smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C=C1[C@@H](CO)O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@H]1O | {
"ESOL (logS)": -1.4297114,
"LogP": -1.2024999999999988,
"Molecular Weight": 278.27199999999993,
"QED": 0.5008790469122586
} | C11H14N6O3 | ['[13*][C@@H]1O[C@H]([13*])C(=C)[C@H]1O', '[8*]CO', '[9*]n1cnc2c(N)nc(N)nc21'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])C(=C)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)nc(N)nc21', '[13*][C@@H]1O[C@H]([13*])C(=C)[C@H]1O', ['9', '13']]] |
CCCCN(C)C(=O)Nc1cc(C(=O)NC2CC2)ccc1C | {
"ESOL (logS)": -7.882259800000001,
"LogP": 3.1510200000000017,
"Molecular Weight": 303.406,
"QED": 0.8477600793151078
} | C17H25N3O2 | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ... |
CC(OC(=O)c1cccnc1)C(=O)Nc1ccc(Cl)cn1 | {
"ESOL (logS)": -5.7572902,
"LogP": 2.314,
"Molecular Weight": 305.72099999999995,
"QED": 0.8766628038255284
} | C14H12ClN3O3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
Cl.O=C1OC(CCCl)(c2ccccc2)CC1CN1CCOCC1 | {
"ESOL (logS)": -7.291319200000002,
"LogP": 2.8279000000000005,
"Molecular Weight": 360.28100000000023,
"QED": 0.5980247213719516
} | C17H23Cl2NO3 | ['Cl', '[13*]C1([13*])CC([15*])C(=O)O1', '[8*]CCCl', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]CCCl', '[13*]C1([13*])CC([15*])C(=O)O1', ['8', '13']], ['[4*]C[8*]', '[13*]C1([13*])CC([15*])C(=O)O1', ['8', '15']], ['[13*]C1([13*])CC([15*])C(=O)O1', '[16*]c1ccccc1', ['13', '16']]] |
[C-]#[N+]c1cccc(-c2cnc(C(=O)NCC(=O)OC)c(O)c2)c1 | {
"ESOL (logS)": -5.469949099999999,
"LogP": 1.90779,
"Molecular Weight": 311.29699999999997,
"QED": 0.6643667330677755
} | C16H13N3O4 | ['[5*][N+]#[C-]', '[16*]c1cccc([16*])c1', '[14*]c1ncc([16*])cc1O', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*][N+]#[C-]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cc1O', ['6', '14']], ['[16*]c1cccc([16*])c1', '[14*]c1ncc([16*])cc1O', ['16', '16']]] |
NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1 | {
"ESOL (logS)": -5.3663778,
"LogP": 1.4534,
"Molecular Weight": 351.40900000000005,
"QED": 0.5673427576901685
} | C14H13N3O4S2 | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]NC(=S)N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1'] | [['[1*]C(=O)C=[7*]', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', ['7', '7']]] |
Cc1cc(C(=O)Oc2cccc(C(=O)N(C)C)c2)nn1-c1ccccc1 | {
"ESOL (logS)": -6.590301600000002,
"LogP": 3.101720000000002,
"Molecular Weight": 349.39000000000004,
"QED": 0.5362319751277623
} | C20H19N3O3 | ['[9*]n1nc([14*])cc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1nc([14*])cc1C', '[16*]c1ccccc1', ['9', '16']]] |
COC(=O)c1ccc2c3c(c(CC(C)OCc4ccccc4)cc2c1)C(=O)NC3=O | {
"ESOL (logS)": -8.689704800000001,
"LogP": 3.6578000000000026,
"Molecular Weight": 403.4340000000001,
"QED": 0.5018071843919173
} | C24H21NO5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc2c3c(c([16*])cc2c1)C(=O)NC3=O', '[4*]C(C)C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc2c3c(c([16*])cc2c1)C(=O)NC3=O', ['6', '16']], ['[4*]C(C)C[8*]', '[16*]c1ccc2c3c(c([16*])cc2c1)C(=O)NC3=O', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(OC(F)F)c(CN2CCC([NH+]3CCC[C@@H]3C)CC2)c1 | {
"ESOL (logS)": -7.102242600000002,
"LogP": 2.628020000000001,
"Molecular Weight": 339.45000000000016,
"QED": 0.8881334638925312
} | C19H29F2N2O+ | ['[16*]c1ccc(C)cc1[16*]', '[3*]OC(F)F', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[5*][NH+]1CCC[C@@H]1C'] | [['[3*]OC(F)F', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*][NH+]1CCC[C@@H]1C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
Nc1ncnc2c1ncn2C1O[C@H](CNC(=O)CCCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -7.296837200000002,
"LogP": -0.803699999999999,
"Molecular Weight": 510.51100000000025,
"QED": 0.22222067360711842
} | C23H26N8O6 | ['[9*]n1cnc2c(N)ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', '[16*]c1cccc2c1CNC2=O'] | [['[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1CNC2=O', ['5', '16']], ['[4*]C[8*]', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)... |
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1C=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O | {
"ESOL (logS)": -32.255076200000005,
"LogP": 0.8071999999999995,
"Molecular Weight": 1375.5710000000008,
"QED": 0.01150805287340252
} | C72H87FN14O13 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccc(F... | [['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5'... |
O=C(CCc1nc2ccccc2o1)N1CCCCC1Cn1cccn1 | {
"ESOL (logS)": -7.222214200000001,
"LogP": 3.0382000000000016,
"Molecular Weight": 338.411,
"QED": 0.7171539879229448
} | C19H22N4O2 | ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2o1', '[5*]N1CCCCC1[13*]', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2o1', ['8', '14']]] |
O=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -7.594076800000002,
"LogP": 4.2965000000000035,
"Molecular Weight": 379.23900000000003,
"QED": 0.7436394202294951
} | C19H16Cl2O4 | ['[15*][C@H]1COC(=O)[C@@H]1[15*]', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[8*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[8*]C[8*]', '[15*][C@H]1COC(=O)[C@@H]1[15*]', ['8', '15']], ['[8*]C[8*]', '[15*][C@H]1COC(=O)[C@@H]1[15*]', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
COCCCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21 | {
"ESOL (logS)": -8.847804800000002,
"LogP": 1.4138000000000004,
"Molecular Weight": 439.5340000000003,
"QED": 0.6229154669513132
} | C20H29N3O6S | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2cc(S([12*])(=O)=O)ccc21', '[5*]N1CC(C)CC(C)C1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC(C)CC(C)C1', '[9*]n1c(=O)oc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2cc(S([12*])(=O)=O)ccc21', ['8', '9']]] |
C/C(=N\NC(=O)c1ccccc1C)c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -6.239395400000001,
"LogP": 3.057220000000002,
"Molecular Weight": 297.314,
"QED": 0.5344270519653205
} | C16H15N3O3 | ['[6*]C(=O)N/N=C(\\C)c1cccc([N+](=O)[O-])c1', '[16*]c1ccccc1C'] | [['[6*]C(=O)N/N=C(\\C)c1cccc([N+](=O)[O-])c1', '[16*]c1ccccc1C', ['6', '16']]] |
CC(=O)N1CCC(C(=O)NCc2ccccc2Br)CC1 | {
"ESOL (logS)": -5.4292386,
"LogP": 2.3237999999999994,
"Molecular Weight": 339.23300000000006,
"QED": 0.918900532566227
} | C15H19BrN2O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Br'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1Br', ['8', '16']]] |
CC(C)c1cccc(S(=O)(=O)NCc2ncn(C)n2)c1 | {
"ESOL (logS)": -5.861866000000001,
"LogP": 1.4170000000000003,
"Molecular Weight": 294.38,
"QED": 0.9044035599376814
} | C13H18N4O2S | ['[8*]C(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[8*]C(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['8', '16']]] |
CN1CCN(c2ccc(-c3nc(N(C)C)c4c(n3)N(CCCN3CCCC3)CC4)cc2)CC1 | {
"ESOL (logS)": -9.115985400000003,
"LogP": 2.809800000000001,
"Molecular Weight": 449.64700000000045,
"QED": 0.6438706818689667
} | C26H39N7 | ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', '[5*]N1CCc2c([14*])nc([14*])nc21', '[5*]N(C)C', '[4*]CCC[4*]', '[5*]N1CCCC1'] | [['[4*]CCC[4*]', '[5*]N1CCc2c([14*])nc([14*])nc21', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N(C)C', '[5*]N1CCc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCc2c([14*])nc([14*])nc21', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O/N=N/c1ccc(-c2ccccc2)cn1 | {
"ESOL (logS)": -4.320665600000002,
"LogP": 3.2215000000000016,
"Molecular Weight": 199.213,
"QED": 0.5958758602655789
} | C11H9N3O | ['[16*]c1ccc(/N=N/O)nc1', '[16*]c1ccccc1'] | [['[16*]c1ccc(/N=N/O)nc1', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)(C)C(=O)NCC(=O)N1CCC(CC(N)=O)CC1 | {
"ESOL (logS)": -4.392407400000001,
"LogP": 0.26270000000000115,
"Molecular Weight": 283.372,
"QED": 0.7749637385307886
} | C14H25N3O3 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[8*]CC(N)=O'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(O)=C1\C(=O)NC(C(O)c2ccc(O)cc2)C1=O | {
"ESOL (logS)": -11.426028400000003,
"LogP": 4.436200000000005,
"Molecular Weight": 439.55200000000013,
"QED": 0.19699919673373315
} | C26H33NO5 | ['[7*]=C[C@H](C)C[C@H](C)CC', '[7*]=CC(=[7*])C', '[7*]=CC=[7*]', '[7*]=CC(=[7*])O', '[7*]=C1C(=O)NC([13*])C1=O', '[8*]C([8*])O', '[16*]c1ccc(O)cc1'] | [['[7*]=C[C@H](C)C[C@H](C)CC', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=CC(=[7*])O', ['7', '7']], ['[7*]=CC(=[7*])O', '[7*]=C1C(=O)NC([13*])C1=O', ['7', '7']], ['[8*]C([8*])O', '[7*]=C1C(=O)NC([13*])C1=O', ['8', '13']], ['[8*]C([8*])O', '[16*]c1ccc(O)cc1', ... |
COc1ccc(N)cc1CNc1nn(C)c(=O)n(C)c1=O | {
"ESOL (logS)": -3.7457252000000003,
"LogP": -0.3180999999999996,
"Molecular Weight": 291.31100000000004,
"QED": 0.748286909289265
} | C13H17N5O3 | ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nn(C)c(=O)n(C)c1=O'] | [['[3*]OC', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nn(C)c(=O)n(C)c1=O', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(N)cc1[16*]', ['8', '16']]] |
Cc1ccccc1C1CN(c2cnn(C)c(=O)c2Cl)CCO1 | {
"ESOL (logS)": -4.434323000000001,
"LogP": 2.3200200000000004,
"Molecular Weight": 319.7920000000001,
"QED": 0.8520692959094397
} | C16H18ClN3O2 | ['[16*]c1ccccc1C', '[5*]N1CCOC([13*])C1', '[16*]c1cnn(C)c(=O)c1Cl'] | [['[5*]N1CCOC([13*])C1', '[16*]c1cnn(C)c(=O)c1Cl', ['5', '16']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccccc1C', ['13', '16']]] |
O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -4.260439800000001,
"LogP": -0.9407999999999987,
"Molecular Weight": 318.2490000000001,
"QED": 0.3655998959924614
} | C12H10N6O5 | ['[8*]CC(=O)N/N=C/c1cccc([N+](=O)[O-])c1', '[14*]c1n[nH]c(=O)[nH]c1=O'] | [['[8*]CC(=O)N/N=C/c1cccc([N+](=O)[O-])c1', '[14*]c1n[nH]c(=O)[nH]c1=O', ['8', '14']]] |
CCCC(NC(N)=O)C(=O)NC(C)Cc1c(Cl)cccc1Cl | {
"ESOL (logS)": -8.6496876,
"LogP": 2.877600000000002,
"Molecular Weight": 346.25800000000004,
"QED": 0.7092505569667011
} | C15H21Cl2N3O2 | ['[1*]C(=O)C([4*])CCC', '[5*]N[5*]', '[1*]C(N)=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
CC(C)Cn1cncc1CNC(=O)c1cc(-c2ccccc2O)n[nH]1 | {
"ESOL (logS)": -7.4720978,
"LogP": 2.5648000000000004,
"Molecular Weight": 339.399,
"QED": 0.642960762981063
} | C18H21N5O2 | ['[8*]CC(C)C', '[9*]n1cncc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CC(C)C', '[9*]n1cncc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cncc1[14*]', ['8', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1O', ['14', '16']]] |
CCN(CC1CC1)C(=O)C1(c2ccc(F)cc2F)CCOCC1 | {
"ESOL (logS)": -7.474019600000002,
"LogP": 3.2715000000000023,
"Molecular Weight": 323.38300000000015,
"QED": 0.8321816667330072
} | C18H23F2NO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccc(F)cc1F', ['15', '16']]] |
O=[N+]([O-])c1cccc2nnccc12 | {
"ESOL (logS)": -2.3708514,
"LogP": 1.5379999999999998,
"Molecular Weight": 175.147,
"QED": 0.486508658954256
} | C8H5N3O2 | ['O=[N+]([O-])c1cccc2nnccc12'] | [] |
Cn1c(-c2nc(C(=O)NC(C)(C)CO)cs2)cc2ccccc21 | {
"ESOL (logS)": -6.14601,
"LogP": 2.802500000000001,
"Molecular Weight": 329.42500000000007,
"QED": 0.7732983464819619
} | C17H19N3O2S | ['[14*]c1cc2ccccc2n1C', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1cc2ccccc2n1C', '[14*]c1csc([14*])n1', ['14', '14']]] |
CCCNC(=O)c1cccc(NCc2nnc(C3CCC3)o2)c1 | {
"ESOL (logS)": -8.453281800000001,
"LogP": 3.0890000000000013,
"Molecular Weight": 314.3890000000001,
"QED": 0.8206454339840636
} | C17H22N4O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[15*]C1CCC1',... |
COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1 | {
"ESOL (logS)": -9.022135,
"LogP": 2.512200000000001,
"Molecular Weight": 345.39500000000004,
"QED": 0.7421327269200063
} | C19H23NO5 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1COc2ccccc2O1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1COc2c... |
CNC(=O)C1CCCCN1C(=O)CSc1nc(C)cc(C)n1 | {
"ESOL (logS)": -5.230053999999999,
"LogP": 1.312639999999999,
"Molecular Weight": 322.434,
"QED": 0.6681268508073374
} | C15H22N4O2S | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)cc(C)n1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)n1', ['11', '14']]] |
O=C(Nc1ccc(F)cc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1 | {
"ESOL (logS)": -9.9646826,
"LogP": 5.351900000000001,
"Molecular Weight": 426.28800000000007,
"QED": 0.6125001106384184
} | C17H13F7N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]O[3*]', '[4*]CC(F)(F)F', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc... |
CC(C)C(C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1ccccc1 | {
"ESOL (logS)": -12.575695600000003,
"LogP": 4.719880000000005,
"Molecular Weight": 423.5760000000001,
"QED": 0.5543598085033163
} | C26H34FN3O | ['[4*]CCCC([8*])(C#N)C(C)C', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CCCC([8*])(C#N)C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCC([8*])(C#N)C(C)C', '[16*]c1ccccc1', ['8', '16']]] |
CCC(C)C(NC(=O)COc1ccc(C=O)cc1)C(=O)OC | {
"ESOL (logS)": -8.2660792,
"LogP": 1.5817999999999999,
"Molecular Weight": 307.34600000000006,
"QED": 0.5823005245381446
} | C16H21NO5 | ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(C=O)cc1', '[3*]OC'] | [['[1*]C(=O)C([4*])C(C)CC', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C=O)cc1', ['3', '16']], ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', ['4', '5']]] |
COc1ccc2c(c1)c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1 | {
"ESOL (logS)": -9.095351800000003,
"LogP": 4.924320000000004,
"Molecular Weight": 459.52100000000013,
"QED": 0.4601655185766052
} | C27H26FN3O3 | ['[3*]OC', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N1CCNCC1', '[3*]O[3*]', '[16*]c1cc(F)ccc1C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCNCC1', ['1', '5']], ['[3*]O[3*]', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', ['3', '14']], ['[3*]OC', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(F)ccc1C', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', ['6', '16']], ['[9*]n1c([1... |
CC1CCc2c(C(=O)N(C)C(C)C)csc2C1 | {
"ESOL (logS)": -4.859228000000002,
"LogP": 3.3533000000000026,
"Molecular Weight": 251.39499999999998,
"QED": 0.7890560418045967
} | C14H21NOS | ['[16*]c1csc2c1CCC(C)C2', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1csc2c1CCC(C)C2', ['6', '16']]] |
NC(=O)C1CCCCN1C(=O)c1ccc(Cl)c(N)c1 | {
"ESOL (logS)": -3.6201925999999998,
"LogP": 1.4021999999999997,
"Molecular Weight": 281.74300000000005,
"QED": 0.8031388934374881
} | C13H16ClN3O2 | ['[6*]C(N)=O', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1', ['6', '16']]] |
Nc1ccc2c(c1)nc(CO)n2CCc1ccccc1 | {
"ESOL (logS)": -5.5441634,
"LogP": 2.3535000000000004,
"Molecular Weight": 267.332,
"QED": 0.7131605590257247
} | C16H17N3O | ['[9*]n1c([14*])nc2cc(N)ccc21', '[8*]CO', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[9*]n1c([14*])nc2cc(N)ccc21', ['8', '9']], ['[8*]CO', '[9*]n1c([14*])nc2cc(N)ccc21', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)NC(C)CCCO)cc1Br | {
"ESOL (logS)": -7.4187528,
"LogP": 2.1968200000000007,
"Molecular Weight": 336.251,
"QED": 0.8369286402115503
} | C12H18BrNO3S | ['[12*]S(=O)(=O)c1ccc(C)c(Br)c1', '[5*]N[5*]', '[4*]C(C)CCCO'] | [['[4*]C(C)CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(Br)c1', ['5', '12']]] |
Cc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(O)c1C | {
"ESOL (logS)": -5.410718600000001,
"LogP": 1.5864399999999999,
"Molecular Weight": 334.3970000000001,
"QED": 0.7883556204641897
} | C16H18N2O4S | ['[16*]c1ccc(C)c(C)c1O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
CCN(CC(=O)N(C)C)C(=O)c1cn(-c2ccccc2Cl)nn1 | {
"ESOL (logS)": -6.218659000000001,
"LogP": 1.4709999999999994,
"Molecular Weight": 335.7950000000001,
"QED": 0.8292482033654259
} | C15H18ClN5O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1Cl', ['9', '16']]] |
CCOc1ccc(OCc2c(C#N)nnn2CC(C)C)cc1 | {
"ESOL (logS)": -8.2398368,
"LogP": 2.783480000000001,
"Molecular Weight": 300.362,
"QED": 0.785814578151337
} | C16H20N4O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1nnc(C#N)c1[14*]', '[8*]CC(C)C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC(C)C', '[9*]n1nnc(C#N)c1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnc(C#N)c1[14*]', ['8', '14']]] |
O=C(NCCCOCC1CCOC1)c1cc2ccc(Cl)cc2[nH]1 | {
"ESOL (logS)": -8.6646868,
"LogP": 2.994300000000001,
"Molecular Weight": 336.819,
"QED": 0.7639448428672169
} | C17H21ClN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCOC1', '[14*]c1cc2ccc(Cl)cc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccc(Cl)cc2[nH]1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCO)C[C@H]1CN1CC[C@H](O)C1 | {
"ESOL (logS)": -7.097151800000001,
"LogP": 1.1076,
"Molecular Weight": 416.3490000000003,
"QED": 0.7275742981669061
} | C19H27Cl2N3O3 | ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N1CCN([5*])[C@H]([13*])C1', '[4*]CCO', '[4*]C[8*]', '[5*]N1CC[C@H](O)C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])[C@H]([13*])C1', ['1', '5']], ['[4*]CCO', '[5*]N1CCN([5*])[C@H]([13*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[C@H](O)C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])[C@H]([13*])C1', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
Cc1nnc(-c2cscc2-c2ccc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4ccccc43)cc2)o1 | {
"ESOL (logS)": -10.774954800000005,
"LogP": 4.865120000000004,
"Molecular Weight": 529.6660000000004,
"QED": 0.35322465030236894
} | C29H31N5O3S | ['[14*]c1nnc(C)o1', '[16*]c1cscc1[16*]', '[16*]c1ccc([16*])cc1', '[8*]CN1C(=O)[C@H]([15*])CCc2ccccc21', '[5*]N[5*]', '[1*]C(=O)CC(C)(C)N'] | [['[1*]C(=O)CC(C)(C)N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[8*]CN1C(=O)[C@H]([15*])CCc2ccccc21', ['5', '15']], ['[8*]CN1C(=O)[C@H]([15*])CCc2ccccc21', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nnc(C)o1', '[16*]c1cscc1[16*]', ['14', '16']], ['[16*]c1cscc1[16*]', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Cc1noc(C)c1C(C)C(=O)Nc1cccc(-c2cn[nH]c2)c1 | {
"ESOL (logS)": -6.485169600000001,
"LogP": 3.4237400000000013,
"Molecular Weight": 310.35699999999997,
"QED": 0.7730308331722513
} | C17H18N4O2 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C([8*])C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1cn[nH]c1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[16*]c1c(C)noc1C', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cn[nH]c1', ['16', '16']]] |
C[C@H]1COCCN1c1cc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nn2ccnc12 | {
"ESOL (logS)": -7.174852800000002,
"LogP": 3.660400000000002,
"Molecular Weight": 429.4840000000001,
"QED": 0.5139577047803544
} | C23H23N7O2 | ['[5*]N1CCOC[C@@H]1C', '[14*]c1cc([16*])c2nccn2n1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOC[C@@H]1C', '[14*]c1cc([16*])c2nccn2n1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[14*]c1cc([16*])c2nccn2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC1=CC(C)(C)Nc2ccc(-c3sc(C#N)cc3Br)cc21 | {
"ESOL (logS)": -6.1073188000000025,
"LogP": 5.656680000000003,
"Molecular Weight": 359.29200000000003,
"QED": 0.7134617863546154
} | C17H15BrN2S | ['[16*]c1ccc2c(c1)C(C)=CC(C)(C)N2', '[14*]c1sc(C#N)cc1Br'] | [['[14*]c1sc(C#N)cc1Br', '[16*]c1ccc2c(c1)C(C)=CC(C)(C)N2', ['14', '16']]] |
Nc1ccc(NC(=O)c2cccc(O)c2)cc1C(F)(F)F | {
"ESOL (logS)": -4.805402600000001,
"LogP": 3.2455000000000007,
"Molecular Weight": 296.248,
"QED": 0.7446055662969315
} | C14H11F3N2O2 | ['[16*]c1ccc(N)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(O)c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(N)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(O)c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(N)c([16*])c1', ['8', '16']]] |
COc1cccc(C(=O)N(C)C(C#N)c2ccccc2)c1 | {
"ESOL (logS)": -6.250237800000001,
"LogP": 3.0320800000000014,
"Molecular Weight": 280.327,
"QED": 0.8646276146730637
} | C17H16N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C([8*])C#N', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])C#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])C#N', '[16*]c1ccccc1', ['8', '16']]] |
O=C(c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 | {
"ESOL (logS)": -10.479569000000001,
"LogP": 4.846300000000004,
"Molecular Weight": 582,
"QED": 0.44795734643362234
} | C26H23ClF3N3O5S | ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([... |
COCC(=O)NCC#CCOc1cccc(Br)c1 | {
"ESOL (logS)": -6.2155676,
"LogP": 1.5938999999999994,
"Molecular Weight": 312.163,
"QED": 0.8401972019467311
} | C13H14BrNO3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC#CC[4*]', '[3*]O[3*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Br)c1', ['3', '16']], ['[4*]CC#CC[4*]', '[5*]N[5*]', ['4', '5']]] |
Cc1cnc(SCc2cnc(C)nc2N)nc1 | {
"ESOL (logS)": -4.2389296,
"LogP": 1.7579399999999996,
"Molecular Weight": 247.32700000000003,
"QED": 0.6574570378768541
} | C11H13N5S | ['[14*]c1ncc(C)cn1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cnc(C)nc1N'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cnc(C)nc1N', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncc(C)cn1', ['11', '14']]] |
COc1cc(CC(=O)NC/C(=C\Cc2ccccc2)COC(=O)C(C)(C)C)ccc1O | {
"ESOL (logS)": -11.081532000000005,
"LogP": 3.817900000000004,
"Molecular Weight": 425.52500000000026,
"QED": 0.47131744871996106
} | C25H31NO5 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC(=[7*])C[4*]', '[7*]=CC[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=[7*])C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]CC(=[7*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=[7*])C[4*]', '[7*]=CC[8*]', ['7', '7']], ['[1*]C(=O)C[8*]', '[16*]... |
C=Cc1ccsc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC | {
"ESOL (logS)": -9.714741400000003,
"LogP": 4.272300000000003,
"Molecular Weight": 418.90200000000016,
"QED": 0.5594573908704302
} | C20H19ClN2O4S | ['[14*]c1sccc1C=C', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]CC[8*]', '[16*]c1c(O)cc(O)c(Cl)c1[16*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1c(O)cc(O)c(Cl)c1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1sccc1C=C', ['8', '14']], ['[8*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]CC[8*]', '[16*]c1c(O)cc(O)c(Cl)c1[16*]', ['8', '16']]] |
CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1 | {
"ESOL (logS)": -12.582792400000006,
"LogP": 4.776800000000004,
"Molecular Weight": 559.5820000000003,
"QED": 0.434630998183164
} | C30H40Cl2N4O2 | ['[15*][C@H]1CCN(C)C[C@@H]1[15*]', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1CCN(C)C[C@@H]1[15*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CCN(C)C[C@@H]1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@H]1CCN(C)C[C@@H]1[15*]', ['6', '15']], ['[15*][C@H]1... |
N=C(N)NCC(O)CC(O)(C(=O)O)[C@@H]1O[C@@H](N2C=C(CO)C(N)=NC2O)C=C[C@@H]1NC(=O)[C@@H](N)CO | {
"ESOL (logS)": -5.718713500000006,
"LogP": -6.053429999999993,
"Molecular Weight": 516.5120000000003,
"QED": 0.06907132481762111
} | C19H32N8O9 | ['[5*]NC(=N)N', '[4*]CC(O)CC([8*])(O)C(=O)O', '[13*][C@@H]1O[C@@H]([13*])C=C[C@@H]1[15*]', '[5*]N1C=C(CO)C(N)=NC1O', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CO'] | [['[1*]C(=O)[C@@H](N)CO', '[5*]N[5*]', ['1', '5']], ['[4*]CC(O)CC([8*])(O)C(=O)O', '[5*]NC(=N)N', ['4', '5']], ['[5*]N1C=C(CO)C(N)=NC1O', '[13*][C@@H]1O[C@@H]([13*])C=C[C@@H]1[15*]', ['5', '13']], ['[5*]N[5*]', '[13*][C@@H]1O[C@@H]([13*])C=C[C@@H]1[15*]', ['5', '15']], ['[4*]CC(O)CC([8*])(O)C(=O)O', '[13*][C@@H]1O[C@@H... |
CCOC(=O)N1CCN(c2ccc3c(C)cc(C)nc3n2)CC1 | {
"ESOL (logS)": -4.530050000000001,
"LogP": 2.5251400000000004,
"Molecular Weight": 314.3890000000001,
"QED": 0.8522976155503159
} | C17H22N4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccc2c(C)cc(C)nc2n1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc2c(C)cc(C)nc2n1', ['5', '14']]] |
Cc1ccccc1NC(=O)N1CCN(C(=O)c2ccco2)CC1 | {
"ESOL (logS)": -4.622903000000001,
"LogP": 2.5779200000000007,
"Molecular Weight": 313.3570000000001,
"QED": 0.9264598788632156
} | C17H19N3O3 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CCN(CC)C(=O)Cn1cc(SCC(=O)NC2CCCC2)c2ccccc21 | {
"ESOL (logS)": -10.138981800000003,
"LogP": 3.6606000000000023,
"Molecular Weight": 387.5490000000002,
"QED": 0.7034815501138256
} | C21H29N3O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21'... |
CCS(=O)(=O)c1ccc(NCC2COCCO2)cc1 | {
"ESOL (logS)": -5.736988,
"LogP": 1.3074999999999997,
"Molecular Weight": 285.36499999999995,
"QED": 0.8833509406281604
} | C13H19NO4S | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COCCO1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)CC)cc1', ['5', '16']], ['[4*]C[8*]', '[13*]C1COCCO1', ['8', '13']]] |
O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(Oc2ccccc2)cc1 | {
"ESOL (logS)": -10.808423200000004,
"LogP": 5.4078000000000035,
"Molecular Weight": 490.5660000000002,
"QED": 0.261239171775478
} | C24H18N4O4S2 | ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cc([16*])c2ccccc2c1O', '[11*]S[11*]', '[14*]c1ncn[nH]1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ccccc2c1O', ['5', '16']], ['[11*]S[11*]', '[14*]c1ncn[nH]1', ['11', '14']], ['[11*]S[11*]', '[16*]c1cc([16*])c2ccccc2c1... |
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CCSC)C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C | {
"ESOL (logS)": -17.255266600000006,
"LogP": 2.793200000000006,
"Molecular Weight": 591.8630000000002,
"QED": 0.2570718626506921
} | C31H53N5O4S | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]NC', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C',... |
CC1(C)CC(=O)C=C(NCc2ccncc2)C1 | {
"ESOL (logS)": -4.7637742,
"LogP": 2.4442000000000004,
"Molecular Weight": 230.31099999999998,
"QED": 0.8668457445184596
} | C14H18N2O | ['[5*]NC1=CC(=O)CC(C)(C)C1', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]NC1=CC(=O)CC(C)(C)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CC(=O)c1ccc(C(=O)Nc2nncs2)s1 | {
"ESOL (logS)": -4.4628446,
"LogP": 2.0545,
"Molecular Weight": 253.308,
"QED": 0.8496875732591674
} | C9H7N3O2S2 | ['[6*]C(C)=O', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[6*]C(C)=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']]] |
CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1 | {
"ESOL (logS)": -19.607137000000005,
"LogP": 6.470400000000007,
"Molecular Weight": 403.6750000000001,
"QED": 0.22076111706962573
} | C26H47N2O+ | ['[1*]C(=O)CCCCCCCCCCCCC', '[5*]N[5*]', '[4*]CCC[4*]', '[5*][N+]([5*])(C)C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]C[8*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(C(=O)CN1CCN(C(=O)CO)CC1)C1CCCCC1 | {
"ESOL (logS)": -5.332424200000002,
"LogP": 0.30410000000000115,
"Molecular Weight": 311.4260000000001,
"QED": 0.7932882000254465
} | C16H29N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CO', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
CCCc1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cc1 | {
"ESOL (logS)": -9.103120400000002,
"LogP": 5.5652000000000035,
"Molecular Weight": 374.362,
"QED": 0.635583639607405
} | C20H17F3N2O2 | ['[8*]CCC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1nc([14*])c([14*])o1', ['8', '14']], ['[8*]CCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', ['... |
O=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/C(O)Cc2cccc(F)c2)cc1 | {
"ESOL (logS)": -10.541347600000002,
"LogP": 4.211600000000003,
"Molecular Weight": 396.4580000000001,
"QED": 0.6556771745507599
} | C24H25FO4 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[7*]=C[C@H]1CCC(=O)[C@@H]1[15*]', '[7*]=CC(O)C[8*]', '[16*]c1cccc(F)c1'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=C[C@H]1CCC(=O)[C@@H]1[15*]', '[7*]=CC(O)C[8*]', ['7', '7']], ['[8*]CC[8*]', '[7*]=C[C@H]1CCC(=O)[C@@H]1[15*]', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[7*]=CC(O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)c(Cl)c1OC | {
"ESOL (logS)": -7.996295800000002,
"LogP": 4.8167000000000035,
"Molecular Weight": 391.25400000000013,
"QED": 0.7028136114099983
} | C19H16Cl2N2O3 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1Cl', '[7*]=C1C(=O)N([10*])N=C1C', '[16*]c1ccc(Cl)cc1', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1Cl', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1Cl', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1Cl', '[7*]=C1C(=O)N([10*])N=C1C', ['7', '7']], ['[7*]=C1C(=O)N([10*])N=C1C', '[16*]c1ccc(Cl)cc1', ['10', '16']]] |
Cc1ccc(NC(=O)CN2C(=O)[C@@H](C(=O)N3CCCCCC3)Sc3ccccc32)c(C)c1 | {
"ESOL (logS)": -7.885655600000003,
"LogP": 4.152040000000003,
"Molecular Weight": 451.59200000000027,
"QED": 0.7092408337748899
} | C25H29N3O3S | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)[C@@H]([13*])Sc2ccccc21', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C(=O)CN1C(=O)[C@@H]([13*])Sc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[1*]C(=O)CN1C(=O)[C@@H]([13*])Sc2ccccc21', ['6', '13']]] |
CCN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1c(C)noc1C | {
"ESOL (logS)": -9.698268000000002,
"LogP": 3.7090400000000026,
"Molecular Weight": 441.54400000000027,
"QED": 0.7075367123384287
} | C21H29F2N3O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[8*]C[C@H]([8*])N', '[16*]c1cc(F)ccc1F', '[12*]S(=O)(=O)c1c(C)noc1C'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[5*]N([5*])[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[8*]C[C@H]([8*])N', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[8*]C[C@H]([8*])N', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
COCCOc1ccc(NC(=O)N2CCCC(O)C2)cc1F | {
"ESOL (logS)": -6.2393992,
"LogP": 1.8395000000000001,
"Molecular Weight": 312.341,
"QED": 0.8139794791540282
} | C15H21FN2O4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC(O)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC(O)C1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']]] |
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3CCCSc4ccccc43)c12 | {
"ESOL (logS)": -7.185483800000004,
"LogP": 4.119320000000004,
"Molecular Weight": 482.63100000000026,
"QED": 0.5583333563863127
} | C24H26N4O3S2 | ['[9*]n1nc(C)c2c([16*])cc([14*])nc21', '[15*][C@H]1CCS(=O)(=O)C1', '[15*]C1CC1', '[1*]C([6*])=O', '[5*]N1CCCSc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCCSc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc(C)c2c([16*])cc([14*])nc21', ['6', '16']], ['[9*]n1nc(C)c2c([16*])cc([14*])nc21', '[15*][C@H]1CCS(=O)(=O)C1', ['9', '15']], ['[9*]n1nc(C)c2c([16*])cc([14*])nc21', '[15*]C1CC1', ['14', '15']]] |
COc1ccccc1C(=O)Nc1ccc(N/C(S)=N/C(C)c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -10.003445600000003,
"LogP": 5.545500000000004,
"Molecular Weight": 423.5130000000001,
"QED": 0.27688780964305604
} | C23H22FN3O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N/C(S)=N/C([8*])C', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N/C(S)=N/C([8*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[5*]N/C(S)=N/C([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']]... |
O=C(CN1C(=O)C(=O)c2ccccc21)Nc1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -5.5313,
"LogP": 1.7627999999999993,
"Molecular Weight": 325.2800000000001,
"QED": 0.5231000619734834
} | C16H11N3O5 | ['[1*]C(=O)CN1C(=O)C(=O)c2ccccc21', '[5*]N[5*]', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C(=O)CN1C(=O)C(=O)c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[N+](=O)[O-]', ['5', '16']]] |
COc1ccc(CC(=O)NCCc2ccccn2)cc1F | {
"ESOL (logS)": -7.145937399999999,
"LogP": 2.1307,
"Molecular Weight": 288.322,
"QED": 0.8856468246288727
} | C16H17FN2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
CC(=O)Nc1cc(C(=O)N(CCC#N)CC(C)(C)C)ccc1F | {
"ESOL (logS)": -7.263386400000002,
"LogP": 3.1860800000000014,
"Molecular Weight": 319.37999999999994,
"QED": 0.9055497715680451
} | C17H22FN3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]CC(C)(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']]] |
N#Cc1ccc2ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)c2c1 | {
"ESOL (logS)": -7.830261,
"LogP": -0.1643200000000007,
"Molecular Weight": 542.2230000000001,
"QED": 0.23685882217206264
} | C15H17N2O14P3 | ['[9*]n1ccc2ccc(C#N)cc2c1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O'] | [['[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1ccc2ccc(C#N)cc2c1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
Cc1cc(NC(=O)Cn2c(=O)n(C)c3ccccc32)[nH]n1 | {
"ESOL (logS)": -4.003342,
"LogP": 1.0102199999999995,
"Molecular Weight": 285.307,
"QED": 0.7528839977612855
} | C14H15N5O2 | ['[14*]c1cc(C)n[nH]1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)n[nH]1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c2ccccc21', ['8', '9']]] |
Cc1ccc(N2C(=O)C3C(C2=O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)c(C)c1 | {
"ESOL (logS)": -11.693532800000007,
"LogP": 7.4923400000000075,
"Molecular Weight": 585.7030000000002,
"QED": 0.20091788920752496
} | C41H31NO3 | ['[16*]c1ccc(C)cc1C', '[10*]N1C(=O)C2C(C1=O)C1([15*])C(=O)C2([15*])C(c2ccccc2)=C1c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[10*]N1C(=O)C2C(C1=O)C1([15*])C(=O)C2([15*])C(c2ccccc2)=C1c1ccccc1', '[16*]c1ccc(C)cc1C', ['10', '16']], ['[10*]N1C(=O)C2C(C1=O)C1([15*])C(=O)C2([15*])C(c2ccccc2)=C1c1ccccc1', '[16*]c1ccccc1', ['15', '16']], ['[10*]N1C(=O)C2C(C1=O)C1([15*])C(=O)C2([15*])C(c2ccccc2)=C1c1ccccc1', '[16*]c1ccccc1', ['15', '16']]] |
Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1 | {
"ESOL (logS)": -3.9943471999999995,
"LogP": 2.6794000000000002,
"Molecular Weight": 244.24599999999998,
"QED": 0.6121183100624944
} | C14H12O4 | ['[7*]=Cc1cc(O)cc(O)c1', '[7*]=Cc1ccc(O)cc1O'] | [['[7*]=Cc1cc(O)cc(O)c1', '[7*]=Cc1ccc(O)cc1O', ['7', '7']]] |
N#Cc1cnc(NC(=O)OCc2ccc(Cl)c(Cl)c2)s1 | {
"ESOL (logS)": -6.2629924,
"LogP": 4.070280000000001,
"Molecular Weight": 328.17999999999995,
"QED": 0.9213904209494095
} | C12H7Cl2N3O2S | ['[14*]c1ncc(C#N)s1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ncc(C#N)s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
CCn1c(=O)[nH]c2cc(C(=O)Nc3cn[nH]c3)ccc2c1=O | {
"ESOL (logS)": -3.819211,
"LogP": 0.6850999999999998,
"Molecular Weight": 299.2900000000001,
"QED": 0.6598549738426391
} | C14H13N5O3 | ['[8*]CC', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['6', '16']], ['[8*]CC', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['8', '9']]] |
C#CCN1CCN(Cc2nc(-c3ccc(OC)cc3OC)no2)CC1 | {
"ESOL (logS)": -6.888771800000001,
"LogP": 1.5046,
"Molecular Weight": 342.3990000000001,
"QED": 0.7373270005190868
} | C18H22N4O3 | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14... |
CC(C)Oc1ccccc1N1CCN(CCCn2ncc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2=O)CC1 | {
"ESOL (logS)": -11.6089652,
"LogP": 3.4516000000000018,
"Molecular Weight": 569.1060000000001,
"QED": 0.3878699959817153
} | C29H37ClN6O4 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[8*]', '[9*]n1ncc([16*])c(Cl)c1=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[9*]n1ncc([16*])c(Cl)c1=O', ['5', '16']], ... |
C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)O | {
"ESOL (logS)": -8.800090800000003,
"LogP": 4.147300000000002,
"Molecular Weight": 652.7890000000003,
"QED": 0.4102572015085249
} | C35H48N4O8 | ['[15*]C1([15*])C[C@@H]1C=C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1NC(=O)OCC(C)(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H]([13*])N(C2)C1=O', '[8*]C(C)(C)C', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])C[C@@H]1C=C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1NC(=O)OCC(C)(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H]([13*])N(C2)C1=O', ['6', '13']], ['[6*]C(=O)O', '[15*]C1([15*])C[C@@H]1C=C', ['6', '15']], ['[8*]C(C)(C)C', '[13*][C@@H]1NC(=O)OCC(C)(... |
Nc1ccnc(CNC(=O)c2cc3ccccc3[nH]2)n1 | {
"ESOL (logS)": -4.1813734,
"LogP": 1.4701,
"Molecular Weight": 267.29200000000003,
"QED": 0.6690861684695192
} | C14H13N5O | ['[14*]c1nccc(N)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nccc(N)n1', ['8', '14']]] |
COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(F)cc2)N(C(C)=O)C(=O)/C=C/c2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1 | {
"ESOL (logS)": -20.754864599999998,
"LogP": 2.116000000000005,
"Molecular Weight": 800.9329999999995,
"QED": 0.039973169057448764
} | C42H53FN8O7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(F)cc1', '[5*]N([5*])[5*]', '[1*]C(C)=O', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*][C@@H](CCCN=C(N)N)C(N)=O'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']],... |
COc1ccc2[nH]c(SCC(=O)NC3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4Cl)C3)nc2c1 | {
"ESOL (logS)": -11.312975000000002,
"LogP": 4.199200000000003,
"Molecular Weight": 586.0450000000002,
"QED": 0.26243807458085955
} | C27H25ClFN5O5S | ['[3*]OC', '[14*]c1nc2cc([16*])ccc2[nH]1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(Cl)c21', '[6*]C(=O)O', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2cc([16*])ccc2[nH]1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCC([15*])C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(Cl)c21', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O... |
CC(C)(C)Sc1ccc(NC(=O)NCCN2CCOCC2)cc1 | {
"ESOL (logS)": -7.145898800000002,
"LogP": 3.0309000000000017,
"Molecular Weight": 337.4890000000001,
"QED": 0.8111048264433802
} | C17H27N3O2S | ['[4*]C(C)(C)C', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C(C)(C)C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '... |
CC1CN(CCNC(=O)CCn2c(=O)oc3ccccc32)CC(C)O1 | {
"ESOL (logS)": -6.734273,
"LogP": 1.21,
"Molecular Weight": 347.4150000000001,
"QED": 0.8499320641312876
} | C18H25N3O4 | ['[5*]N1CC(C)OC(C)C1', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']]] |
COC(=O)C(C)(C)C[NH2+][C@H]1CCC[C@H](C)C1 | {
"ESOL (logS)": -4.8542581999999985,
"LogP": 1.3276999999999992,
"Molecular Weight": 228.35599999999994,
"QED": 0.7376472031831521
} | C13H26NO2+ | ['[3*]OC', '[1*]C(=O)C(C)(C)C[4*]', '[5*][NH2+][5*]', '[15*][C@H]1CCC[C@H](C)C1'] | [['[1*]C(=O)C(C)(C)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)(C)C[4*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@H]1CCC[C@H](C)C1', ['5', '15']]] |
CCc1cc2c(=O)n(Cc3csc(N(C)C4CC4)n3)cnc2s1 | {
"ESOL (logS)": -7.194176200000001,
"LogP": 3.123800000000002,
"Molecular Weight": 346.48100000000005,
"QED": 0.7121452542818223
} | C16H18N4OS2 | ['[8*]CC', '[9*]n1cnc2sc([14*])cc2c1=O', '[8*]C[8*]', '[14*]c1csc([14*])n1', '[5*]N([5*])C', '[15*]C1CC1'] | [['[5*]N([5*])C', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']], ['[8*]C[8*]', '[9*]n1cnc2sc([14*])cc2c1=O', ['8', '9']], ['[8*]CC', '[9*]n1cnc2sc([14*])cc2c1=O', ['8', '14']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
Cc1cc(OCc2ncc(C(N)=O)c(N)n2)cc(C)c1Cl | {
"ESOL (logS)": -5.5042408,
"LogP": 2.0069399999999997,
"Molecular Weight": 306.75300000000004,
"QED": 0.8987378954405416
} | C14H15ClN4O2 | ['[16*]c1cc(C)c(Cl)c(C)c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ncc([16*])c(N)n1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c(Cl)c(C)c1', ['3', '16']], ['[6*]C(N)=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncc([16*])c(N)n1', ['8', '14']]] |
CCc1nnsc1C(=O)N1CCC(C)(O)C(CC(C)C)C1 | {
"ESOL (logS)": -5.821607200000001,
"LogP": 2.3597,
"Molecular Weight": 311.451,
"QED": 0.9267526763183104
} | C15H25N3O2S | ['[8*]CC', '[14*]c1nnsc1[14*]', '[1*]C([6*])=O', '[5*]N1CCC(C)(O)C([15*])C1', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)(O)C([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nnsc1[14*]', ['6', '14']], ['[8*]CC', '[14*]c1nnsc1[14*]', ['8', '14']], ['[8*]CC(C)C', '[5*]N1CCC(C)(O)C([15*])C1', ['8', '15']]] |
O=C(OCc1cccc(O)c1)c1cc(O)c(O)c(O)c1 | {
"ESOL (logS)": -4.2882928,
"LogP": 1.8659999999999999,
"Molecular Weight": 276.24399999999997,
"QED": 0.5032831661646109
} | C14H12O6 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(O)c1', '[16*]c1cc(O)c(O)c(O)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(O)c(O)c(O)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
COC(=O)c1ncn(Cc2ccc(OCc3ccccn3)cc2)n1 | {
"ESOL (logS)": -7.143718,
"LogP": 2.0869999999999997,
"Molecular Weight": 324.34000000000003,
"QED": 0.6460376098861667
} | C17H16N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1cnc([14*])n1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])n1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cnc([14*])n1', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ... |
Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 | {
"ESOL (logS)": -7.962783200000002,
"LogP": 5.395200000000003,
"Molecular Weight": 348.35600000000005,
"QED": 0.5186967616424437
} | C20H14F2N4 | ['[16*]c1ccc(F)cc1', '[5*]N[5*]', '[14*]c1nc2ccccc2nc1[14*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
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