smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC1CCC(CNS(=O)(=O)Cc2ccccc2)CC1 | {
"ESOL (logS)": -6.934159200000002,
"LogP": 2.9323000000000015,
"Molecular Weight": 281.42100000000005,
"QED": 0.901693885567375
} | C15H23NO2S | ['[15*]C1CCC(C)CC1', '[4*]C[8*]', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[15*]C1CCC(C)CC1', ['8', '15']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
CN(CC(=O)Nc1sccc1C#N)c1ccccc1 | {
"ESOL (logS)": -5.849987400000001,
"LogP": 2.694680000000001,
"Molecular Weight": 271.345,
"QED": 0.9298082677993522
} | C14H13N3OS | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1sccc1C#N', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1sccc1C#N', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']]] |
Nc1ncccc1C1NCCc2cc(F)cc(F)c21 | {
"ESOL (logS)": -3.241478,
"LogP": 2.1771000000000003,
"Molecular Weight": 261.2749999999999,
"QED": 0.8268900207033838
} | C14H13F2N3 | ['Nc1ncccc1C1NCCc2cc(F)cc(F)c21'] | [] |
O=C(O)c1ccccc1Cc1ccc(F)c2ccccc12 | {
"ESOL (logS)": -6.354624600000002,
"LogP": 4.267900000000003,
"Molecular Weight": 280.298,
"QED": 0.7776407017218465
} | C18H13FO2 | ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[16*]c1ccc(F)c2ccccc12'] | [['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(F)c2ccccc12', ['8', '16']]] |
CCN(CC)C(=O)N[C@@]1([C@H](C)O)[C@@H](N)[C@H](Nc2cccc(C(F)(F)F)c2)[C@](O)(CO)[C@]1(C)O | {
"ESOL (logS)": -7.360260400000001,
"LogP": 0.4722000000000007,
"Molecular Weight": 478.51200000000017,
"QED": 0.30098141236697346
} | C21H33F3N4O5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@H]1[C@H](N)C([15*])([15*])[C@@](C)(O)[C@]1([15*])O', '[8*][C@H](C)O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[15*][C@H]1[C@H](N)C([15*])([15*])[C@@](C)(O)[C@]1([15*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]... |
COc1ccc2c(O[C@@H]3C[C@@H](C(=O)Nc4cccc(C(=O)NS(=O)(=O)c5ccccc5)c4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1 | {
"ESOL (logS)": -16.687041000000004,
"LogP": 6.955500000000007,
"Molecular Weight": 835.9799999999998,
"QED": 0.1259011867068613
} | C45H49N5O9S | ['[3*]OC', '[14*]c1cc([16*])c2ccc([16*])cc2n1', '[3*]O[3*]', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[5*... |
Nc1ncnc2c1ncn2[C@@H]1C/C(=C\F)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -1.5194926,
"LogP": -0.07150000000000001,
"Molecular Weight": 265.248,
"QED": 0.6653443999321019
} | C11H12FN5O2 | ['[9*]n1cnc2c(N)ncnc21', '[15*][C@@H]1C/C(=C\\F)[C@@H](O)[C@H]1O'] | [['[9*]n1cnc2c(N)ncnc21', '[15*][C@@H]1C/C(=C\\F)[C@@H](O)[C@H]1O', ['9', '15']]] |
O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2cccc(Cl)c2)n(-c2ccccc2)n1 | {
"ESOL (logS)": -13.036006600000006,
"LogP": 6.793900000000006,
"Molecular Weight": 579.0080000000003,
"QED": 0.19818350501210796
} | C33H23ClN2O6 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1cc(=O)c2c(O)cc([16*])cc2o1', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1nc([14*])cc1[14*]', '[16*]c1cccc(Cl)c1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2c(O)cc([16*])cc2o1', ['3', '16']], ['[4*]C[8*]', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1c... |
COc1ccc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)cc1C | {
"ESOL (logS)": -6.052071600000001,
"LogP": 3.0147400000000015,
"Molecular Weight": 401.41700000000014,
"QED": 0.67467698808523
} | C20H21F2N5O2 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[1*]C([6*])=O', '[5*]N1CC([15*])CC(F)(F)C1', '[14*]c1cc(C)nc2ncnn12'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])CC(F)(F)C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[14*]c1cc(C)nc2ncnn12', '[5*]N1CC([15*])CC(F)(F)C1', ['14', '15']]] |
C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2cc(C)cc(C)c2)n(C)c1=O | {
"ESOL (logS)": -5.2757536,
"LogP": 2.24134,
"Molecular Weight": 365.43700000000007,
"QED": 0.6679498845065749
} | C20H23N5O2 | ['[8*]CC(=C)C', '[5*]N1CCn2c1nc1c2c(=O)n([9*])c(=O)n1C', '[16*]c1cc(C)cc(C)c1'] | [['[5*]N1CCn2c1nc1c2c(=O)n([9*])c(=O)n1C', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[8*]CC(=C)C', '[5*]N1CCn2c1nc1c2c(=O)n([9*])c(=O)n1C', ['8', '9']]] |
c1ccc2c(c1)CCc1cccc3c1[C@H]2CN1CCC2(C[C@@H]31)OCCO2 | {
"ESOL (logS)": -4.1969806000000025,
"LogP": 3.8107000000000033,
"Molecular Weight": 347.45800000000014,
"QED": 0.7232783088738015
} | C23H25NO2 | ['c1ccc2c(c1)CCc1cccc3c1[C@H]2CN1CCC2(C[C@@H]31)OCCO2'] | [] |
C[C@@H](C#N)N(C)Cc1cc(F)cc(Br)c1 | {
"ESOL (logS)": -5.456235000000001,
"LogP": 2.932080000000002,
"Molecular Weight": 271.133,
"QED": 0.844708450689943
} | C11H12BrFN2 | ['[4*][C@@H](C)C#N', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cc(F)cc(Br)c1'] | [['[4*][C@@H](C)C#N', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(F)cc(Br)c1', ['8', '16']]] |
O=C(CCCc1ccccn1)c1ccccc1 | {
"ESOL (logS)": -6.875740200000001,
"LogP": 3.287200000000002,
"Molecular Weight": 225.29100000000003,
"QED": 0.7307580928591775
} | C15H15NO | ['[6*]C(=O)CCC[8*]', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[6*]C(=O)CCC[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)CCC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
c1ccc(NCCN2CCOC3CCCCC32)cc1 | {
"ESOL (logS)": -5.877759200000001,
"LogP": 2.741900000000001,
"Molecular Weight": 260.381,
"QED": 0.9006327164340311
} | C16H24N2O | ['[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOC2CCCCC21'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOC2CCCCC21', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CC(C)(CCO)Oc1ccc(Cl)cc1NC(=O)c1csc2cncnc12 | {
"ESOL (logS)": -8.787840000000003,
"LogP": 4.136800000000003,
"Molecular Weight": 391.8800000000001,
"QED": 0.6593331821508184
} | C18H18ClN3O3S | ['[4*]C(C)(C)CCO', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1csc2cncnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)CCO', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1csc2cncnc12', ['6', '16']]] |
Cc1ncsc1C[S+]([O-])C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -8.200925400000003,
"LogP": 4.4898200000000035,
"Molecular Weight": 327.47400000000005,
"QED": 0.6473325460336109
} | C18H17NOS2 | ['[14*]c1scnc1C', '[8*]C[S+]([O-])C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]C[S+]([O-])C([8*])[8*]', '[14*]c1scnc1C', ['8', '14']], ['[8*]C[S+]([O-])C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[S+]([O-])C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C)cc(CNCCc2nc(-c3ccco3)n[nH]2)c1 | {
"ESOL (logS)": -7.620238,
"LogP": 3.013840000000001,
"Molecular Weight": 296.37399999999997,
"QED": 0.686193403591688
} | C17H20N4O | ['[16*]c1cc(C)cc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc(C)cc(C)c1', ['8', '16']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
NS(=O)(=O)c1ccc(OC(F)(F)F)c(Br)c1 | {
"ESOL (logS)": -4.2974461999999995,
"LogP": 1.9950999999999999,
"Molecular Weight": 320.0859999999999,
"QED": 0.9059676900849307
} | C7H5BrF3NO3S | ['[16*]c1ccc(S(N)(=O)=O)cc1Br', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc(S(N)(=O)=O)cc1Br', ['3', '16']]] |
O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1 | {
"ESOL (logS)": -11.614595600000003,
"LogP": 5.854600000000004,
"Molecular Weight": 564.5480000000002,
"QED": 0.19250503279592132
} | C32H22F2N4O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1c[nH]c2ccc(O)cc12', '[14*]c1nc2ccc([16*])cc2nc1[14*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['6', '16']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1c[nH]c2ccc(O)cc12', ['8', '16']], ['[14*]c1nc2ccc([16*])cc2nc1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1nc2c... |
CCS(=O)(=O)N1CCN(C(=O)c2ccc(C)s2)CC1 | {
"ESOL (logS)": -4.4043428,
"LogP": 1.16402,
"Molecular Weight": 302.42100000000005,
"QED": 0.8418092428516096
} | C12H18N2O3S2 | ['[12*]S(=O)(=O)CC', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']]] |
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(F)ccc2C)c1C | {
"ESOL (logS)": -7.230030400000001,
"LogP": 3.077160000000002,
"Molecular Weight": 346.35800000000006,
"QED": 0.6431669340359254
} | C18H19FN2O4 | ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(F)ccc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']]] |
Cc1cc(F)ccc1NC(=O)CCn1nc(C)c(S(=O)(=O)N2CCCCC2)c1C | {
"ESOL (logS)": -8.488703000000001,
"LogP": 3.1508600000000015,
"Molecular Weight": 422.5260000000003,
"QED": 0.7750818855383035
} | C20H27FN4O3S | ['[16*]c1ccc(F)cc1C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1nc(C)c(S([12*])(=O)=O)c1C', '[5*]N1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[9*]n1nc(C)c(S([12*])(=O)=O)c1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1C', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1nc(C)c(S([12*])(=O)=O)c1C', ['8', '9']]] |
Cc1nn(C)c(=O)c(C(=O)Nc2cccc(Cl)c2)c1C | {
"ESOL (logS)": -4.2495648,
"LogP": 2.3028399999999998,
"Molecular Weight": 291.73800000000006,
"QED": 0.9232318515371859
} | C14H14ClN3O2 | ['[16*]c1c(C)c(C)nn(C)c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)c(C)nn(C)c1=O', ['6', '16']]] |
COc1cccc(NC(=O)NCCC(O)C(C)(C)C)c1OC | {
"ESOL (logS)": -7.394554800000001,
"LogP": 2.6224000000000007,
"Molecular Weight": 310.39400000000006,
"QED": 0.7543718287494325
} | C16H26N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC(O)C(C)(C)C', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]CCC(O)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']]] |
O=C1CS/C(=N\NC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)N1 | {
"ESOL (logS)": -6.0665432,
"LogP": 3.246900000000001,
"Molecular Weight": 401.4510000000001,
"QED": 0.45900615086171265
} | C21H15N5O2S | ['[6*]C(=O)N/N=C1/NC(=O)CS1', '[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', '[16*]c1ccccc1'] | [['[6*]C(=O)N/N=C1/NC(=O)CS1', '[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', ['6', '14']], ['[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(F)cc21 | {
"ESOL (logS)": -5.349843800000001,
"LogP": 3.317700000000002,
"Molecular Weight": 334.144,
"QED": 0.7904209905197118
} | C15H9BrFNO2 | ['[8*]CN1C(=O)C(=O)c2cc(F)ccc21', '[16*]c1ccc(Br)cc1'] | [['[8*]CN1C(=O)C(=O)c2cc(F)ccc21', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
O=C(Nc1cc(C(=O)N2C[C@H](O)[C@@H](O)[C@@H]2CO)nn1-c1ccccc1)c1cc(-c2ccccn2)c(F)cc1Cl | {
"ESOL (logS)": -8.496252400000001,
"LogP": 2.5176000000000007,
"Molecular Weight": 551.9620000000001,
"QED": 0.2884627013711034
} | C27H23ClFN5O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', '[1*]C([6*])=O', '[5*]N1C[C@H](O)[C@@H](O)[C@@H]1[13*]', '[8*]CO', '[16*]c1ccccc1', '[16*]c1cc([16*])c(Cl)cc1F', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@H](O)[C@@H](O)[C@@H]1[13*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1F', ['6', '16']], ['[8*]CO', '[5*]N1C[C@H](O)[C... |
CCCC(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1 | {
"ESOL (logS)": -8.252128,
"LogP": 3.6433000000000026,
"Molecular Weight": 302.395,
"QED": 0.7654185391154457
} | C17H18O3S | ['[6*]C(=O)CCC', '[8*]CS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[6*]C(=O)CCC', '[8*]CS(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[8*]CS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1', ['8', '16']]] |
COCC1COS(=O)(=O)NC1(C)C | {
"ESOL (logS)": -2.2195413999999998,
"LogP": -0.10780000000000012,
"Molecular Weight": 209.267,
"QED": 0.6890283041672601
} | C7H15NO4S | ['[3*]OC', '[4*]C[8*]', '[15*]C1COS(=O)(=O)NC1(C)C'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[15*]C1COS(=O)(=O)NC1(C)C', ['8', '15']]] |
CC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1 | {
"ESOL (logS)": -5.236001400000002,
"LogP": 3.5443000000000024,
"Molecular Weight": 303.40200000000004,
"QED": 0.8391900444345701
} | C18H25NO3 | ['[6*]C(C)=O', '[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[6*]C(C)=O', '[5*]N1CCC([15*])([15*])CC1', ['6', '15']], ['[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccc(-c2c(N3CCOCC3)c(=O)c2=O)cc1 | {
"ESOL (logS)": -3.3408023999999994,
"LogP": 1.0946200000000001,
"Molecular Weight": 257.28899999999993,
"QED": 0.7556902103323134
} | C15H15NO3 | ['[16*]c1ccc(C)cc1', '[16*]c1c([16*])c(=O)c1=O', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[16*]c1ccc(C)cc1', '[16*]c1c([16*])c(=O)c1=O', ['16', '16']]] |
O=C(NC1CCCC1)c1cc(=O)c(OCc2ccccc2Cl)c[nH]1 | {
"ESOL (logS)": -7.4264578000000006,
"LogP": 3.279700000000001,
"Molecular Weight": 346.81399999999996,
"QED": 0.8723354468429311
} | C18H19ClN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[14*]c1cc(=O)c([16*])c[nH]1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c([16*])c[nH]1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])c[nH]1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CCCCCCCCOCC(O)CO | {
"ESOL (logS)": -9.258243,
"LogP": 1.7167,
"Molecular Weight": 204.31,
"QED": 0.5326442925992201
} | C11H24O3 | ['[4*]CCCCCCCC', '[3*]O[3*]', '[4*]CC(O)CO'] | [['[3*]O[3*]', '[4*]CCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)CO', ['3', '4']]] |
COCCC1(CNC(=O)Nc2cc(-c3ncco3)ccc2C)CCC1 | {
"ESOL (logS)": -9.259589000000002,
"LogP": 3.9783200000000027,
"Molecular Weight": 343.4270000000002,
"QED": 0.7971319349513454
} | C19H25N3O3 | ['[3*]OC', '[4*]CC[8*]', '[15*]C1([15*])CCC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[14*]c1ncco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[4*]CC[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']... |
Cc1nocc1C(=O)N1CCCC2(CC(c3ccccc3)CO2)C1 | {
"ESOL (logS)": -5.071664800000002,
"LogP": 3.161920000000002,
"Molecular Weight": 326.3960000000001,
"QED": 0.8504758872436933
} | C19H22N2O3 | ['[16*]c1conc1C', '[1*]C([6*])=O', '[5*]N1CCCC2(CC([15*])CO2)C1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC2(CC([15*])CO2)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1conc1C', ['6', '16']], ['[5*]N1CCCC2(CC([15*])CO2)C1', '[16*]c1ccccc1', ['15', '16']]] |
Cc1oc2ccc3c(C)cc(=O)n(CCCN(C)C)c3c2c1C | {
"ESOL (logS)": -6.756496400000001,
"LogP": 3.624660000000002,
"Molecular Weight": 312.41300000000007,
"QED": 0.73824981423559
} | C19H24N2O2 | ['[9*]n1c(=O)cc(C)c2ccc3oc(C)c(C)c3c21', '[4*]CCC[8*]', '[5*]N(C)C'] | [['[4*]CCC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c(=O)cc(C)c2ccc3oc(C)c(C)c3c21', ['8', '9']]] |
CCC(NCC(F)(F)F)(C(=O)OC)c1ccccc1 | {
"ESOL (logS)": -6.631258000000001,
"LogP": 2.6168000000000005,
"Molecular Weight": 275.27,
"QED": 0.8394514383443519
} | C13H16F3NO2 | ['[1*]C(=O)C([4*])([8*])CC', '[5*]N[5*]', '[4*]CC(F)(F)F', '[3*]OC', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])([8*])CC', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])([8*])CC', '[16*]c1ccccc1', ['8', '16']]] |
CC1=C\C=C\C=C\CC(C)NC(=O)/C=C/C=C/C=C/C(C)C(O)C(O)C(O)CC(O)/C=C\C=C\1 | {
"ESOL (logS)": -4.110365400000002,
"LogP": 3.2043000000000017,
"Molecular Weight": 469.6220000000001,
"QED": 0.3742733135559083
} | C28H39NO5 | ['CC1=C\\C=C\\C=C\\CC(C)NC(=O)/C=C/C=C/C=C/C(C)C(O)C(O)C(O)CC(O)/C=C\\C=C\\1'] | [] |
O=C1NCC2CN(Cc3cc4ccccc4s3)CCN12 | {
"ESOL (logS)": -4.1675466000000005,
"LogP": 2.1107,
"Molecular Weight": 287.3880000000001,
"QED": 0.9180317717090468
} | C15H17N3OS | ['[5*]N1CCN2C(=O)NCC2C1', '[4*]C[8*]', '[14*]c1cc2ccccc2s1'] | [['[4*]C[8*]', '[5*]N1CCN2C(=O)NCC2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc2ccccc2s1', ['8', '14']]] |
COc1cccc(/C=C2/C[C@@]3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)[C@@H](O6)C2=O)c1 | {
"ESOL (logS)": -7.154485400000003,
"LogP": 3.227500000000002,
"Molecular Weight": 459.5420000000003,
"QED": 0.6838957338692949
} | C28H29NO5 | ['[3*]OC', '[7*]=Cc1cccc([16*])c1', '[5*]N1CCC23c4c5ccc(O)c4O[C@H]2C(=O)C(=[7*])C[C@@]3(O)C1C5', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]OC', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC23c4c5ccc(O)c4O[C@H]2C(=O)C(=[7*])C[C@@]3(O)C1C5', ['4', '5']], ['[7*]=Cc1cccc([16*])c1', '[5*]N1CCC23c4c5ccc(O)c4O[C@H]2C(=O)C(=[7*])C[C@@]3(O)C1C5', ['7', '7']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CCS(=O)(=O)N(C)C1CCN(Cc2ccc(F)cc2C#N)CC1 | {
"ESOL (logS)": -6.604769600000001,
"LogP": 1.94328,
"Molecular Weight": 339.43600000000015,
"QED": 0.8223228719624422
} | C16H22FN3O2S | ['[12*]S(=O)(=O)CC', '[5*]N([5*])C', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc(F)cc1C#N'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1C#N', ['8', '16']]] |
CCOC(=O)c1cnn2ccc(NC(=O)OC(C)(C)C)cc12 | {
"ESOL (logS)": -5.291610800000001,
"LogP": 2.8580000000000014,
"Molecular Weight": 305.33400000000006,
"QED": 0.8817083329358857
} | C15H19N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccn2ncc([16*])c2c1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccn2ncc([16*])c2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccn2ncc([16*])c2c1', ['6... |
Cc1ccc(C(=O)NCC(=O)N2CCCC(c3nccs3)C2)s1 | {
"ESOL (logS)": -6.239664800000001,
"LogP": 2.649020000000001,
"Molecular Weight": 349.48100000000005,
"QED": 0.9229229837537374
} | C16H19N3O2S2 | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', '[14*]c1nccs1'] | [['[1*]C([6*])=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']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[14*]c1nccs1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CC1CCCC2(CC(=O)N(Nc3ccc(Cl)cc3Cl)C2=O)C1 | {
"ESOL (logS)": -5.8653666000000015,
"LogP": 4.275700000000003,
"Molecular Weight": 341.2380000000001,
"QED": 0.8172706442846135
} | C16H18Cl2N2O2 | ['CC1CCCC2(CC(=O)N(Nc3ccc(Cl)cc3Cl)C2=O)C1'] | [] |
Cc1cc(C)n2nc(C(=O)NCc3ccc(F)cc3)cc2n1 | {
"ESOL (logS)": -5.1011914,
"LogP": 2.4152400000000007,
"Molecular Weight": 298.321,
"QED": 0.8075612091442177
} | C16H15FN4O | ['[14*]c1cc2nc(C)cc(C)n2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2nc(C)cc(C)n2n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC | {
"ESOL (logS)": -9.696204600000002,
"LogP": 1.8354999999999997,
"Molecular Weight": 435.4580000000002,
"QED": 0.435721326128641
} | C19H21N3O7S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]c(=O)oc2c1', '[3*]OC'] | [['[1*]C(=O)CCC[4*]', '[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']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]c(=O)oc2c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['... |
NCC(O)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -3.163256799999999,
"LogP": 0.5869,
"Molecular Weight": 182.179,
"QED": 0.5283410522194925
} | C8H10N2O3 | ['[8*]C(O)CN', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[8*]C(O)CN', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOc1cccnc1 | {
"ESOL (logS)": -7.746003999999999,
"LogP": -0.22000000000000042,
"Molecular Weight": 340.41999999999996,
"QED": 0.4605532373602213
} | C17H28N2O5 | ['[8*]CO', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', '[4*]CCCCCC[4*]', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]CCCCCC[4*]', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', ['8', '13']]] |
CCc1cc(CC)nc(SCC(=O)Nc2ncc(Cc3ccc(OC)cc3)s2)n1 | {
"ESOL (logS)": -11.393717600000002,
"LogP": 4.388100000000003,
"Molecular Weight": 428.5830000000002,
"QED": 0.40235441228121227
} | C21H24N4O2S2 | ['[8*]CC', '[14*]c1cc([14*])nc([14*])n1', '[8*]CC', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[8*]CC', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[8*]C[8*]', ... |
CC(=O)c1ccc(CN(C2CC2)C(F)(F)F)cc1 | {
"ESOL (logS)": -6.388223000000001,
"LogP": 3.373400000000002,
"Molecular Weight": 257.25499999999994,
"QED": 0.6085146820252251
} | C13H14F3NO | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C(F)(F)F', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])C(F)(F)F', ['4', '5']], ['[5*]N([5*])C(F)(F)F', '[15*]C1CC1', ['5', '15']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc2nc(-c3ccc(F)cc3)c(Cc3cccc(Cl)c3)n2c1 | {
"ESOL (logS)": -7.689711400000003,
"LogP": 5.693020000000004,
"Molecular Weight": 350.824,
"QED": 0.46344947008808157
} | C21H16ClFN2 | ['[14*]c1nc2ccc(C)cn2c1[14*]', '[16*]c1ccc(F)cc1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[8*]C[8*]', '[14*]c1nc2ccc(C)cn2c1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[14*]c1nc2ccc(C)cn2c1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1nccc(CNC(=O)NCc2c(C)cc(C)[nH]c2=O)n1 | {
"ESOL (logS)": -4.8927928000000005,
"LogP": 1.08956,
"Molecular Weight": 301.35,
"QED": 0.7867042755930834
} | C15H19N5O2 | ['[14*]c1ccnc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccnc(C)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O', ['8', '16']]] |
CC[C@@H](NC(=O)Nc1ccc(C(=O)NC)cc1Cl)c1ccccc1O | {
"ESOL (logS)": -7.638479800000001,
"LogP": 3.6780000000000013,
"Molecular Weight": 361.82900000000006,
"QED": 0.6544195563202975
} | C18H20ClN3O3 | ['[4*][C@@H]([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]NC', '[16*]c1ccccc1O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*][C@@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[4*][C@@H]([8*])CC', '[... |
COc1ccccc1CCNC(=O)CSc1ccccc1 | {
"ESOL (logS)": -8.6068542,
"LogP": 3.146200000000001,
"Molecular Weight": 301.411,
"QED": 0.7984741579959174
} | C17H19NO2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
COc1nc(C)ccc1CNc1cc(N2CCCC2CO)ncn1 | {
"ESOL (logS)": -6.838251399999999,
"LogP": 1.7618199999999997,
"Molecular Weight": 329.404,
"QED": 0.8352540350148397
} | C17H23N5O2 | ['[3*]OC', '[14*]c1nc(C)ccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N1CCCC1[13*]', '[8*]CO'] | [['[3*]OC', '[14*]c1nc(C)ccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[8*]CO', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1nc(C)ccc1[16*]', ['8', '16']]] |
CC(C)NC(=O)c1sc2[nH]nc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1 | {
"ESOL (logS)": -12.043088600000004,
"LogP": 4.758400000000004,
"Molecular Weight": 495.69300000000044,
"QED": 0.4189565470308708
} | C27H37N5O2S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2[nH]nc([14*])c2c1[16*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1sc2[nH]nc([14*])c2c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2[nH]nc([... |
CCc1nc2c3c(C)c(C)n(-c4cccc(OC)c4)c3ncn2n1 | {
"ESOL (logS)": -5.707886,
"LogP": 3.2560400000000014,
"Molecular Weight": 321.384,
"QED": 0.5810256217937301
} | C18H19N5O | ['[8*]CC', '[9*]n1c(C)c(C)c2c1ncn1nc([14*])nc21', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CC', '[9*]n1c(C)c(C)c2c1ncn1nc([14*])nc21', ['8', '14']], ['[9*]n1c(C)c(C)c2c1ncn1nc([14*])nc21', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCC(=O)NC1CCOc2c(C)cc(C(O)CC)cc21 | {
"ESOL (logS)": -5.946235400000001,
"LogP": 2.788220000000001,
"Molecular Weight": 277.364,
"QED": 0.8893951205854317
} | C16H23NO3 | ['[1*]C(=O)CC', '[5*]NC1CCOc2c(C)cc([16*])cc21', '[8*]C(O)CC'] | [['[1*]C(=O)CC', '[5*]NC1CCOc2c(C)cc([16*])cc21', ['1', '5']], ['[8*]C(O)CC', '[5*]NC1CCOc2c(C)cc([16*])cc21', ['8', '16']]] |
COc1cc(OC)c(NC(=O)NCCC(O)C(C)C)cc1F | {
"ESOL (logS)": -8.0009954,
"LogP": 2.3714000000000004,
"Molecular Weight": 314.357,
"QED": 0.7216803311046023
} | C15H23FN2O4 | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC(O)C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[4*]CCC(O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['5', '16']]] |
CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(F)cc2)NC(=S)N1 | {
"ESOL (logS)": -6.4613282,
"LogP": 3.8740400000000017,
"Molecular Weight": 369.465,
"QED": 0.7190965376326504
} | C20H20FN3OS | ['[1*]C(=O)C1=C(C)NC(=S)N[C@H]1[13*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1C', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C1=C(C)NC(=S)N[C@H]1[13*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[1*]C(=O)C1=C(C)NC(=S)N[C@H]1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
Cc1nc2ccc(NC(=O)Cn3ccc(=O)[nH]c3=O)cc2o1 | {
"ESOL (logS)": -3.7873984,
"LogP": 0.6249199999999998,
"Molecular Weight": 300.27400000000006,
"QED": 0.7366633628318722
} | C14H12N4O4 | ['[16*]c1ccc2nc(C)oc2c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']]] |
CCCN(CC1CC1)C(=O)c1c(CC)nc2n(-c3c(C)cc(C)cc3C)c3ccc(F)cc3n12 | {
"ESOL (logS)": -11.497012200000004,
"LogP": 6.167160000000007,
"Molecular Weight": 460.5970000000002,
"QED": 0.33109649755675835
} | C28H33FN4O | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[9*]n1c2ccc(F)cc2n2c([14*])c([14*])nc12', '[8*]CC', '[16*]c1c(C)cc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c2ccc(F)cc2n2c([14*])c([14*])nc12', ['6', '14']], ['[8*]CC', '[9*]n1c2ccc(F)cc2n2c([14*])c([14*])nc12', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '1... |
Cl.N=C(CS)NCC12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -5.400538300000001,
"LogP": 3.1212700000000018,
"Molecular Weight": 274.86100000000005,
"QED": 0.4127685732104633
} | C13H23ClN2S | ['Cl', '[5*]NC(=N)CS', '[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[4*]C[8*]', '[5*]NC(=N)CS', ['4', '5']], ['[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
CCc1noc(C)c1C(=O)Oc1ccc(OC)cc1 | {
"ESOL (logS)": -5.837046000000001,
"LogP": 2.773220000000001,
"Molecular Weight": 261.277,
"QED": 0.6252282145697854
} | C14H15NO4 | ['[8*]CC', '[14*]c1noc(C)c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1noc(C)c1[16*]', ['8', '14']]] |
O=c1cc(CSc2nncn2NCc2ccccc2O)occ1O | {
"ESOL (logS)": -6.6929365999999995,
"LogP": 1.6784999999999994,
"Molecular Weight": 346.3680000000001,
"QED": 0.5778205195849678
} | C15H14N4O4S | ['[14*]c1cc(=O)c(O)co1', '[4*]C[8*]', '[11*]S[11*]', '[8*]CNn1cnnc1[14*]', '[16*]c1ccccc1O'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc(=O)c(O)co1', ['8', '14']], ['[8*]CNn1cnnc1[14*]', '[16*]c1ccccc1O', ['8', '16']], ['[11*]S[11*]', '[8*]CNn1cnnc1[14*]', ['11', '14']]] |
Nc1cc(Cl)nc(SCc2ccc3c(c2)OCO3)n1 | {
"ESOL (logS)": -5.1535722,
"LogP": 2.7332,
"Molecular Weight": 295.75100000000003,
"QED": 0.5332404659144644
} | C12H10ClN3O2S | ['[14*]c1nc(N)cc(Cl)n1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(N)cc(Cl)n1', ['11', '14']]] |
COCCn1ccc2nc3ccn(C(C)C)c(=O)c3cc2c1=O | {
"ESOL (logS)": -5.5681944,
"LogP": 1.9387,
"Molecular Weight": 313.3570000000001,
"QED": 0.6904596784612391
} | C17H19N3O3 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1ccc2nc3ccn([9*])c(=O)c3cc2c1=O', '[8*]C(C)C'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1ccc2nc3ccn([9*])c(=O)c3cc2c1=O', ['8', '9']], ['[8*]C(C)C', '[9*]n1ccc2nc3ccn([9*])c(=O)c3cc2c1=O', ['8', '9']]] |
CCCNC(=O)CCNC(=O)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.2781915999999995,
"LogP": 1.0613999999999995,
"Molecular Weight": 278.30800000000005,
"QED": 0.8155134968432702
} | C14H18N2O4 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
Nc1ccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1[N+](=O)[O-] | {
"ESOL (logS)": -7.507769800000003,
"LogP": 4.163300000000003,
"Molecular Weight": 421.43400000000014,
"QED": 0.29090043598526955
} | C21H15N3O5S | ['[16*]c1ccc(N)c([N+](=O)[O-])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2Sc2ccccc21'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2Sc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(N)c([N+](=O)[O-])c1', ['6', '16']]] |
CC(=O)Nc1ccc2c(c1)C(=Nc1cccc(C)c1)c1ccccc1-2 | {
"ESOL (logS)": -6.360513400000002,
"LogP": 5.102920000000004,
"Molecular Weight": 326.39900000000006,
"QED": 0.5466782608536438
} | C22H18N2O | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=Nc1cccc(C)c1)c1ccccc1-2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=Nc1cccc(C)c1)c1ccccc1-2', ['5', '16']]] |
O=c1nc[nH]c2c([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)[nH]nc12 | {
"ESOL (logS)": -0.8051458000000002,
"LogP": -2.1998,
"Molecular Weight": 268.22900000000004,
"QED": 0.4153514210931805
} | C10H12N4O5 | ['[14*]c1[nH]nc2c(=O)nc[nH]c12', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[14*]c1[nH]nc2c(=O)nc[nH]c12', ['13', '14']]] |
O=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccco1 | {
"ESOL (logS)": -5.6247634,
"LogP": 2.3379000000000003,
"Molecular Weight": 271.272,
"QED": 0.8669703114419055
} | C15H13NO4 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)OCO2', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)OCO2', ['7', '7']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cn1nc(C(=O)NCCc2c(Cl)cccc2Cl)ccc1=O | {
"ESOL (logS)": -5.7898826,
"LogP": 2.0596,
"Molecular Weight": 326.18300000000005,
"QED": 0.9353294719586154
} | C14H13Cl2N3O2 | ['[14*]c1ccc(=O)n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
Clc1cccc(COc2nc(N3CCNCC3)nc3[nH]cnc23)c1 | {
"ESOL (logS)": -5.666584199999999,
"LogP": 1.9948999999999997,
"Molecular Weight": 344.806,
"QED": 0.75330264802337
} | C16H17ClN6O | ['[16*]c1cccc(Cl)c1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1nc([14*])c2nc[nH]c2n1', '[5*]N1CCNCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c2nc[nH]c2n1', ['3', '14']], ['[5*]N1CCNCC1', '[14*]c1nc([14*])c2nc[nH]c2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC(C)(C)NC(=O)CNC(=O)NCCc1ccc(-n2cccn2)cc1 | {
"ESOL (logS)": -6.973353199999999,
"LogP": 1.6286999999999996,
"Molecular Weight": 343.431,
"QED": 0.7447651937610644
} | C18H25N5O2 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9... |
Cc1ccc2nsnc2c1N | {
"ESOL (logS)": -1.5309797999999997,
"LogP": 1.5819199999999998,
"Molecular Weight": 165.221,
"QED": 0.602848520499915
} | C7H7N3S | ['Cc1ccc2nsnc2c1N'] | [] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CSCC(N)=O)C(N)=O | {
"ESOL (logS)": -54.47027540000007,
"LogP": -8.165359999999911,
"Molecular Weight": 2012.3310000000015,
"QED": 0.01661275168255106
} | C87H142N28O25S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(... | [['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C... |
COc1ccc(CN(C)C(=O)c2scnc2C2CC2)cc1C | {
"ESOL (logS)": -7.511964800000003,
"LogP": 3.609720000000003,
"Molecular Weight": 316.42600000000016,
"QED": 0.8460385089126623
} | C17H20N2O2S | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CC(=O)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1 | {
"ESOL (logS)": -3.1435063999999997,
"LogP": 0.6991999999999996,
"Molecular Weight": 276.29200000000003,
"QED": 0.8630782750293206
} | C14H16N2O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)OCCO2', ['10', '16']]] |
Cc1nnc(NC(=O)c2cccc(OCc3nnnn3C)c2)s1 | {
"ESOL (logS)": -5.691269800000001,
"LogP": 1.2013199999999997,
"Molecular Weight": 331.36100000000005,
"QED": 0.7481012917902343
} | C13H13N7O2S | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnnn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnnn1C', ['8', '14']]] |
Cc1ccc(-c2cccc(-c3ccn(Cc4c(C)noc4C)n3)c2)nn1 | {
"ESOL (logS)": -7.045773000000002,
"LogP": 3.9686600000000034,
"Molecular Weight": 345.40600000000006,
"QED": 0.5596277557136898
} | C20H19N5O | ['[14*]c1ccc(C)nn1', '[16*]c1cccc([16*])c1', '[9*]n1ccc([14*])n1', '[8*]C[8*]', '[16*]c1c(C)noc1C'] | [['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[14*]c1ccc(C)nn1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[9*]n1ccc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
C=CCCCN(C)C(=O)CNC1=NS(=O)(=O)c2ccccc21 | {
"ESOL (logS)": -6.6670034,
"LogP": 1.1496999999999997,
"Molecular Weight": 321.40200000000004,
"QED": 0.6295602913937904
} | C15H19N3O3S | ['[4*]CCCC=C', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]NC1=NS(=O)(=O)c2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC=C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]NC1=NS(=O)(=O)c2ccccc21', ['4', '5']]] |
CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccco2)C(C#N)=C(SCC(N)=O)N1 | {
"ESOL (logS)": -8.522267000000001,
"LogP": 3.4424800000000015,
"Molecular Weight": 451.53300000000024,
"QED": 0.5224604507763393
} | C21H17N5O3S2 | ['[1*]C(=O)C1=C(C)NC(S[11*])=C(C#N)C1[15*]', '[5*]N[5*]', '[14*]c1nc2ccccc2s1', '[14*]c1ccco1', '[4*]CC(N)=O'] | [['[1*]C(=O)C1=C(C)NC(S[11*])=C(C#N)C1[15*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(N)=O', '[1*]C(=O)C1=C(C)NC(S[11*])=C(C#N)C1[15*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[14*]c1ccco1', '[1*]C(=O)C1=C(C)NC(S[11*])=C(C#N)C1[15*]', ['14', '15']]] |
COC(=O)c1cccc(-c2n[nH]c3ccccc23)c1 | {
"ESOL (logS)": -4.520487600000001,
"LogP": 3.0165000000000006,
"Molecular Weight": 252.27300000000002,
"QED": 0.7131303138014446
} | C15H12N2O2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[14*]c1n[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1n[nH]c2ccccc12', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=C(Nc1ccc2c(c1)CCC2)c1ccc(NC(=O)c2ccco2)cc1 | {
"ESOL (logS)": -7.3095202000000015,
"LogP": 4.272900000000003,
"Molecular Weight": 346.386,
"QED": 0.7408201055498835
} | C21H18N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1cc(/C=C2\CN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C/C(=C\c3cc(OC)cc(OC)c3)C2=O)cc(OC)c1 | {
"ESOL (logS)": -12.365154000000004,
"LogP": 4.4200000000000035,
"Molecular Weight": 592.6700000000003,
"QED": 0.3628364999032194
} | C31H32N2O8S | ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', '[5*]N1CC(=[7*])C(=O)C(=[7*])C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O', '[7*]=Cc1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N1CC(=[7*])C(=O)C(=[7*])C1', '[12*]S(=O)(=O)... |
O=C(NC[C@@H]1CC[C@@H](C(=O)[O-])O1)c1cc(Cl)ccc1Cl | {
"ESOL (logS)": -5.0793586,
"LogP": 1.0207000000000002,
"Molecular Weight": 317.148,
"QED": 0.8992038888467688
} | C13H12Cl2NO4- | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1CC[C@@H]([13*])O1', '[6*]C(=O)[O-]', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)[O-]', '[13*][C@@H]1CC[C@@H]([13*])O1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1Cl', ['6', '16']], ['[4*]C[8*]', '[13*][C@@H]1CC[C@@H]([13*])O1', ['8', '13']]] |
CCC(=O)N1CCn2cccc2C1c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -4.631254800000001,
"LogP": 2.600900000000001,
"Molecular Weight": 312.36900000000014,
"QED": 0.8559590123018688
} | C18H20N2O3 | ['[1*]C(=O)CC', '[5*]N1CCn2cccc2C1c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)CC', '[5*]N1CCn2cccc2C1c1ccc2c(c1)OCCO2', ['1', '5']]] |
CCCC1NC(=O)c2cc3ccccc3cc2-n2c1nc1cc(Cl)ccc1c2=O | {
"ESOL (logS)": -6.503434800000003,
"LogP": 4.776900000000003,
"Molecular Weight": 403.86900000000014,
"QED": 0.5236422657805689
} | C23H18ClN3O2 | ['CCCC1NC(=O)c2cc3ccccc3cc2-n2c1nc1cc(Cl)ccc1c2=O'] | [] |
CCCCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | {
"ESOL (logS)": -11.231176399999999,
"LogP": 1.6664999999999994,
"Molecular Weight": 331.497,
"QED": 0.40888954889479096
} | C18H37NO4 | ['[4*]CCCCCCCCCCCC', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', '[8*]CO'] | [['[4*]CCCCCCCCCCCC', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', ['8', '13']]] |
Cc1ccc(O)c(C(=O)NC(C)c2c(C)noc2C)c1 | {
"ESOL (logS)": -5.126553800000001,
"LogP": 2.7964600000000015,
"Molecular Weight": 274.32,
"QED": 0.9020385230013283
} | C15H18N2O3 | ['[16*]c1cc(C)ccc1O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1O', ['6', '16']], ['[4*]C([8*])C', '[16*]c1c(C)noc1C', ['8', '16']]] |
CC(C)NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 | {
"ESOL (logS)": -7.921748800000001,
"LogP": 3.144000000000002,
"Molecular Weight": 342.42400000000004,
"QED": 0.696785736707893
} | C17H18N4O2S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[14*]c1ccco1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[14*]c1ccco1', ['14', '14']]] |
COc1ncccc1CNC(=O)Nc1cc(-n2cnnn2)ccc1F | {
"ESOL (logS)": -6.0364173999999995,
"LogP": 1.5266999999999997,
"Molecular Weight": 343.322,
"QED": 0.727408955171022
} | C15H14FN7O2 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[9*]n1cnnn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccc(F)c([16*])c... |
COc1ccc(-c2cc(C(=O)OCc3ccccn3)c3ccccc3n2)cc1 | {
"ESOL (logS)": -8.443841600000003,
"LogP": 4.662400000000003,
"Molecular Weight": 370.4080000000001,
"QED": 0.4781590197121119
} | C23H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([16*])c2ccccc2n1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CNC(=O)COc1ccccc1CNc1cnn(-c2ncccn2)c1 | {
"ESOL (logS)": -7.405396199999999,
"LogP": 1.3991999999999996,
"Molecular Weight": 338.37100000000004,
"QED": 0.6762130345916111
} | C17H18N6O2 | ['[5*]NC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[14*]c1ncccn1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cc([16*])cn1', '[14*]c1ncccn1', ['... |
CCOc1ccccc1-n1ccnc(NCc2ccc(C)cc2)c1=O | {
"ESOL (logS)": -8.201107,
"LogP": 3.5517200000000013,
"Molecular Weight": 335.4070000000001,
"QED": 0.7483231847268771
} | C20H21N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[9*]n1ccnc([14*])c1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccnc([14*])c1=O', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[9*]n1ccnc([14*])c1=O', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CN(C)Cc1cc(-c2nccn2CCn2cccn2)ccc1O | {
"ESOL (logS)": -7.1434318,
"LogP": 2.214000000000001,
"Molecular Weight": 311.389,
"QED": 0.7581164084907636
} | C17H21N5O | ['[5*]N(C)C', '[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', '[9*]n1ccnc1[14*]', '[8*]CC[8*]', '[9*]n1cccn1'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[8*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc(O)c([16*])c1', ['14', '16']]] |
CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O | {
"ESOL (logS)": -5.516326000000005,
"LogP": 4.053700000000005,
"Molecular Weight": 490.7250000000003,
"QED": 0.35706828916081396
} | C30H50O5 | ['[15*][C@@]12[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1CC(C)(C)C[C@@H]2O', '[8*]CO'] | [['[8*]CO', '[15*][C@@]12[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1CC(C)(C)C[C@@H]2O', ['8', '15']]] |
Cc1ccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 | {
"ESOL (logS)": -9.496088400000003,
"LogP": 3.4407200000000024,
"Molecular Weight": 425.55400000000026,
"QED": 0.6303335790272498
} | C23H27N3O3S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1ccc2cc(S([12*])(=O)=O)ccc21', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[9*]n1ccc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[1*]C(=O)CC[8*]', '[9*]n1ccc2cc(S([12*])(=O)=O)ccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=C(O)c1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Br)cc1 | {
"ESOL (logS)": -7.226446200000001,
"LogP": 2.646300000000001,
"Molecular Weight": 400.206,
"QED": 0.7097914962984891
} | C14H10BrNO6S | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1Br', '[6*]C(=O)O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1Br', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1cc([16*])ccc1Br', ['6', '16']]] |
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