smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
NC(=O)CC1CCN(C(=O)c2ccc(O)cc2)CC1 | {
"ESOL (logS)": -4.0617898,
"LogP": 1.1197999999999995,
"Molecular Weight": 262.309,
"QED": 0.8557837885278415
} | C14H18N2O3 | ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
COc1cccc(N2C(=O)c3c(c4[nH]c5ccccc5c4c4ccc(C(C)(C)C)cc34)C2=O)c1 | {
"ESOL (logS)": -7.982866400000004,
"LogP": 6.581000000000006,
"Molecular Weight": 448.5220000000003,
"QED": 0.3103029107889214
} | C29H24N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[10*]N1C(=O)c2c(c3[nH]c4ccccc4c3c3ccc([16*])cc23)C1=O', '[8*]C(C)(C)C'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C(C)(C)C', '[10*]N1C(=O)c2c(c3[nH]c4ccccc4c3c3ccc([16*])cc23)C1=O', ['8', '16']], ['[10*]N1C(=O)c2c(c3[nH]c4ccccc4c3c3ccc([16*])cc23)C1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
Cc1cc(C)n(C(=O)Cn2nc(C)c(Br)c2C)n1 | {
"ESOL (logS)": -4.441528,
"LogP": 2.4161800000000007,
"Molecular Weight": 311.18300000000005,
"QED": 0.8556739788587724
} | C12H15BrN4O | ['[8*]CC(=O)n1nc(C)cc1C', '[9*]n1nc(C)c(Br)c1C'] | [['[8*]CC(=O)n1nc(C)cc1C', '[9*]n1nc(C)c(Br)c1C', ['8', '9']]] |
CC(=O)Nc1cccc(NC(C)C(=O)NCc2ccccc2C)c1C | {
"ESOL (logS)": -8.117065000000002,
"LogP": 3.3786400000000025,
"Molecular Weight": 339.4390000000001,
"QED": 0.755488936397247
} | C20H25N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8'... |
CCCc1nnc2sc(-c3cccc(N)c3)nn12 | {
"ESOL (logS)": -4.7100206,
"LogP": 2.3874999999999993,
"Molecular Weight": 259.338,
"QED": 0.7331620059161303
} | C12H13N5S | ['[8*]CCC', '[14*]c1nn2c([14*])nnc2s1', '[16*]c1cccc(N)c1'] | [['[8*]CCC', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1cccc(N)c1', ['14', '16']]] |
CCC(NC(=O)N1CCOCC1C1CC1)c1nc(C)cs1 | {
"ESOL (logS)": -6.103999600000001,
"LogP": 2.723020000000001,
"Molecular Weight": 309.435,
"QED": 0.9301842965992265
} | C15H23N3O2S | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', '[15*]C1CC1', '[14*]c1nc(C)cs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC', '[14*]c1nc(C)cs1', ['8', '14']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
Fc1ccccc1C1CN(Cc2cccc3c2OCO3)CCO1 | {
"ESOL (logS)": -5.721709800000001,
"LogP": 3.1279000000000012,
"Molecular Weight": 315.34400000000005,
"QED": 0.8706099541215466
} | C18H18FNO3 | ['[16*]c1ccccc1F', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1cccc2c1OCO2'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc2c1OCO2', ['8', '16']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccccc1F', ['13', '16']]] |
CCc1ccc(C(=O)OCCn2c(=O)oc3ccccc32)o1 | {
"ESOL (logS)": -6.654394600000001,
"LogP": 2.6069000000000004,
"Molecular Weight": 301.298,
"QED": 0.677118633707901
} | C16H15NO5 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]CC[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']]] |
Cn1nc(-c2ccccc2F)c(-c2nc3ccccc3[nH]2)c1N | {
"ESOL (logS)": -4.9410294,
"LogP": 3.351700000000001,
"Molecular Weight": 307.332,
"QED": 0.5962571218255229
} | C17H14FN5 | ['[14*]c1nn(C)c(N)c1[16*]', '[16*]c1ccccc1F', '[14*]c1nc2ccccc2[nH]1'] | [['[14*]c1nn(C)c(N)c1[16*]', '[16*]c1ccccc1F', ['14', '16']], ['[14*]c1nc2ccccc2[nH]1', '[14*]c1nn(C)c(N)c1[16*]', ['14', '16']]] |
O=C(CNC(=O)c1cc[nH]n1)Nc1ccc(-n2cccn2)cc1 | {
"ESOL (logS)": -5.543222399999999,
"LogP": 0.963899999999999,
"Molecular Weight": 310.317,
"QED": 0.6526043604003813
} | C15H14N6O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc[nH]n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N(C)c4ccccc4)sc3c2)cc1 | {
"ESOL (logS)": -11.851700200000003,
"LogP": 5.702400000000004,
"Molecular Weight": 477.6110000000002,
"QED": 0.3295925950462631
} | C25H23N3O3S2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1',... |
CC1C(=O)Nc2ccccc2N1C(=O)C1COc2ccc(F)cc2C1 | {
"ESOL (logS)": -4.1590728000000015,
"LogP": 2.7506000000000013,
"Molecular Weight": 340.35400000000004,
"QED": 0.8683641622521112
} | C19H17FN2O3 | ['[5*]N1c2ccccc2NC(=O)C1C', '[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1'] | [['[1*]C([6*])=O', '[5*]N1c2ccccc2NC(=O)C1C', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1', ['6', '15']]] |
N=C(N)NC(=O)CCCCCCCCCCC(=O)NC(=N)N | {
"ESOL (logS)": -9.8282378,
"LogP": 0.9067400000000001,
"Molecular Weight": 312.4179999999999,
"QED": 0.19014228237699163
} | C14H28N6O2 | ['[5*]NC(=N)N', '[1*]C(=O)CCCCCCCCCCC([1*])=O', '[5*]NC(=N)N'] | [['[1*]C(=O)CCCCCCCCCCC([1*])=O', '[5*]NC(=N)N', ['1', '5']], ['[1*]C(=O)CCCCCCCCCCC([1*])=O', '[5*]NC(=N)N', ['1', '5']]] |
Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)n1Cc1csc(N2CCCCC2)n1 | {
"ESOL (logS)": -9.056596800000005,
"LogP": 4.242120000000003,
"Molecular Weight": 424.5260000000003,
"QED": 0.6179276086382801
} | C22H24N4O3S | ['[9*]n1c([14*])ccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[8*]C[8*]', '[14*]c1csc([14*])n1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])ccc1C', ['6', '14']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])ccc1C', ['8', '9']], ['[8*]C[8*]... |
CCOc1ccccc1NCC(=O)Nc1cccc(OC)c1 | {
"ESOL (logS)": -8.4672546,
"LogP": 3.1445000000000007,
"Molecular Weight": 300.35800000000006,
"QED": 0.824450780997836
} | C17H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5',... |
Cc1ncoc1C(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(Oc2ccnc(C)c2C)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3 | {
"ESOL (logS)": -18.678992,
"LogP": 8.564660000000003,
"Molecular Weight": 863.7510000000001,
"QED": 0.12124862350404683
} | C46H40Cl2N4O9 | ['[14*]c1ocnc1C', '[1*]C([6*])=O', '[5*]N1Cc2cc3c(cc2C[C@H]1[13*])OC[C@H]([13*])O3', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccnc(C)c1C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1Cc2cc3c(cc2C[C@H]1[13*])OC[C@H]([13*])O3', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccnc(C)c1C', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], [... |
CN(C)C1(CNCCC2CCC(CO)CC2)COc2ccccc2OC1 | {
"ESOL (logS)": -8.4036448,
"LogP": 2.5366,
"Molecular Weight": 362.51400000000007,
"QED": 0.7302890325386099
} | C21H34N2O3 | ['[5*]N(C)C', '[15*]C1([15*])COc2ccccc2OC1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C1CCC([15*])CC1', '[8*]CO'] | [['[15*]C1([15*])COc2ccccc2OC1', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])COc2ccccc2OC1', ['8', '15']], ['[4*]CC[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[8*]CO', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
Cc1cccc2c(N)c3cccc(C(=O)NCC[N+](C)(C)Cc4sc(N5CCOCC5)nc4[N+](=O)[O-])c3nc12 | {
"ESOL (logS)": -10.644504600000005,
"LogP": 3.4863200000000028,
"Molecular Weight": 550.6650000000003,
"QED": 0.14726823048653115
} | C27H32N7O4S+ | ['[16*]c1cccc2c(N)c3cccc(C)c3nc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*][N+]([5*])(C)C', '[4*]C[8*]', '[14*]c1nc([N+](=O)[O-])c([14*])s1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]C[8*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1nc([N+](=O)[O-])c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc2c(N)c3cccc(C)c3nc12', ['6', '16']], ... |
CCCCN(CCCNC(=S)NCCCc1c[nH]cn1)c1ccc(Br)cn1 | {
"ESOL (logS)": -13.3756558,
"LogP": 3.660700000000001,
"Molecular Weight": 453.454,
"QED": 0.33676963081913397
} | C19H29BrN6S | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]NC(=S)N[5*]', '[4*]CCC[8*]', '[14*]c1c[nH]cn1', '[14*]c1ccc(Br)cn1'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccc(Br)cn1', ['5', '14']], ['[4*]CCC[8*]', '[14*]c1c[nH]cn1', ['8', '14']]] |
COc1cccc2c1OCC(C[NH+]1CC[C@]3(CCCN(C)C3=O)C1)=C2 | {
"ESOL (logS)": -4.5542374,
"LogP": 0.9982,
"Molecular Weight": 343.44700000000006,
"QED": 0.890412155821801
} | C20H27N2O3+ | ['[3*]OC', '[4*]CC1=Cc2cccc([16*])c2OC1', '[5*][NH+]1CC[C@]2(CCCN(C)C2=O)C1'] | [['[3*]OC', '[4*]CC1=Cc2cccc([16*])c2OC1', ['3', '16']], ['[4*]CC1=Cc2cccc([16*])c2OC1', '[5*][NH+]1CC[C@]2(CCCN(C)C2=O)C1', ['4', '5']]] |
Cc1ccc(CNC(=O)C2COc3ccccc3C2)s1 | {
"ESOL (logS)": -5.4199134,
"LogP": 2.9240200000000014,
"Molecular Weight": 287.384,
"QED": 0.9423434972316158
} | C16H17NO2S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1COc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccccc2C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
O=C(CSc1ccc(NC(=O)C2CC2)nn1)Nc1ccc(F)cc1 | {
"ESOL (logS)": -7.663449399999999,
"LogP": 2.6950000000000003,
"Molecular Weight": 346.387,
"QED": 0.7858552714026523
} | C16H15FN4O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccc([14*])nn1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn... |
Cn1cnc(CNC(=O)NC(c2ccccc2)C2CCCC2)n1 | {
"ESOL (logS)": -6.690965000000002,
"LogP": 2.5458000000000007,
"Molecular Weight": 313.40500000000014,
"QED": 0.890816402661738
} | C17H23N5O | ['[14*]c1ncn(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[15*]C1CCCC1'] | [['[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*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[4*]C([8*])[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']... |
COc1ccc(OC)c(COC(=O)c2scnc2C)c1 | {
"ESOL (logS)": -6.742936400000001,
"LogP": 2.8257200000000013,
"Molecular Weight": 293.344,
"QED": 0.7933751363113084
} | C14H15NO4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1scnc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1scnc1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Cc1ccc(C)c(N2CCN(C(=O)CCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1 | {
"ESOL (logS)": -7.145114500000003,
"LogP": 3.143530000000001,
"Molecular Weight": 466.5630000000003,
"QED": 0.5954151070168241
} | C24H26N4O4S | ['[16*]c1cc(C)ccc1C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[8*]', '[9*]n1c(=S)[nH]c2cc3c(cc2c1=O)OCO3'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=S)[nH]c2cc3c(cc2c1=O)OCO3', ['8', '9']]] |
COc1ccccc1CCNC(=O)CNc1ccc(F)c(C#N)c1 | {
"ESOL (logS)": -8.2139972,
"LogP": 2.4767799999999998,
"Molecular Weight": 327.35900000000004,
"QED": 0.8191866789598875
} | C18H18FN3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1'] | [['[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*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
C[C@H]([NH2+]C[C@H]1CN2CCCC[C@@H]2CO1)c1nccs1 | {
"ESOL (logS)": -4.8641886,
"LogP": 1.0208,
"Molecular Weight": 282.433,
"QED": 0.896411660000304
} | C14H24N3OS+ | ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', '[4*]C[8*]', '[13*][C@H]1CN2CCCC[C@@H]2CO1', '[14*]c1nccs1'] | [['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1CN2CCCC[C@@H]2CO1', ['8', '13']], ['[4*][C@H]([8*])C', '[14*]c1nccs1', ['8', '14']]] |
COc1cc(C(=O)N2CCC(NCc3cccc(C(F)(F)F)c3)C2)ccc1-n1cnc(C)c1 | {
"ESOL (logS)": -9.380425400000004,
"LogP": 4.212420000000003,
"Molecular Weight": 458.48400000000015,
"QED": 0.6013151236275115
} | C24H25F3N4O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC([15*])C1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[9*]n1cnc(C)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*... |
CC(=O)Oc1ccc(/C=C/C(=O)Nc2cccc3c(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cccc23)cc1OC(C)=O | {
"ESOL (logS)": -12.846005400000003,
"LogP": 6.161900000000005,
"Molecular Weight": 612.5820000000001,
"QED": 0.13856597514834543
} | C30H23F3N2O7S | ['[1*]C(C)=O', '[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', ['5', '12']], ['[5... |
Cc1[nH]ncc1CCCNC(=O)N1CCC(OCC(C)C)CC1 | {
"ESOL (logS)": -8.2625202,
"LogP": 2.49732,
"Molecular Weight": 322.4530000000001,
"QED": 0.7578080736909328
} | C17H30N4O2 | ['[16*]c1cn[nH]c1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1cn[nH]c1C', ['8', '16']]] |
CCC(C)C(NC(=O)c1ccc2ccccc2c1O)C(N)=O | {
"ESOL (logS)": -6.376595600000001,
"LogP": 2.1752,
"Molecular Weight": 300.35800000000006,
"QED": 0.7898249981723918
} | C17H20N2O3 | ['[4*]C(C(N)=O)C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(N)=O)C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1O', ['6', '16']]] |
CC1(N2CCC(n3cnc4ccccc43)CC2)CCCCCCC1 | {
"ESOL (logS)": -6.401106000000004,
"LogP": 5.176200000000005,
"Molecular Weight": 325.50000000000017,
"QED": 0.7586741672750699
} | C21H31N3 | ['[15*]C1(C)CCCCCCC1', '[5*]N1CCC([15*])CC1', '[9*]n1cnc2ccccc21'] | [['[15*]C1(C)CCCCCCC1', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[9*]n1cnc2ccccc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
CN(C)C(=O)C[NH+]1CCC(NC(=O)N2CCOc3ccccc3C2)CC1 | {
"ESOL (logS)": -3.7985322000000026,
"LogP": -0.27389999999999626,
"Molecular Weight": 361.4660000000001,
"QED": 0.7787388757200356
} | C19H29N4O3+ | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*][NH+]1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOc2ccccc2C1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOc2ccccc2C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', ['5', '15']]] |
C(=C/c1nc2ccccc2o1)\c1ccc(OCCCn2ccnc2)cc1 | {
"ESOL (logS)": -9.769686400000001,
"LogP": 4.663800000000004,
"Molecular Weight": 345.40199999999993,
"QED": 0.4570323070707597
} | C21H19N3O2 | ['[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1nc2ccccc2o1', '[3*]O[3*]', '[4*]CCC[8*]', '[9*]n1ccnc1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[9*]n1ccnc1', '[7*]=Cc1nc2ccccc2o1', ['7', '7']], ['[4*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
CCOc1cc(-n2cnc3ccc(N[C@@H](CC)c4ccc(F)cn4)nc32)n[nH]1 | {
"ESOL (logS)": -9.083721,
"LogP": 3.6396000000000006,
"Molecular Weight": 381.415,
"QED": 0.5076224139082426
} | C19H20FN7O | ['[4*]CC', '[3*]O[3*]', '[14*]c1cc([14*])[nH]n1', '[9*]n1cnc2ccc([14*])nc21', '[5*]N[5*]', '[4*][C@H]([8*])CC', '[14*]c1ccc(F)cn1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])[nH]n1', ['3', '14']], ['[4*][C@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2ccc([14*])nc21', ['5', '14']], ['[4*][C@H]([8*])CC', '[14*]c1ccc(F)cn1', ['8', '14']], ['[9*]n1cnc2ccc([14*])nc21', '[14*]c1cc([14*])[nH]n1', ['9', '14']]] |
Cc1ccc(C)c(NC(=O)c2cnn(-c3cccc(F)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1 | {
"ESOL (logS)": -9.234964200000006,
"LogP": 5.995040000000006,
"Molecular Weight": 492.5950000000004,
"QED": 0.4850120425058471
} | C28H33FN4O3 | ['[16*]c1cc(C)ccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[16*]c1cccc(F)c1', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[9*]n1ncc([16*])c1[14*]'... |
CSc1nsc(NC(=O)N2CCc3ccccc3CC2)n1 | {
"ESOL (logS)": -4.733147600000001,
"LogP": 2.8927000000000005,
"Molecular Weight": 320.4430000000001,
"QED": 0.8645280585137445
} | C14H16N4OS2 | ['[11*]SC', '[14*]c1nsc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2ccccc2CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2ccccc2CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nsc([14*])n1', ['5', '14']], ['[11*]SC', '[14*]c1nsc([14*])n1', ['11', '14']]] |
COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1 | {
"ESOL (logS)": -8.698737800000004,
"LogP": 5.420220000000005,
"Molecular Weight": 464.51600000000013,
"QED": 0.5174555561633516
} | C26H26F2N4O2 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1CCCN2C1=NO[C@H]([13*])[C@@H]2C', '[16*]c1cc(F)cc(F)c1', '[9*]n1cnc(C)c1'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1CCCN2C1=NO[C@H]([13*])[C@@H]2C', ['7', '7']], ['[9*]n1cnc(C)c1', '[7*]=Cc1ccc([16*])c([16*])c1', ['9', '16']], ['[7*]=C1CCCN2C1=NO[C@H]([13*])[C@@H]2C', '[16*]c1cc(F)cc(F)c1', ['13', '16']]] |
COc1ccccc1/C=C(/SCc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -12.619578600000004,
"LogP": 7.812600000000004,
"Molecular Weight": 463.8130000000002,
"QED": 0.2638262207945339
} | C23H17Cl3O2S | ['[3*]OC', '[7*]=Cc1ccccc1[16*]', '[6*]C(=O)C(=[7*])S[11*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[6*]C(=O)C(=[7*])S[11*]', ['4', '11']], ['[6*]C(=O)C(=[7*])S[11*]', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[7*]=Cc1ccccc1[16*]', '[6*]C(=O)C(=[7*])S[11*]', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
Cc1nnc(NC(=O)Cc2ccc(Cl)cc2Cl)s1 | {
"ESOL (logS)": -5.704300800000001,
"LogP": 3.3345200000000013,
"Molecular Weight": 302.18600000000004,
"QED": 0.9458105422482797
} | C11H9Cl2N3OS | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
CCOC(=O)c1ccc(/C(F)=C(C)\C=C\C2=C(C)CCCC2(C)C)cc1 | {
"ESOL (logS)": -9.805540200000005,
"LogP": 6.646600000000006,
"Molecular Weight": 356.48100000000017,
"QED": 0.4361105861256248
} | C23H29FO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[7*]=C(F)c1ccc([16*])cc1', '[7*]=CC(=[7*])C', '[7*]=CC1=C(C)CCCC1(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[7*]=C(F)c1ccc([16*])cc1', ['6', '16']], ['[7*]=C(F)c1ccc([16*])cc1', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[7*]=CC1=C(C)CCCC1(C)C', ['7', '7']]] |
COc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC | {
"ESOL (logS)": -8.913439,
"LogP": 2.133,
"Molecular Weight": 366.39500000000015,
"QED": 0.5663343391276571
} | C16H18N2O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[N+](=O)[O-]', '[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*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[N+](=O)[O-]', ['5', '12']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C1NN(c2ccccc2)C(=O)/C1=C/c1coc2ccccc2c1=O | {
"ESOL (logS)": -4.470625,
"LogP": 2.2544000000000004,
"Molecular Weight": 332.31500000000005,
"QED": 0.5765207478123653
} | C19H12N2O4 | ['[7*]=C1C(=O)NN([10*])C1=O', '[16*]c1ccccc1', '[7*]=Cc1coc2ccccc2c1=O'] | [['[7*]=C1C(=O)NN([10*])C1=O', '[7*]=Cc1coc2ccccc2c1=O', ['7', '7']], ['[7*]=C1C(=O)NN([10*])C1=O', '[16*]c1ccccc1', ['10', '16']]] |
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(Oc3cc([C@H]4Oc5cc(O)cc(O)c5C[C@@H]4O)ccc3O)c1)[C@@H](O)C2 | {
"ESOL (logS)": -7.419288400000003,
"LogP": 3.7867000000000024,
"Molecular Weight": 562.5270000000003,
"QED": 0.18063450703764616
} | C30H26O11 | ['[13*][C@H]1Oc2cc(O)cc(O)c2C[C@@H]1O', '[16*]c1ccc(O)c([16*])c1', '[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', '[13*][C@H]1Oc2cc(O)cc(O)c2C[C@@H]1O'] | [['[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[13*][C@H]1Oc2cc(O)cc(O)c2C[C@@H]1O', '[16*]c1ccc(O)c([16*])c1', ['13', '16']], ['[13*][C@H]1Oc2cc(O)cc(O)c2C[C@@H]1O', '[16*]c1ccc(O)c([16*])c1', ['13', '16']]] |
CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccnc5ccccc45)CC3)CC2)cc1 | {
"ESOL (logS)": -11.005418600000006,
"LogP": 6.294600000000006,
"Molecular Weight": 487.71300000000025,
"QED": 0.38271105513860554
} | C30H37N3OS | ['[4*]C(C)C', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccnc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccnc2ccccc12', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[... |
CN1CC(NC(=O)c2ccccc2Br)CCC1=O | {
"ESOL (logS)": -4.1851208,
"LogP": 1.7996999999999996,
"Molecular Weight": 311.1790000000001,
"QED": 0.9052852004469384
} | C13H15BrN2O2 | ['[15*]C1CCC(=O)N(C)C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(=O)N(C)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1Br', ['6', '16']]] |
S=C(NCc1cccnc1)SCCc1nnc(-c2ccsc2)o1 | {
"ESOL (logS)": -8.231936000000001,
"LogP": 3.5435000000000025,
"Molecular Weight": 362.50500000000005,
"QED": 0.6728558801946646
} | C15H14N4OS3 | ['[5*]NC(=S)S[11*]', '[4*]C[8*]', '[16*]c1cccnc1', '[4*]CC[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[5*]NC(=S)S[11*]', ['4', '5']], ['[4*]CC[8*]', '[5*]NC(=S)S[11*]', ['4', '11']], ['[4*]CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccsc1', ['14', '16']]] |
COC(C)(C)CC(C)NC(=O)NCc1ccc(O)c(F)c1 | {
"ESOL (logS)": -7.3303026,
"LogP": 2.5341000000000005,
"Molecular Weight": 298.358,
"QED": 0.7555638636099554
} | C15H23FN2O3 | ['[3*]OC', '[4*]C(C)CC([4*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(O)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C(C)CC([4*])(C)C', ['3', '4']], ['[4*]C(C)CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(O)c(F)c1', ['8', '16']]] |
CSc1cc(C(=O)Oc2ccc(-n3cnnn3)cc2)ccn1 | {
"ESOL (logS)": -5.4737124,
"LogP": 1.9983999999999993,
"Molecular Weight": 313.34200000000004,
"QED": 0.4136349161459673
} | C14H11N5O2S | ['[11*]SC', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]SC', '[14*]c1cc([16*])ccn1', ['11', '14']]] |
Cn1c(SCC(=O)NC(C)(C#N)C2CC2)nc2ccccc21 | {
"ESOL (logS)": -6.651911200000001,
"LogP": 2.4738800000000003,
"Molecular Weight": 314.414,
"QED": 0.8607374860863704
} | C16H18N4OS | ['[14*]c1nc2ccccc2n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])(C)C#N', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])(C)C#N', '[15*]C1CC1', ['8', '15']], ['[11*]S[11*]', '[14*]c1nc2ccccc2n1C', ['11', '14']]] |
Cc1cc(CCc2cc(O)c(=O)[nH]n2)ccc1F | {
"ESOL (logS)": -4.345371999999999,
"LogP": 1.7082199999999998,
"Molecular Weight": 248.257,
"QED": 0.8685515118000944
} | C13H13FN2O2 | ['[16*]c1ccc(F)c(C)c1', '[8*]CC[8*]', '[14*]c1cc(O)c(=O)[nH]n1'] | [['[8*]CC[8*]', '[14*]c1cc(O)c(=O)[nH]n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccc(F)c(C)c1', ['8', '16']]] |
COC[C@]12CC[C@H]3OC1NC1[C@]34[C@@H]2[C@H](OC)[C@@]1(O)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O | {
"ESOL (logS)": -4.160355200000002,
"LogP": -0.7513999999999974,
"Molecular Weight": 423.5060000000002,
"QED": 0.4677305908150533
} | C22H33NO7 | ['[3*]OC', '[4*]C[8*]', '[15*][C@H]1C[C@@]2(O)[C@H]3[C@@H](O)[C@@H]1C[C@H]3[C@]13C4NC5O[C@@H]1CC[C@]5([15*])[C@H]3[C@H]([15*])[C@]42O', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[15*][C@H]1C[C@@]2(O)[C@H]3[C@@H](O)[C@@H]1C[C@H]3[C@]13C4NC5O[C@@H]1CC[C@]5([15*])[C@H]3[C@H]([15*])[C@]42O', ['3', '15']], ['[3*]OC', '[15*][C@H]1C[C@@]2(O)[C@H]3[C@@H](O)[C@@H]1C[C@H]3[C@]13C4NC5O[C@@H]1CC[C@]5([15*])[C@H]3[C@H]([15*])[C@]42O', ['3', '15']], ['[4*]C[... |
Cn1cc(CC(=O)NCCc2ccc(F)cc2)c2ccccc21 | {
"ESOL (logS)": -7.294150400000001,
"LogP": 3.2188000000000017,
"Molecular Weight": 310.372,
"QED": 0.7712006086604691
} | C19H19FN2O | ['[16*]c1cn(C)c2ccccc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cn(C)c2ccccc12', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1ccc(CC(=O)OC[C@H]2OC(=O)N[C@@H]2CN2CCN(c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -9.2674374,
"LogP": 2.0800999999999994,
"Molecular Weight": 439.5120000000002,
"QED": 0.6310536342758126
} | C24H29N3O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1NC(=O)O[C@@H]1[13*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[13*][C@H]1NC(=O)O[C@@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[13*]... |
CC(C)(C)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1 | {
"ESOL (logS)": -5.320053600000001,
"LogP": 3.687400000000003,
"Molecular Weight": 302.418,
"QED": 0.905520950338639
} | C18H26N2O2 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1ccccc1-n1cc(CN[C@H]2CCCN(c3ncccn3)C2)cn1 | {
"ESOL (logS)": -6.9578864000000005,
"LogP": 2.7293200000000004,
"Molecular Weight": 348.454,
"QED": 0.7682111018522915
} | C20H24N6 | ['[16*]c1ccccc1C', '[9*]n1cc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[5*]N1CCC[C@H]([15*])C1', '[14*]c1ncccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC[C@H]([15*])C1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC[C@H]([15*])C1', ['5', '15']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1C', ['9', '16']]] |
Cc1cc(=O)oc2cc(NC(=O)CCc3ccc(NC(=O)CC(C)(C)C)cc3)ccc12 | {
"ESOL (logS)": -9.671030400000003,
"LogP": 5.047420000000004,
"Molecular Weight": 420.5090000000002,
"QED": 0.5464766494787677
} | C25H28N2O4 | ['[16*]c1ccc2c(C)cc(=O)oc2c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCCCC1C(=O)N(O)C(=O)c2ccccc21 | {
"ESOL (logS)": -6.856876200000002,
"LogP": 3.1122000000000014,
"Molecular Weight": 261.321,
"QED": 0.5030828256463967
} | C15H19NO3 | ['CCCCCCC1C(=O)N(O)C(=O)c2ccccc21'] | [] |
CSc1sc(C(=O)N2CCOCC2)c2c1S(=O)(=O)N(C)c1ccccc1-2 | {
"ESOL (logS)": -5.200537400000002,
"LogP": 2.7479000000000013,
"Molecular Weight": 410.5420000000001,
"QED": 0.712477729378967
} | C17H18N2O4S3 | ['[11*]SC', '[14*]c1sc([14*])c2c1-c1ccccc1N(C)S2(=O)=O', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1sc([14*])c2c1-c1ccccc1N(C)S2(=O)=O', ['6', '14']], ['[11*]SC', '[14*]c1sc([14*])c2c1-c1ccccc1N(C)S2(=O)=O', ['11', '14']]] |
CC1c2[nH]c3ccccc3c2CCN1O | {
"ESOL (logS)": -2.3899993999999998,
"LogP": 2.4762000000000004,
"Molecular Weight": 202.25699999999995,
"QED": 0.6885144831356946
} | C12H14N2O | ['CC1c2[nH]c3ccccc3c2CCN1O'] | [] |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccncc2)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -4.3355938,
"LogP": -0.7875000000000008,
"Molecular Weight": 357.374,
"QED": 0.46156761997827384
} | C16H19N7O3 | ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
CCCCC[C@](C)(O)/C=C/[C@H]1C2CCC(C2)[C@@H]1C/C=C\CCCC(=O)O | {
"ESOL (logS)": -14.318396800000004,
"LogP": 5.737400000000005,
"Molecular Weight": 362.55400000000014,
"QED": 0.34379289914139083
} | C23H38O3 | ['[7*]=C[C@@](C)(O)CCCCC', '[7*]=C[C@H]1C2CCC(C2)[C@@H]1[15*]', '[7*]=CC[8*]', '[7*]=CCCCC(=O)O'] | [['[7*]=C[C@@](C)(O)CCCCC', '[7*]=C[C@H]1C2CCC(C2)[C@@H]1[15*]', ['7', '7']], ['[7*]=CC[8*]', '[7*]=CCCCC(=O)O', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C[C@H]1C2CCC(C2)[C@@H]1[15*]', ['8', '15']]] |
CC(C)N(Cc1ccc([N+](=O)[O-])cc1)Cn1nccc1-c1ccncc1 | {
"ESOL (logS)": -9.147224000000001,
"LogP": 3.7214000000000027,
"Molecular Weight": 351.41,
"QED": 0.47878294251507664
} | C19H21N5O2 | ['[4*]C(C)C', '[5*]N([5*])C[8*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[9*]n1nccc1[14*]', '[16*]c1ccncc1'] | [['[4*]C(C)C', '[5*]N([5*])C[8*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C[8*]', ['4', '5']], ['[5*]N([5*])C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']], ['[9*]n1nccc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
CCC1CCCCN1C(=O)c1ccc2c(c1)NC(=O)CS2 | {
"ESOL (logS)": -4.918738000000001,
"LogP": 3.1355000000000013,
"Molecular Weight": 304.4150000000001,
"QED": 0.9129408911638202
} | C16H20N2O2S | ['[8*]CC', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CS2'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CS2', ['6', '16']], ['[8*]CC', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
Cc1noc(C(C)C)c1C(=O)NCc1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -6.766910200000002,
"LogP": 2.4399200000000008,
"Molecular Weight": 336.41300000000007,
"QED": 0.905606384809274
} | C16H20N2O4S | ['[14*]c1onc(C)c1[16*]', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[8*]C(C)C', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']]] |
Cc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1 | {
"ESOL (logS)": -6.248129400000003,
"LogP": 4.953220000000005,
"Molecular Weight": 323.48400000000004,
"QED": 0.7823465943402574
} | C21H29N3 | ['[16*]c1ccc(C)cc1', '[15*]C1([15*])CCCCC1', '[14*]c1nnc2n1CCCCCC2'] | [['[14*]c1nnc2n1CCCCCC2', '[15*]C1([15*])CCCCC1', ['14', '15']], ['[15*]C1([15*])CCCCC1', '[16*]c1ccc(C)cc1', ['15', '16']]] |
ClC1=C(Cl)C(Cl)(C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl)C(Cl)=C1Cl | {
"ESOL (logS)": -8.389896,
"LogP": 7.725599999999999,
"Molecular Weight": 474.6400000000002,
"QED": 0.3412620690813264
} | C10Cl10 | ['ClC1=C(Cl)C(Cl)(C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl)C(Cl)=C1Cl'] | [] |
CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1cc(OC)ccc1Cl | {
"ESOL (logS)": -12.085643400000006,
"LogP": 7.0578000000000065,
"Molecular Weight": 465.03700000000015,
"QED": 0.37458982434256144
} | C28H33ClN2O2 | ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', '[8*]CC', '[5*]N(C)C1CCCc2nc([14*])cc([16*])c21', '[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', '[3*]OC'] | [['[3*]OC', '[5*]N(C)C1CCCc2nc([14*])cc([16*])c21', ['3', '16']], ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[5*]N(C)C1CCCc2nc([14*])cc([16*])c21', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[5*]N(C)... |
Cc1nc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)co1 | {
"ESOL (logS)": -3.7863834,
"LogP": 1.6703199999999996,
"Molecular Weight": 313.23900000000003,
"QED": 0.7488899978316944
} | C12H10F3N5O2 | ['[14*]c1coc(C)n1', '[8*]C[8*]', '[9*]n1c(=O)[nH]c2c(N)nc([14*])cc21', '[8*]C(F)(F)F'] | [['[8*]C[8*]', '[9*]n1c(=O)[nH]c2c(N)nc([14*])cc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1coc(C)n1', ['8', '14']], ['[8*]C(F)(F)F', '[9*]n1c(=O)[nH]c2c(N)nc([14*])cc21', ['8', '14']]] |
COc1ccc(CN(C)c2ncnc3c2CN(c2ccc(C)cn2)CC3)cc1 | {
"ESOL (logS)": -7.606214800000003,
"LogP": 3.3877200000000025,
"Molecular Weight": 375.47600000000017,
"QED": 0.6813717767131243
} | C22H25N5O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[5*]N1CCc2ncnc([14*])c2C1', '[14*]c1ccc(C)cn1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCc2ncnc([14*])c2C1', ['5', '14']], ['[5*]N1CCc2ncnc([14*])c2C1', '[14*]c1ccc(C)cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
N#CC(NS(=O)(=O)c1cccs1)c1cccs1 | {
"ESOL (logS)": -5.6494508,
"LogP": 2.352780000000001,
"Molecular Weight": 284.387,
"QED": 0.9365610574463025
} | C10H8N2O2S3 | ['[4*]C([8*])C#N', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', '[14*]c1cccs1'] | [['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[4*]C([8*])C#N', '[14*]c1cccs1', ['8', '14']]] |
CC1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)c1cccc(F)c1 | {
"ESOL (logS)": -6.421379800000001,
"LogP": 2.2136000000000005,
"Molecular Weight": 412.3890000000002,
"QED": 0.8348434865454709
} | C18H15F3N2O4S | ['[5*]N1CCC1([13*])C', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1F', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC1([13*])C', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1F', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC1([13*])C', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
COc1ccc2c(c1)cc(C(=O)N(C)CCCc1cnn(C)c1)n2C | {
"ESOL (logS)": -7.7145234,
"LogP": 2.6252000000000013,
"Molecular Weight": 340.42699999999996,
"QED": 0.6930527498082664
} | C19H24N4O2 | ['[3*]OC', '[14*]c1cc2cc([16*])ccc2n1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CCC[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1cc2cc([16*])ccc2n1C', ['3', '16']], ['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2n1C', ['6', '14']], ['[4*]CCC[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CCc1nc(CN2CCCC2C(=O)NC2CC2)cs1 | {
"ESOL (logS)": -6.1698908,
"LogP": 1.9484999999999997,
"Molecular Weight": 279.409,
"QED": 0.8957932267117352
} | C14H21N3OS | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
O=C1N=C(N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)OC1c1ccccc1 | {
"ESOL (logS)": -5.896627600000001,
"LogP": 2.637200000000001,
"Molecular Weight": 393.4180000000002,
"QED": 0.7525179293441854
} | C22H20FN3O3 | ['[5*]N1CCN(C2=NC(=O)C([13*])O2)CC1', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCN(C2=NC(=O)C([13*])O2)CC1', ['1', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', ['7', '7']], ['[5*]N1CCN(C2=NC(=O)C([13*])O2)CC1', '[16*]c1ccccc1', ['13', '16']]] |
COc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n2Cc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -7.490005200000003,
"LogP": 4.217600000000003,
"Molecular Weight": 402.4060000000002,
"QED": 0.5094047418457186
} | C23H18N2O5 | ['[3*]OC', '[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1ccc2c(c1)OCO2', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]OC', '[9*]n1c([14*])nc2cc([16*])ccc21', ['3', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
Cc1cc(C2CCCCN2C)ccc1-c1ccc(C(=O)N2CCc3cc4c(cc32)C2(CCN(C)CC2)CO4)cc1 | {
"ESOL (logS)": -9.135376000000008,
"LogP": 6.377520000000008,
"Molecular Weight": 535.7320000000005,
"QED": 0.39012092010070826
} | C35H41N3O2 | ['[16*]c1ccc([16*])c(C)c1', '[13*]C1CCCCN1C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCc2cc3c(cc21)C1(CCN(C)CC1)CO3'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc3c(cc21)C1(CCN(C)CC1)CO3', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[13*]C1CCCCN1C', '[16*]c1ccc([16*])c(C)c1', ['13', '16']], ['[16*]c1ccc([16*])c(C)c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Nc1cccc(Cl)c1Oc1ccc(CNc2ccccc2)cc1 | {
"ESOL (logS)": -8.579586200000001,
"LogP": 5.3266000000000036,
"Molecular Weight": 324.81100000000004,
"QED": 0.6237381168122255
} | C19H17ClN2O | ['[16*]c1c(N)cccc1Cl', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1c(N)cccc1Cl', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3c(Cl)cccc3c2=O)cc1 | {
"ESOL (logS)": -8.888587800000003,
"LogP": 4.815900000000003,
"Molecular Weight": 447.8340000000002,
"QED": 0.3462599693886071
} | C23H14ClN3O5 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[7*]=Cc1nc2c(Cl)cccc2c(=O)n1[9*]', '[7*]=Cc1cccc([N+](=O)[O-])c1'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1nc2c(Cl)cccc2c(=O)n1[9*]', '[7*]=Cc1cccc([N+](=O)[O-])c1', ['7', '7']], ['[7*]=Cc1nc2c(Cl)cccc2c(=O)n1[9*]', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1nccc2c3ccc(OCCCCn4c5ccccc5c5ccnc(-c6ccccc6Cl)c54)cc3n(CCCc3ccccc3)c12.Cl | {
"ESOL (logS)": -18.97939639999999,
"LogP": 11.235019999999984,
"Molecular Weight": 685.6989999999998,
"QED": 0.12734571182489535
} | C42H38Cl2N4O | ['[9*]n1c2cc([16*])ccc2c2ccnc(C)c21', '[3*]O[3*]', '[4*]CCCC[8*]', '[9*]n1c2ccccc2c2ccnc([14*])c21', '[16*]c1ccccc1Cl', '[8*]CCC[8*]', '[16*]c1ccccc1', 'Cl'] | [['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1c2cc([16*])ccc2c2ccnc(C)c21', ['3', '16']], ['[4*]CCCC[8*]', '[9*]n1c2ccccc2c2ccnc([14*])c21', ['8', '9']], ['[8*]CCC[8*]', '[9*]n1c2cc([16*])ccc2c2ccnc(C)c21', ['8', '9']], ['[8*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c2ccccc2c2ccnc([14*])c21',... |
c1ccc2c(c1)nc1n2CCS1 | {
"ESOL (logS)": -2.0841727999999997,
"LogP": 2.1419999999999995,
"Molecular Weight": 176.24399999999997,
"QED": 0.6117264540936157
} | C9H8N2S | ['c1ccc2c(c1)nc1n2CCS1'] | [] |
CCNC(=O)Nc1cc2oc3ccccc3c2cc1OC | {
"ESOL (logS)": -5.846433000000001,
"LogP": 3.7360000000000024,
"Molecular Weight": 284.315,
"QED": 0.7698121645486014
} | C16H16N2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc2oc3ccccc3c2cc1[16*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2oc3ccccc3c2cc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc2oc3ccccc3c2cc1[16*]', ['5', '16']]] |
N=C(N)N1C(CCc2ccccc2)CCC1Cc1ccccc1 | {
"ESOL (logS)": -7.508807300000001,
"LogP": 3.588370000000002,
"Molecular Weight": 307.441,
"QED": 0.6549701590205842
} | C20H25N3 | ['[13*]C1CCC([13*])N1C(=N)N', '[8*]CC[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[13*]C1CCC([13*])N1C(=N)N', ['8', '13']], ['[8*]C[8*]', '[13*]C1CCC([13*])N1C(=N)N', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(-n2nccc2NC(=O)c2ncn(-c3ccccc3)n2)nn1 | {
"ESOL (logS)": -5.4897384,
"LogP": 1.8037199999999998,
"Molecular Weight": 346.35400000000004,
"QED": 0.6042485043885916
} | C17H14N8O | ['[14*]c1ccc(C)nn1', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cnc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])n1', ['6', '14']], ['[9*]n1nccc1[14*]', '[14*]c1ccc(C)nn1', ['9', '14']], ['[9*]n1cnc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
CN1CC(Cc2ccccc2)(c2ccc(F)c(OCCN(C)S(=O)(=O)c3cn(C)cn3)c2)C1 | {
"ESOL (logS)": -10.725331200000003,
"LogP": 2.6846000000000005,
"Molecular Weight": 472.58600000000024,
"QED": 0.47912874156993046
} | C24H29FN4O3S | ['[15*]C1([15*])CN(C)C1', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(F)c([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cn(C)cn1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[8*]C[8*]', '[15*]C1([15*])CN(C)C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[15*]C1([15*])CN(C)C... |
COCC(C)(C)CN(C)c1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1 | {
"ESOL (logS)": -14.213613000000004,
"LogP": 7.156920000000006,
"Molecular Weight": 602.0570000000002,
"QED": 0.18907221629805798
} | C30H31ClF3N5O3 | ['[3*]OC', '[4*]CC(C)(C)C[4*]', '[5*]N([5*])C', '[14*]c1nc2c([16*])cc([16*])cc2[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1C', '[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*]CC(C)(C)C[4*]', ['3', '4']], ['[4*]CC(C)(C)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc2c([16*])cc([16*])cc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[5*]N[5*]', '... |
CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)C1=O | {
"ESOL (logS)": -5.718169800000002,
"LogP": 0.7934000000000002,
"Molecular Weight": 464.5690000000002,
"QED": 0.7142504056653085
} | C20H24N4O5S2 | ['[5*]N1CCC2(CC1)C(=O)N(C)CN2[5*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc(S(N)(=O)=O)cc1'] | [['[5*]N1CCC2(CC1)C(=O)N(C)CN2[5*]', '[12*]S(=O)(=O)c1ccc(S(N)(=O)=O)cc1', ['5', '12']], ['[5*]N1CCC2(CC1)C(=O)N(C)CN2[5*]', '[16*]c1ccccc1', ['5', '16']]] |
NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)O)cc1 | {
"ESOL (logS)": -5.692529800000003,
"LogP": -2.6191999999999966,
"Molecular Weight": 372.3590000000001,
"QED": 0.330413399738889
} | C13H16N4O7S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[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*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1', ['6', ... |
CCOC(=O)c1c(N)oc2c1c(Sc1ccc(F)c(F)c1)c(O)c1ncncc12 | {
"ESOL (logS)": -7.417873600000003,
"LogP": 4.2699000000000025,
"Molecular Weight": 417.39300000000014,
"QED": 0.47369478054987574
} | C19H13F2N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(N)oc2c1c([16*])c(O)c1ncncc12', '[11*]S[11*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1c(N)oc2c1c([16*])c(O)c1ncncc12', ['6', '16']], ['[11*]S[11*]', '[16*]c1c(N)oc2c1c([16*])c(O)c1ncncc12', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccc(F)c(F)c1', ['11', '16']]] |
c1ccc(-c2cc(-c3cccs3)nc3c2COc2ccccc2-3)nc1 | {
"ESOL (logS)": -6.600867600000001,
"LogP": 5.431500000000003,
"Molecular Weight": 342.423,
"QED": 0.4869670134878871
} | C21H14N2OS | ['[14*]c1ccccn1', '[14*]c1cc([16*])c2c(n1)-c1ccccc1OC2', '[14*]c1cccs1'] | [['[14*]c1cc([16*])c2c(n1)-c1ccccc1OC2', '[14*]c1cccs1', ['14', '14']], ['[14*]c1ccccn1', '[14*]c1cc([16*])c2c(n1)-c1ccccc1OC2', ['14', '16']]] |
CC(C)C(C)NC(=O)COc1ccccc1Cl | {
"ESOL (logS)": -6.741704,
"LogP": 2.879500000000001,
"Molecular Weight": 255.745,
"QED": 0.878700524422573
} | C13H18ClNO2 | ['[4*]C(C)C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[4*]C(C)C(C)C', '[5*]N[5*]', ['4', '5']]] |
CCOc1ncccc1C(=O)NCc1cccc(N2CCCC2=O)c1 | {
"ESOL (logS)": -7.652622000000001,
"LogP": 2.5371000000000006,
"Molecular Weight": 339.39500000000015,
"QED": 0.8777897768543307
} | C19H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1',... |
COCCN1CCN(C(=O)Cc2cc(-c3ccccc3)on2)CC1=O | {
"ESOL (logS)": -6.835793600000001,
"LogP": 1.2012999999999998,
"Molecular Weight": 343.3830000000001,
"QED": 0.7877447040590368
} | C18H21N3O4 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', '[1*]C(=O)C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']], ['[1*]C(=O)C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
CCOC1CCC2C1OCCN2Cc1ccc2ccccc2n1 | {
"ESOL (logS)": -6.364913600000001,
"LogP": 3.0031000000000017,
"Molecular Weight": 312.413,
"QED": 0.8690816443082199
} | C19H24N2O2 | ['[4*]CC', '[3*]O[3*]', '[5*]N1CCOC2C([15*])CCC21', '[4*]C[8*]', '[14*]c1ccc2ccccc2n1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCOC2C([15*])CCC21', ['3', '15']], ['[4*]C[8*]', '[5*]N1CCOC2C([15*])CCC21', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc2ccccc2n1', ['8', '14']]] |
COc1cccc(OC)c1C1CCCC(=O)N1Cc1cnc(OC(F)F)c(C)c1 | {
"ESOL (logS)": -9.895184400000002,
"LogP": 4.262420000000003,
"Molecular Weight": 406.42900000000003,
"QED": 0.6875731087883143
} | C21H24F2N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[10*]N1C(=O)CCCC1[13*]', '[8*]C[8*]', '[14*]c1ncc([16*])cc1C', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[14*]c1ncc([16*])cc1C', ['3', '14']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[8*]C[8*]', '[10*]N1C(=O)CCCC1[13*]', ['8', '10']], ['[8*]C[8*]', '[14*]c1ncc([16*])cc1C', ['8', '16']], ['[10*]N1C(=O)CCCC1[13*]', '[16*]c1cccc([16*])c1[1... |
CCOCC(=O)Nc1cc(-n2nnnc2C2CC2)ccc1F | {
"ESOL (logS)": -6.752834599999999,
"LogP": 1.6537999999999993,
"Molecular Weight": 305.313,
"QED": 0.8773098148042984
} | C14H16FN5O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(F)c([16*])c1', ['9', '16']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['14', '15']]] |
Cc1cc(C)cc(NC(=O)CCOc2ccccc2)c1 | {
"ESOL (logS)": -7.349888000000002,
"LogP": 3.7110400000000023,
"Molecular Weight": 269.344,
"QED": 0.8981971804947618
} | C17H19NO2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']]] |
O=C(O)CC(CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -9.212213400000001,
"LogP": 4.824700000000003,
"Molecular Weight": 337.202,
"QED": 0.7686952792522561
} | C17H14Cl2O3 | ['[6*]C(=O)CC([8*])CC(=O)O', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)CC([8*])CC(=O)O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[6*]C(=O)CC([8*])CC(=O)O', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COc1ccc(-c2nn(CC3CCNCC3)c3ncnc(N)c23)cc1C | {
"ESOL (logS)": -5.898176,
"LogP": 2.3921200000000002,
"Molecular Weight": 352.44200000000006,
"QED": 0.7491336129372287
} | C19H24N6O | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[9*]n1nc([14*])c2c(N)ncnc21', '[8*]C[8*]', '[15*]C1CCNCC1'] | [['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1nc([14*])c2c(N)ncnc21', ['8', '9']], ['[8*]C[8*]', '[15*]C1CCNCC1', ['8', '15']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc([16*])c(C)c1', ['14', '16']]] |
CN1C(=O)C[C@@](CC(=O)N2CCN(c3ccccc3O)CC2)(c2ccccc2Cl)C1=O | {
"ESOL (logS)": -6.662803000000002,
"LogP": 2.4110000000000005,
"Molecular Weight": 441.91500000000025,
"QED": 0.7367717879807851
} | C23H24ClN3O4 | ['[15*]C1([15*])CC(=O)N(C)C1=O', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1([15*])CC(=O)N(C)C1=O', ['8', '15']], ['[15*]C1([15*])CC(=O)N(C)C1=O', '[16*]c1ccccc1Cl', ['15', '16']]] |
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