nc(N4CCC(C)CC4)ncc3C2=O)cc1 | {
"ESOL (logS)": -5.643745200000001,
"LogP": 2.8819000000000017,
"Molecular Weight": 338.411,
"QED": 0.8611593675679527
} | C19H22N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1Cc2nc([14*])ncc2C1=O', '[5*]N1CCC(C)CC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC(C)CC1', '[10*]N1Cc2nc([14*])ncc2C1=O', ['5', '14']], ['[10*]N1Cc2nc([14*])ncc2C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCOP(=O)(Cc1ccc(-c2nc3ccccc3s2)s1)OCC | {
"ESOL (logS)": -10.550345400000005,
"LogP": 5.790900000000004,
"Molecular Weight": 367.43200000000013,
"QED": 0.4959021587879951
} | C16H18NO3PS2 | ['[4*]CC', '[3*]OP(=O)(C[8*])O[3*]', '[14*]c1ccc([14*])s1', '[14*]c1nc2ccccc2s1', '[4*]CC'] | [['[3*]OP(=O)(C[8*])O[3*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(C[8*])O[3*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(C[8*])O[3*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[14*]c1ccc([14*])s1', '[14*]c1nc2ccccc2s1', ['14', '14']]] |
CNC(=O)c1cccc(NCC(=O)Nc2cccc(C)c2C)c1C | {
"ESOL (logS)": -7.065452200000002,
"LogP": 3.0220600000000015,
"Molecular Weight": 325.4120000000001,
"QED": 0.7912201785378923
} | C19H23N3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C)c1C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']]] |
CN(C)C(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1 | {
"ESOL (logS)": -7.824343400000004,
"LogP": 3.237800000000002,
"Molecular Weight": 436.53700000000026,
"QED": 0.6601651158992141
} | C23H24N4O3S | ['[5*]N(C)C', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc([14*])c2c(n1)CCCS2(=O)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c(n1)CCCS2(=O)=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc([14*])c2c(n1)CCCS2(=O)=O', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)N1CCC(NC(=O)NCCC(C)C)CC1 | {
"ESOL (logS)": -4.965082399999999,
"LogP": 1.3425999999999993,
"Molecular Weight": 255.36199999999997,
"QED": 0.796133919737127
} | C13H25N3O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
Cc1cc(C)c(CSc2nnc(C)c(=O)n2N)cc1C | {
"ESOL (logS)": -4.5816208,
"LogP": 1.8780799999999997,
"Molecular Weight": 290.39200000000005,
"QED": 0.6898692079978412
} | C14H18N4OS | ['[16*]c1cc(C)c(C)cc1C', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc(C)c(=O)n1N'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cc(C)c(C)cc1C', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)c(=O)n1N', ['11', '14']]] |
CN(C(=O)c1ccncc1)c1ccc(Oc2ccccn2)cc1 | {
"ESOL (logS)": -6.662754400000001,
"LogP": 3.5455000000000023,
"Molecular Weight": 305.337,
"QED": 0.7394745894577707
} | C18H15N3O2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccncc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
COCCOc1cccc(CNC(=O)c2ccc(O)c(Cl)c2)c1 | {
"ESOL (logS)": -8.5963834,
"LogP": 3.000800000000001,
"Molecular Weight": 335.78700000000003,
"QED": 0.7632283970748296
} | C17H18ClNO4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16'... |
CCOP1(=O)OC(C)=c2sc(C(C#N)P(=O)(OCC)OCC)cc2=C1C#N | {
"ESOL (logS)": -10.101318600000003,
"LogP": 3.5985600000000026,
"Molecular Weight": 430.35900000000026,
"QED": 0.5741759472971116
} | C16H20N2O6P2S | ['[4*]CC', '[3*]OP1(=O)OC(C)=c2sc([14*])cc2=C1C#N', '[3*]OP(=O)(O[3*])C([8*])C#N', '[4*]CC', '[4*]CC'] | [['[3*]OP1(=O)OC(C)=c2sc([14*])cc2=C1C#N', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C([8*])C#N', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C([8*])C#N', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C([8*])C#N', '[3*]OP1(=O)OC(C)=c2sc([14*])cc2=C1C#N', ['8', '14']]] |
CC1(C)C=C(c2cccc[n+]2[O-])c2cc(Cl)c(Cl)cc2C1=O | {
"ESOL (logS)": -5.2170824000000025,
"LogP": 4.281000000000003,
"Molecular Weight": 334.20200000000006,
"QED": 0.5770307087084396
} | C17H13Cl2NO2 | ['CC1(C)C=C(c2cccc[n+]2[O-])c2cc(Cl)c(Cl)cc2C1=O'] | [] |
O=C(Cc1ccc(O)cc1)N1CCOC(c2ccc(Cl)cc2)C1 | {
"ESOL (logS)": -5.861719800000001,
"LogP": 3.188200000000002,
"Molecular Weight": 331.799,
"QED": 0.939357211520185
} | C18H18ClNO3 | ['[1*]C(=O)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N1CCOC([13*])C1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
COc1cccc(-c2nc(CN3CCN(Cc4ccccc4)CC3)co2)c1 | {
"ESOL (logS)": -8.514298200000002,
"LogP": 3.668000000000003,
"Molecular Weight": 363.46100000000007,
"QED": 0.6684140100426189
} | C22H25N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1coc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1ccc2c(c1)C=CC1(CCc3c(nnn3-c3ccccc3)C1)O2 | {
"ESOL (logS)": -4.820981200000001,
"LogP": 3.9090200000000026,
"Molecular Weight": 329.403,
"QED": 0.6794417721021456
} | C21H19N3O | ['[9*]n1nnc2c1CCC1(C=Cc3cc(C)ccc3O1)C2', '[16*]c1ccccc1'] | [['[9*]n1nnc2c1CCC1(C=Cc3cc(C)ccc3O1)C2', '[16*]c1ccccc1', ['9', '16']]] |
CCOP(=O)(OCC)C(CCc1c[nH]c2cc(C(F)(F)F)ccc12)P(=O)(OCC)OCC | {
"ESOL (logS)": -16.490186600000005,
"LogP": 6.977600000000006,
"Molecular Weight": 499.4030000000002,
"QED": 0.2994438734485923
} | C20H30F3NO6P2 | ['[4*]CC', '[3*]OP(=O)(O[3*])C(CC[8*])P(=O)(O[3*])O[3*]', '[4*]CC', '[16*]c1ccc2c([16*])c[nH]c2c1', '[8*]C(F)(F)F', '[4*]CC', '[4*]CC'] | [['[3*]OP(=O)(O[3*])C(CC[8*])P(=O)(O[3*])O[3*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C(CC[8*])P(=O)(O[3*])O[3*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C(CC[8*])P(=O)(O[3*])O[3*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C(CC[8*])P(=O)(O[3*])O[3*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C(CC[8*])P(=O)(O... |
Cc1ccc(NC(=O)C(C)NC(=O)c2ccccc2)cc1C | {
"ESOL (logS)": -6.3015712000000015,
"LogP": 3.0604400000000016,
"Molecular Weight": 296.37000000000006,
"QED": 0.9107068041745918
} | C18H20N2O2 | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CCc2ccccc21 | {
"ESOL (logS)": -6.693887600000002,
"LogP": 4.178100000000003,
"Molecular Weight": 365.4330000000001,
"QED": 0.6044870983273285
} | C21H23N3O3 | ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N1CCCCCC1', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[5*]N1CCCCCC1', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['6', '16']]] |
CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2C(F)(F)F)(c2ccccn2)CC1 | {
"ESOL (logS)": -9.8714738,
"LogP": 3.6038000000000023,
"Molecular Weight": 469.5290000000001,
"QED": 0.6721349790120504
} | C22H26F3N3O3S | ['[12*]S(=O)(=O)CCC', '[5*]N1CCC([15*])([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])([15*])CC1', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])([15*])CC1', ['8', '15']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[1... |
COc1ccc(C(O)CNc2ccccn2)cc1OC | {
"ESOL (logS)": -6.932693,
"LogP": 2.2443,
"Molecular Weight": 274.32000000000005,
"QED": 0.8455294307794502
} | C15H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC([8*])O', '[5*]N[5*]', '[14*]c1ccccn1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(Nc1ccc(F)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1ncccc1Cl | {
"ESOL (logS)": -8.1544278,
"LogP": 1.4605999999999988,
"Molecular Weight": 484.87900000000013,
"QED": 0.3998563221860708
} | C21H18ClFN8O3 | ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', '[14*]c1ccc(F)cn1', '[5*]N1CC(O)C1', '[3*]O[3*]', '[9*]n1ncc2c([14*])ncnc21', '[14*]c1ncccc1Cl'] | [['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1ncc2c([14*])ncnc21', ['3', '14']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N1CC(O)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(F)cn1', ['5', '14']], ['[9*]n1ncc2c([14*])ncnc21', '[14*]c1ncc... |
FC(F)(F)c1ccc(-c2nc(Cn3ccnc3-c3ccccc3)co2)cc1 | {
"ESOL (logS)": -8.147431200000003,
"LogP": 5.272200000000004,
"Molecular Weight": 369.34600000000006,
"QED": 0.49204535002487143
} | C20H14F3N3O | ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[14*]c1coc([14*])n1', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1coc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
N=C(N)NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1 | {
"ESOL (logS)": -8.227953300000003,
"LogP": 2.34417,
"Molecular Weight": 547.6010000000005,
"QED": 0.17820756066309462
} | C25H25N9O4S | ['[5*]NC(=N)N', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])c2ncccc2n1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]NC(=N)N', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])c2ncccc2n1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '1... |
CCNC(=O)C(C)NC(=O)c1ccc(-c2ccccc2F)o1 | {
"ESOL (logS)": -6.571053200000001,
"LogP": 2.3401000000000005,
"Molecular Weight": 304.321,
"QED": 0.890372891272696
} | C16H17FN2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccccc1F', ['14', '16']]] |
O=C(CSc1nnnn1C1CCCCC1)NCc1ccco1 | {
"ESOL (logS)": -7.1179912,
"LogP": 2.1798,
"Molecular Weight": 321.406,
"QED": 0.8207840185606468
} | C14H19N5O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
Cc1ccc(-c2c(Cc3c(O)ccc4cc(Br)ccc34)c(=O)on2C)cc1 | {
"ESOL (logS)": -7.615089400000003,
"LogP": 5.165820000000004,
"Molecular Weight": 424.29400000000015,
"QED": 0.4941060901671848
} | C22H18BrNO3 | ['[16*]c1ccc(C)cc1', '[14*]c1c([16*])c(=O)on1C', '[8*]C[8*]', '[16*]c1c(O)ccc2cc(Br)ccc12'] | [['[8*]C[8*]', '[14*]c1c([16*])c(=O)on1C', ['8', '16']], ['[8*]C[8*]', '[16*]c1c(O)ccc2cc(Br)ccc12', ['8', '16']], ['[14*]c1c([16*])c(=O)on1C', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CCc1noc(CC)c1CC(=O)N(C)CC(=O)N(C)C | {
"ESOL (logS)": -6.3201621999999995,
"LogP": 0.8885000000000001,
"Molecular Weight": 281.356,
"QED": 0.7763769640089232
} | C14H23N3O3 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']]] |
CC1CN(C(=O)c2ccc(C(N)=O)cc2)CC(C)O1 | {
"ESOL (logS)": -3.3343027999999997,
"LogP": 1.0349,
"Molecular Weight": 262.30899999999997,
"QED": 0.8649786179909005
} | C14H18N2O3 | ['[5*]N1CC(C)OC(C)C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(=O)Nc1c(C(=O)Nc2ccc(Br)cn2)cnn1-c1ccccc1 | {
"ESOL (logS)": -6.860978200000002,
"LogP": 3.2405000000000017,
"Molecular Weight": 400.23600000000005,
"QED": 0.703940580924606
} | C17H14BrN5O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(Br)cn1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ncc([16*])c1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc(Br)cn1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CCC(=O)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -6.386388800000001,
"LogP": 0.664600000000001,
"Molecular Weight": 325.4340000000001,
"QED": 0.8342943581621672
} | C15H23N3O3S | ['[1*]C(=O)CC', '[5*]N[5*]', '[4*]CCS([12*])(=O)=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]CCS([12*])(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
CCc1cc(N)c2onc(CC(=O)NCCC(C)C)c2c1 | {
"ESOL (logS)": -7.3647858,
"LogP": 2.677200000000001,
"Molecular Weight": 289.379,
"QED": 0.801059446317556
} | C16H23N3O2 | ['[8*]CC', '[14*]c1noc2c(N)cc([16*])cc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1noc2c(N)cc([16*])cc12', ['8', '14']], ['[8*]CC', '[14*]c1noc2c(N)cc([16*])cc12', ['8', '16']]] |
Cc1cc(C(=O)[O-])ccc1NC(=O)C[NH2+]CC(F)(F)F | {
"ESOL (logS)": -4.6458078,
"LogP": -0.5772799999999998,
"Molecular Weight": 290.24099999999993,
"QED": 0.7607171356107818
} | C12H13F3N2O3 | ['[16*]c1ccc([16*])c(C)c1', '[6*]C(=O)[O-]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*][NH2+][5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*][NH2+][5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[6*]C(=O)[O-]', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
O=C(Oc1ccc2c(=O)c3ccccc3oc2c1)[C@@H]1CCCN1 | {
"ESOL (logS)": -4.482058200000001,
"LogP": 2.6036,
"Molecular Weight": 309.3210000000001,
"QED": 0.44755183842059787
} | C18H15NO4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc2c(=O)c3ccccc3oc2c1', '[13*][C@@H]1CCCN1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2c(=O)c3ccccc3oc2c1', ['3', '16']], ['[1*]C([6*])=O', '[13*][C@@H]1CCCN1', ['6', '13']]] |
COc1cc(C)cc(C)c1-c1cnn(C)c(=O)c1CC#N | {
"ESOL (logS)": -4.834108799999999,
"LogP": 2.13882,
"Molecular Weight": 283.331,
"QED": 0.8651192718704579
} | C16H17N3O2 | ['[3*]OC', '[16*]c1cc(C)cc(C)c1[16*]', '[16*]c1cnn(C)c(=O)c1[16*]', '[8*]CC#N'] | [['[3*]OC', '[16*]c1cc(C)cc(C)c1[16*]', ['3', '16']], ['[8*]CC#N', '[16*]c1cnn(C)c(=O)c1[16*]', ['8', '16']], ['[16*]c1cc(C)cc(C)c1[16*]', '[16*]c1cnn(C)c(=O)c1[16*]', ['16', '16']]] |
Cc1ccc(NCc2cccc(C(N)=O)c2)c(Br)c1 | {
"ESOL (logS)": -6.70022,
"LogP": 3.4685200000000007,
"Molecular Weight": 319.202,
"QED": 0.9064970853662742
} | C15H15BrN2O | ['[16*]c1ccc(C)cc1Br', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Br', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cc(C(=O)NCC(=O)NCC(=O)NC(C)C)n(C)n1 | {
"ESOL (logS)": -5.015572199999999,
"LogP": -0.9008799999999992,
"Molecular Weight": 295.343,
"QED": 0.632165615193533
} | C13H21N5O3 | ['[14*]c1cc(C)nn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[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*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)nn1C', ['6', '14']]] |
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