smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1 | {
"ESOL (logS)": -9.248656600000002,
"LogP": 2.9263000000000003,
"Molecular Weight": 480.4980000000002,
"QED": 0.23612443751936593
} | C24H20N2O7S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc(=O)oc2ccc3ccccc3c12'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc(=... |
Cc1ccc(C(O)CNC(=O)Nc2nnc(C(F)(F)F)s2)cc1 | {
"ESOL (logS)": -6.1331354000000005,
"LogP": 2.72042,
"Molecular Weight": 346.334,
"QED": 0.7943500301698192
} | C13H13F3N4O2S | ['[16*]c1ccc(C)cc1', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]CC([8*])O', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=C(Cc1c(F)cccc1F)Nc1ccc(F)cc1F | {
"ESOL (logS)": -5.841234800000001,
"LogP": 3.4242000000000017,
"Molecular Weight": 283.224,
"QED": 0.8591119127174731
} | C14H9F4NO | ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
Cc1ccc(CNC(=O)c2ccnc(OC3CCC3)c2)s1 | {
"ESOL (logS)": -7.171950400000002,
"LogP": 3.312820000000002,
"Molecular Weight": 302.399,
"QED": 0.9215733617285622
} | C16H18N2O2S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
CC(=O)Nc1cc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)ccc1F | {
"ESOL (logS)": -7.502184400000001,
"LogP": 3.1347000000000014,
"Molecular Weight": 384.40700000000004,
"QED": 0.7759857846286616
} | C21H21FN2O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[C@H]1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[C@H]1CCCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']]] |
CN(C)C(=O)COc1cccc(NC(=O)c2cn3cccnc3n2)c1 | {
"ESOL (logS)": -6.094619000000001,
"LogP": 1.4486,
"Molecular Weight": 339.355,
"QED": 0.7598754931536515
} | C17H17N5O3 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cn2cccnc2n1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cn2cccnc2n1', ['6', '14']]] |
C#CCN(C(=O)c1ccccc1C(F)(F)F)C1CCCCC1 | {
"ESOL (logS)": -6.503357200000003,
"LogP": 4.113500000000004,
"Molecular Weight": 309.3310000000001,
"QED": 0.7693937797971042
} | C17H18F3NO | ['[4*]CC#C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccc(CCC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)c(OC)c1 | {
"ESOL (logS)": -10.969900600000004,
"LogP": 3.7695000000000034,
"Molecular Weight": 412.4380000000002,
"QED": 0.35187001162096243
} | C23H24O7 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[7*]=CC(=O)CC[8*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[7*... |
CC1CC1CNC(=O)c1nc(N2CCCC2)ncc1Cl | {
"ESOL (logS)": -5.630753199999999,
"LogP": 2.1159999999999997,
"Molecular Weight": 294.78599999999994,
"QED": 0.9239407888676731
} | C14H19ClN4O | ['[15*]C1CC1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1C', ['8', '15']]] |
Cc1ccc(-c2ccc(C(=O)N(C)Cc3nccs3)s2)o1 | {
"ESOL (logS)": -6.992711200000001,
"LogP": 4.045220000000003,
"Molecular Weight": 318.423,
"QED": 0.7289623757502455
} | C15H14N2O2S2 | ['[14*]c1ccc(C)o1', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']], ['[14*]c1ccc(C)o1', '[14*]c1ccc([14*])s1', ['14', '14']]] |
CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+] | {
"ESOL (logS)": 0.3927964000000044,
"LogP": -11.908100000000006,
"Molecular Weight": 539.2430000000002,
"QED": 0.12804712579025018
} | C11H14N5Na3O10P2S | ['[11*]SC', '[9*]n1cnc2c(N)nc([14*])nc21', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OP(=O)([O-])OP(=O)([O-])[O-]', '[Na+]', '[Na+]', '[Na+]'] | [['[3*]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*]n1cnc2c(N)nc([14*])nc21', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]1O', ['9', '13']], ['[11*]SC', '[9*]n1cnc2c(N)nc([14*])nc21', ['11', '14']]] |
CC[C@H](C)[C@H](NC(=O)c1csc([C@@H](NC(=O)c2csc(CNC(=O)OC(C)(C)C)n2)[C@@H](C)CC)n1)c1nc(C(=O)OC)c(C)o1 | {
"ESOL (logS)": -16.196860600000004,
"LogP": 5.741720000000006,
"Molecular Weight": 662.8350000000002,
"QED": 0.19143255185036154
} | C30H42N6O7S2 | ['[4*][C@H]([8*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[4*][C@H]([8*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[14*]c1nc([14*])c(C)o1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*][C@H]([8*])[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['... |
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc1 | {
"ESOL (logS)": -8.600093600000001,
"LogP": 2.546900000000001,
"Molecular Weight": 414.44300000000015,
"QED": 0.6095681820576713
} | C19H18N4O5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nccnc1[14*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nccnc1[14*]', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccnc1[14*]', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C... |
CC1CCc2c(sc3ncnc(-n4ncc(C#N)c4N)c23)C1 | {
"ESOL (logS)": -3.5234716000000006,
"LogP": 2.45568,
"Molecular Weight": 310.38600000000014,
"QED": 0.7448431581478032
} | C15H14N6S | ['[14*]c1ncnc2sc3c(c12)CCC(C)C3', '[9*]n1ncc(C#N)c1N'] | [['[9*]n1ncc(C#N)c1N', '[14*]c1ncnc2sc3c(c12)CCC(C)C3', ['9', '14']]] |
CCOc1cccc(C(=O)Nc2nnc(-c3ccco3)s2)c1 | {
"ESOL (logS)": -7.206127800000002,
"LogP": 3.4491000000000023,
"Molecular Weight": 315.35400000000004,
"QED": 0.7800168599712762
} | C15H13N3O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1nnc([14*])s1', '[14*]c1ccco1', ['14', '14']]] |
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)/C=C/CN)c2)n1 | {
"ESOL (logS)": -12.042506600000001,
"LogP": 3.6995000000000013,
"Molecular Weight": 537.0680000000002,
"QED": 0.2873010631772207
} | C27H33ClN8O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN(C)CC1', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=CCN'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ... |
C=CC(CC(=O)Nc1cnccn1)c1ccccc1 | {
"ESOL (logS)": -6.594741000000001,
"LogP": 2.7750000000000012,
"Molecular Weight": 253.305,
"QED": 0.8335061023689448
} | C15H15N3O | ['[1*]C(=O)CC([8*])C=C', '[5*]N[5*]', '[14*]c1cnccn1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])C=C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnccn1', ['5', '14']], ['[1*]C(=O)CC([8*])C=C', '[16*]c1ccccc1', ['8', '16']]] |
OCCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | {
"ESOL (logS)": -9.102867800000002,
"LogP": 4.444600000000003,
"Molecular Weight": 379.4790000000001,
"QED": 0.6655049759105234
} | C23H26FN3O | ['[4*]CCCO', '[5*]N1CCC([15*])CC1', '[14*]c1cc([16*])c([14*])[nH]1', '[16*]c1ccncc1', '[16*]c1ccc(F)cc1'] | [['[4*]CCCO', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[14*]c1cc([16*])c([14*])[nH]1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[14*]c1cc([16*])c([14*])[nH]1', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1cc([16*])c([14*])[nH]1', '[16*]c1ccncc1', ['16', '16']]] |
CC1CC(C)CN(C(=O)CCn2cnc3sccc3c2=O)C1 | {
"ESOL (logS)": -5.192604000000001,
"LogP": 2.3526000000000007,
"Molecular Weight": 319.4300000000001,
"QED": 0.8724440392573762
} | C16H21N3O2S | ['[5*]N1CC(C)CC(C)C1', '[1*]C(=O)CC[8*]', '[9*]n1cnc2sccc2c1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2sccc2c1=O', ['8', '9']]] |
COCC(=O)N1CCC(Oc2ccc(C#N)cn2)CC1 | {
"ESOL (logS)": -4.787682,
"LogP": 0.9694799999999999,
"Molecular Weight": 275.3080000000001,
"QED": 0.818079663537282
} | C14H17N3O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1ccc(C#N)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(C#N)cn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']]] |
COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)cc3C)C2)cc1 | {
"ESOL (logS)": -7.222188200000002,
"LogP": 5.187120000000004,
"Molecular Weight": 326.8230000000001,
"QED": 0.7757613219265472
} | C20H19ClO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[15*][C@H]1CC(=O)C=C(c2ccc(Cl)cc2C)C1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[15*][C@H]1CC(=O)C=C(c2ccc(Cl)cc2C)C1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
COc1cccc2c1CCN1C(=O)CN=C(c3cccc(C(F)(F)F)c3)C=C21 | {
"ESOL (logS)": -6.001287600000001,
"LogP": 3.9425000000000034,
"Molecular Weight": 386.373,
"QED": 0.7846117688138562
} | C21H17F3N2O2 | ['[3*]OC', '[16*]c1cccc(C2=NCC(=O)N3CCc4c([16*])cccc4C3=C2)c1', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1cccc(C2=NCC(=O)N3CCc4c([16*])cccc4C3=C2)c1', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc(C2=NCC(=O)N3CCc4c([16*])cccc4C3=C2)c1', ['8', '16']]] |
CCCCCCCCCCCCCCCC(=O)OC(CC1OC1(C)C)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -28.2264582,
"LogP": 9.944799999999999,
"Molecular Weight": 647.9410000000004,
"QED": 0.05023662360250621
} | C41H61NO5 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[4*]C(C[8*])C(=[7*])C', '[13*]C1OC1(C)C', '[4*]CC=[7*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C[8*])C(=[7*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1'... |
N#Cc1c(N)[nH]c2ccc(Sc3ccccc3)cc12 | {
"ESOL (logS)": -5.012091600000001,
"LogP": 3.7729800000000013,
"Molecular Weight": 265.341,
"QED": 0.7408173209769795
} | C15H11N3S | ['[16*]c1ccc2[nH]c(N)c(C#N)c2c1', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[11*]S[11*]', '[16*]c1ccc2[nH]c(N)c(C#N)c2c1', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CCOC(=O)c1ccc(OCCCCC(=O)c2ccc(C)s2)cc1 | {
"ESOL (logS)": -11.257066200000002,
"LogP": 4.665220000000004,
"Molecular Weight": 346.448,
"QED": 0.3761850445466277
} | C19H22O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCCC([6*])=O', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCCC([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1ccc(CCNC(=O)c2cc(NC(=O)C(C)C)n(C)n2)cc1 | {
"ESOL (logS)": -7.3663568,
"LogP": 2.29552,
"Molecular Weight": 328.41600000000005,
"QED": 0.854087682304889
} | C18H24N4O2 | ['[16*]c1ccc(C)cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC3)C(C)C | {
"ESOL (logS)": -14.371442000000007,
"LogP": 7.020600000000008,
"Molecular Weight": 500.72000000000037,
"QED": 0.28017262950689914
} | C31H48O5 | ['[8*][C@@H](CCC(=C)C(C)C)C(=O)O', '[15*][C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@]([15*])(C)[C@H](C(=C)C)CC3', '[8*]CCC(=O)O'] | [['[8*][C@@H](CCC(=C)C(C)C)C(=O)O', '[15*][C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@]([15*])(C)[C@H](C(=C)C)CC3', ['8', '15']], ['[8*]CCC(=O)O', '[15*][C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@]([15*])(C)[C@H](C(=C)C)CC3', ['8', '15']]] |
O=S(=O)(Nc1cccc(Cl)c1)c1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -5.917083000000002,
"LogP": 3.302100000000001,
"Molecular Weight": 339.8000000000002,
"QED": 0.9314312905783325
} | C15H14ClNO4S | ['[12*]S(=O)(=O)c1ccc2c(c1)OCCCO2', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCCO2', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)CO2 | {
"ESOL (logS)": -7.072869200000001,
"LogP": 1.0649,
"Molecular Weight": 395.4810000000003,
"QED": 0.7189473315829911
} | C18H25N3O5S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CN1C(=O)COc2ccc(S([12*])(=O)=O)cc21', '[5*]N1CCCC1'] | [['[1*]C(=O)CN1C(=O)COc2ccc(S([12*])(=O)=O)cc21', '[5*]N1CCCC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[1*]C(=O)CN1C(=O)COc2ccc(S([12*])(=O)=O)cc21', ['5', '12']]] |
Fc1ccc(-c2ccnc3n[nH]c(C4CC4)c23)cc1Cl | {
"ESOL (logS)": -5.611619000000001,
"LogP": 4.294800000000001,
"Molecular Weight": 287.725,
"QED": 0.7635226849864528
} | C15H11ClFN3 | ['[16*]c1ccc(F)c(Cl)c1', '[14*]c1[nH]nc2nccc([16*])c12', '[15*]C1CC1'] | [['[14*]c1[nH]nc2nccc([16*])c12', '[15*]C1CC1', ['14', '15']], ['[16*]c1ccc(F)c(Cl)c1', '[14*]c1[nH]nc2nccc([16*])c12', ['16', '16']]] |
COC(=O)Cc1c(C)c2c(OCC(N)=O)cc(C)cc2oc1=O | {
"ESOL (logS)": -5.6810878,
"LogP": 0.9894399999999998,
"Molecular Weight": 319.31300000000005,
"QED": 0.6499851029912813
} | C16H17NO6 | ['[3*]OC', '[1*]C(=O)C[8*]', '[16*]c1c(C)c2c([16*])cc(C)cc2oc1=O', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)c2c([16*])cc(C)cc2oc1=O', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)c2c([16*])cc(C)cc2oc1=O', ['8', '16']]] |
CC(C)C(C)(C#N)NC(=O)COC(=O)c1cn(C)c2ccccc12 | {
"ESOL (logS)": -6.6792162,
"LogP": 2.3895799999999996,
"Molecular Weight": 327.384,
"QED": 0.854664862588418
} | C18H21N3O3 | ['[4*]C(C)(C#N)C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C(C)(C#N)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12', ['6', '16']]] |
CCOC(=O)Nc1ccc2c(CSC(=S)N(C)C)cc(=O)oc2c1 | {
"ESOL (logS)": -6.777969800000002,
"LogP": 3.4411000000000014,
"Molecular Weight": 366.4640000000001,
"QED": 0.6562684650321216
} | C16H18N2O4S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[4*]C[8*]', '[11*]SC(=S)N(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[11*]SC(=S)N(C)C', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['8', '16']]] |
COc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(CO)C1CC2 | {
"ESOL (logS)": -5.152918800000002,
"LogP": 3.6978000000000026,
"Molecular Weight": 274.404,
"QED": 0.8907980829457969
} | C18H26O2 | ['[3*]OC', '[15*][C@@]1(C)CCC[C@]2(C)c3cc([16*])ccc3CCC12', '[8*]CO'] | [['[3*]OC', '[15*][C@@]1(C)CCC[C@]2(C)c3cc([16*])ccc3CCC12', ['3', '16']], ['[8*]CO', '[15*][C@@]1(C)CCC[C@]2(C)c3cc([16*])ccc3CCC12', ['8', '15']]] |
CN(C)CC1CN(Cc2cccc(C(=O)N(C)C)c2)CCO1 | {
"ESOL (logS)": -5.8946204,
"LogP": 1.1507999999999998,
"Molecular Weight": 305.4220000000001,
"QED": 0.8175510806224154
} | C17H27N3O2 | ['[5*]N(C)C', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1cc(Br)c2c(c1OC)C(C)NCC2 | {
"ESOL (logS)": -4.514237800000001,
"LogP": 2.673000000000001,
"Molecular Weight": 286.16900000000004,
"QED": 0.9063673645436634
} | C12H16BrNO2 | ['[3*]OC', '[16*]c1cc(Br)c2c(c1[16*])C(C)NCC2', '[3*]OC'] | [['[3*]OC', '[16*]c1cc(Br)c2c(c1[16*])C(C)NCC2', ['3', '16']], ['[3*]OC', '[16*]c1cc(Br)c2c(c1[16*])C(C)NCC2', ['3', '16']]] |
COC(=O)c1[nH]cnc1CNc1cc(Br)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1 | {
"ESOL (logS)": -10.386427800000002,
"LogP": 5.526880000000002,
"Molecular Weight": 529.7570000000002,
"QED": 0.2813886685605155
} | C22H15BrClFN6O2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cc(Br)c2ncc(C#N)c([16*])c2c1', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Br)c2ncc(C#N)c([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc(Br)c2ncc(C#N)c([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', ['6', '14'... |
N#Cc1ccccc1COc1ccc2c(c1)SCc1n[nH]c(=O)n1-2 | {
"ESOL (logS)": -5.3322286000000005,
"LogP": 2.6169800000000008,
"Molecular Weight": 336.37600000000003,
"QED": 0.7946875931397135
} | C17H12N4O2S | ['[16*]c1ccccc1C#N', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)SCc1n[nH]c(=O)n1-2'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)SCc1n[nH]c(=O)n1-2', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
CC(=O)N1N=C(c2cccs2)OC1C(=O)NCc1ccc(C)o1 | {
"ESOL (logS)": -5.559249400000001,
"LogP": 1.83232,
"Molecular Weight": 333.3690000000001,
"QED": 0.9250206562682991
} | C15H15N3O4S | ['[13*]C1OC(c2cccs2)=NN1C(C)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1OC(c2cccs2)=NN1C(C)=O', ['6', '13']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
CC(C1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](O)CCC4(C)[C@H]3CCC12C)[C@H]1C[C@H]1C(=O)O | {
"ESOL (logS)": -6.902758200000002,
"LogP": 4.333800000000004,
"Molecular Weight": 404.5910000000002,
"QED": 0.654037207231564
} | C25H40O4 | ['[8*]C([8*])C', '[15*]C1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](O)CCC4(C)[C@H]3CCC12C', '[15*][C@@H]1C[C@@H]1[15*]', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@@H]1C[C@@H]1[15*]', ['6', '15']], ['[8*]C([8*])C', '[15*]C1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](O)CCC4(C)[C@H]3CCC12C', ['8', '15']], ['[8*]C([8*])C', '[15*][C@@H]1C[C@@H]1[15*]', ['8', '15']]] |
CS(=O)(=O)N1CCN(CC(=O)Nc2sccc2C#N)CC1 | {
"ESOL (logS)": -4.459550200000001,
"LogP": 0.13547999999999982,
"Molecular Weight": 328.41900000000015,
"QED": 0.8481285729274436
} | C12H16N4O3S2 | ['[12*]S(C)(=O)=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1sccc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1sccc1C#N', ['5', '14']]] |
COc1ccc(CCC(=O)NC2CC(=O)N(c3ccccc3)C2)cc1 | {
"ESOL (logS)": -7.7203084,
"LogP": 2.549500000000001,
"Molecular Weight": 338.40700000000004,
"QED": 0.8805149658949809
} | C20H22N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1', ['10', '16']]] |
c1ccc(CN2CCOCC2)c(CNc2nc3ccccc3o2)c1 | {
"ESOL (logS)": -7.210478200000002,
"LogP": 3.272100000000002,
"Molecular Weight": 323.396,
"QED": 0.7807858890895892
} | C19H21N3O2 | ['[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCOCC1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc2ccccc2o1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2o1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
FC(F)(F)c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 | {
"ESOL (logS)": -9.197252000000002,
"LogP": 6.581700000000002,
"Molecular Weight": 416.2550000000001,
"QED": 0.3853357680257511
} | C17H10Cl2F3N3S | ['[8*]C(F)(F)F', '[14*]c1csc(N/N=C/c2ccc([16*])cc2)n1', '[16*]c1ccc(Cl)cc1Cl'] | [['[8*]C(F)(F)F', '[14*]c1csc(N/N=C/c2ccc([16*])cc2)n1', ['8', '16']], ['[14*]c1csc(N/N=C/c2ccc([16*])cc2)n1', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']]] |
O=S(=O)(NCc1ccco1)c1cc(Br)c2cccc3c2c1CCC3 | {
"ESOL (logS)": -7.677441200000002,
"LogP": 4.162500000000002,
"Molecular Weight": 406.3010000000003,
"QED": 0.7079713011951401
} | C18H16BrNO3S | ['[12*]S(=O)(=O)c1cc(Br)c2cccc3c2c1CCC3', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Br)c2cccc3c2c1CCC3', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(OS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)Oc5ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)cc4)cc3)ccc2c1 | {
"ESOL (logS)": -14.925640400000002,
"LogP": 4.182200000000003,
"Molecular Weight": 886.9120000000004,
"QED": 0.10471037976915526
} | C32H22O18S6 | ['[16*]c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1', '[3*]OS(=O)(=O)c1ccc([16*])cc1', '[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1'] | [['[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1', ['3', '16']], ['[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1', ['3', '16']], ['[3*]OS(=O)(=O)c1ccc([16*])cc1', '[3*]OS(=O)(=O)c1ccc([16*])cc1', ['16', '16']]] |
Cc1cc(C)n2nc(S[C@@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)nc2n1 | {
"ESOL (logS)": -6.173682800000002,
"LogP": 3.1938400000000016,
"Molecular Weight": 413.47800000000007,
"QED": 0.6137138422102146
} | C20H20FN5O2S | ['[14*]c1nc2nc(C)cc(C)n2n1', '[11*]S[11*]', '[10*]N1CCCC[C@@H]([15*])C1=O', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[10*]N1CCCC[C@@H]([15*])C1=O', ['1', '10']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['11', '14']], ['[11*]S[11*]', '[10*]N1CCCC[C@@H]([15*])C1=O', ['11', '15']]] |
COc1ccc(-c2nc(N3CCNCC3)sc2Cc2ccccc2)cc1.Cl.Cl.Cl | {
"ESOL (logS)": -9.291522000000004,
"LogP": 5.084500000000006,
"Molecular Weight": 474.88500000000005,
"QED": 0.5590929833446626
} | C21H26Cl3N3OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])c([14*])s1', '[5*]N1CCNCC1', '[8*]C[8*]', '[16*]c1ccccc1', 'Cl', 'Cl', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCNCC1', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[8*]C[8*]', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCN1c2ccc(C(=O)Nc3nncs3)cc2C(=O)CC1C | {
"ESOL (logS)": -5.192301200000001,
"LogP": 2.5916000000000006,
"Molecular Weight": 316.3860000000001,
"QED": 0.9417446107829911
} | C15H16N4O2S | ['[4*]CC', '[5*]N1c2ccc([16*])cc2C(=O)CC1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1c2ccc([16*])cc2C(=O)CC1C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1c2ccc([16*])cc2C(=O)CC1C', ['6', '16']]] |
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)nc2)CC1c1cccc(F)c1 | {
"ESOL (logS)": -6.952979800000001,
"LogP": 2.7078000000000007,
"Molecular Weight": 458.5590000000002,
"QED": 0.7006677193974686
} | C23H27FN4O3S | ['[1*]C([6*])=O', '[15*]C1CCS(=O)(=O)CC1', '[5*]N1CCN([5*])C([13*])C1', '[14*]c1ncc([16*])cn1', '[15*]C1CC1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])C([13*])C1', ['1', '5']], ['[5*]N1CCN([5*])C([13*])C1', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCS(=O)(=O)CC1', ['6', '15']], ['[5*]N1CCN([5*])C([13*])C1', '[16*]c1cccc(F)c1', ['13', '16']], ['[14*]c1ncc([16*])cn1', '[15*]C1CC1', ['14', '15']]] |
O=c1c(Cl)c(NCC2CCCO2)cnn1Cc1ccccc1 | {
"ESOL (logS)": -6.724327400000001,
"LogP": 2.5359000000000007,
"Molecular Weight": 319.792,
"QED": 0.9198546730413281
} | C16H18ClN3O2 | ['[9*]n1ncc([16*])c(Cl)c1=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc([16*])c(Cl)c1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1ncc([16*])c(Cl)c1=O', ['8', '9']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1 | {
"ESOL (logS)": -6.008109000000001,
"LogP": 2.5752200000000007,
"Molecular Weight": 298.34200000000004,
"QED": 0.9433225680576823
} | C17H18N2O3 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCN(CCn1cccn1)C(=O)Cn1ncc(N(C)C)cc1=O | {
"ESOL (logS)": -6.566297200000001,
"LogP": 0.05450000000000066,
"Molecular Weight": 318.3810000000001,
"QED": 0.7211187236170555
} | C15H22N6O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[9*]n1cccn1', '[1*]C(=O)C[8*]', '[9*]n1ncc([16*])cc1=O', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N(C)C', '[9*]n1ncc([16*])cc1=O', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1ncc([16*])cc1=O', ['8', '9']]] |
O=C(NCCO)Nc1ccccc1N1CCCCC1 | {
"ESOL (logS)": -5.1648552,
"LogP": 1.7907,
"Molecular Weight": 263.341,
"QED": 0.7757139847639124
} | C14H21N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCO', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCCCC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
O=C(c1cccc2cc(O)ccc12)c1cn(CCN2CCOCC2)c2ccccc12 | {
"ESOL (logS)": -8.186842600000004,
"LogP": 4.0633000000000035,
"Molecular Weight": 400.47800000000024,
"QED": 0.5134492791003422
} | C25H24N2O3 | ['[6*]C([6*])=O', '[16*]c1cccc2cc(O)ccc12', '[9*]n1cc([16*])c2ccccc21', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C([6*])=O', '[16*]c1cccc2cc(O)ccc12', ['6', '16']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']]] |
Cc1ccc(C2CC(C(F)(F)F)n3ncc(C#N)c3N2)cc1C | {
"ESOL (logS)": -4.776081200000001,
"LogP": 4.031920000000001,
"Molecular Weight": 320.31800000000004,
"QED": 0.8628144652204623
} | C16H15F3N4 | ['[16*]c1ccc(C)c(C)c1', '[13*]C1CC(C(F)(F)F)n2ncc(C#N)c2N1'] | [['[13*]C1CC(C(F)(F)F)n2ncc(C#N)c2N1', '[16*]c1ccc(C)c(C)c1', ['13', '16']]] |
N#CCCSC1=NC(c2ccc(Cl)cc2)=CC(c2cc3cc(Cl)ccc3nc2Cl)N1 | {
"ESOL (logS)": -9.678125600000003,
"LogP": 6.883280000000004,
"Molecular Weight": 473.81600000000014,
"QED": 0.3311271519237401
} | C22H15Cl3N4S | ['[4*]CCC#N', '[11*]SC1=NC(c2ccc(Cl)cc2)=CC([13*])N1', '[16*]c1cc2cc(Cl)ccc2nc1Cl'] | [['[4*]CCC#N', '[11*]SC1=NC(c2ccc(Cl)cc2)=CC([13*])N1', ['4', '11']], ['[11*]SC1=NC(c2ccc(Cl)cc2)=CC([13*])N1', '[16*]c1cc2cc(Cl)ccc2nc1Cl', ['13', '16']]] |
COc1ccc(C(=O)N(C)C)cc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O | {
"ESOL (logS)": -12.351891000000006,
"LogP": 7.514840000000007,
"Molecular Weight": 591.5390000000002,
"QED": 0.2327808865849084
} | C32H32Cl2N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C', '[9*]n1c([14*])nc2c1[C@@H](c1ccc(Cl)cc1C)N([10*])C2=O', '[8*]C(C)C', '[16*]c1cc(Cl)ccc1C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C(C)C', '[9*]n1c([14*])nc2c1[C@@H](c1ccc(Cl)cc1C)N([10*])C2=O', ['8', '9']], ['[9*]n1c([14*])nc2c1[C@@H](c1ccc(Cl)cc1C)N([10*])C2=O', '[16*]c1cc(Cl)cc... |
COc1cc(Cl)c(C)cc1Nc1ncccn1 | {
"ESOL (logS)": -5.288236800000001,
"LogP": 3.190620000000001,
"Molecular Weight": 249.70100000000002,
"QED": 0.9075897434989432
} | C12H12ClN3O | ['[3*]OC', '[16*]c1cc(C)c(Cl)cc1[16*]', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[3*]OC', '[16*]c1cc(C)c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(C)c(Cl)cc1[16*]', ['5', '16']]] |
COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1F | {
"ESOL (logS)": -9.0491046,
"LogP": 3.431000000000001,
"Molecular Weight": 386.3830000000001,
"QED": 0.4746025319011257
} | C19H19FN4O4 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[8*]CC([8*])[8*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[3*]OC', '[14*]c1c[nH]c(N)n1'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[8*]CC([8*])[8*]', '[14*]c1c[nH]c(N)n1', ['8', '14']], ['[8*]CC([8*])[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[8*]CC([8*])[8*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['8', '16']]] |
N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(O)c3)c(Cl)nc(NC3CCC3)c2=O)cc1 | {
"ESOL (logS)": -9.735454300000002,
"LogP": 2.834170000000001,
"Molecular Weight": 480.9560000000002,
"QED": 0.24730174431941304
} | C24H25ClN6O3 | ['[16*]c1ccc(C(=N)N)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])c(Cl)nc([14*])c1=O', '[16*]c1cccc(O)c1', '[5*]N[5*]', '[15*]C1CCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])c(Cl)nc([14*])c1=O', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])c(Cl)nc([14*])c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(C(=N)N)cc1', ['8', '16']], ['[9*]... |
O=C(CC1Oc2ccccc2NC1=O)NCCCN1CCCCCC1 | {
"ESOL (logS)": -7.3856016,
"LogP": 2.158499999999999,
"Molecular Weight": 345.4430000000002,
"QED": 0.7753215908859284
} | C19H27N3O3 | ['[1*]C(=O)C[8*]', '[13*]C1Oc2ccccc2NC1=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCCCC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[13*]C1Oc2ccccc2NC1=O', ['8', '13']]] |
Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)n(-c3ccccc3)c(=O)c12 | {
"ESOL (logS)": -5.8624758,
"LogP": 2.2105999999999995,
"Molecular Weight": 386.4190000000001,
"QED": 0.5502966468884878
} | C20H18N8O | ['[9*]n1c([14*])nn2ccc(C)c2c1=O', '[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1ncnc(N)c1C#N', '[16*]c1ccccc1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc(N)c1C#N', ['5', '14']], ['[4*][C@H]([8*])C', '[9*]n1c([14*])nn2ccc(C)c2c1=O', ['8', '14']], ['[9*]n1c([14*])nn2ccc(C)c2c1=O', '[16*]c1ccccc1', ['9', '16']]] |
CCCCc1c(CO)nnn1-c1ccc(CC)cc1 | {
"ESOL (logS)": -7.2366866,
"LogP": 2.664600000000001,
"Molecular Weight": 259.35299999999995,
"QED": 0.8673528538794362
} | C15H21N3O | ['[8*]CCCC', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1ccc([16*])cc1', '[8*]CC'] | [['[8*]CCCC', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)(C)c1ccc(C(=O)N/N=C/c2cc(O)ccc2O)cc1 | {
"ESOL (logS)": -5.524983800000001,
"LogP": 3.159200000000001,
"Molecular Weight": 312.369,
"QED": 0.4623880787666353
} | C18H20N2O3 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[6*]C(=O)N/N=C/c1cc(O)ccc1O'] | [['[6*]C(=O)N/N=C/c1cc(O)ccc1O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)N(CCc1ccccc1)CC(=O)N(C)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -8.197381400000001,
"LogP": 3.0188000000000015,
"Molecular Weight": 346.377,
"QED": 0.8066947853912393
} | C19H20F2N2O2 | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CC=NOCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -9.161121600000001,
"LogP": 3.7794000000000025,
"Molecular Weight": 347.75800000000004,
"QED": 0.46820492169316213
} | C16H14ClN3O4 | ['[1*]C(=O)CC=NO[3*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC=NO[3*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC=NO[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
CCN(CCO)C(=O)Cc1ccc(-n2cccn2)cc1 | {
"ESOL (logS)": -6.435711199999999,
"LogP": 1.2555999999999998,
"Molecular Weight": 273.336,
"QED": 0.8616148421885488
} | C15H19N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cn1nc2c(c1NC(=O)CCSc1ccccc1)CCC2 | {
"ESOL (logS)": -6.987484000000002,
"LogP": 3.029700000000002,
"Molecular Weight": 301.41500000000013,
"QED": 0.8635568060935672
} | C16H19N3OS | ['[14*]c1c2c(nn1C)CCC2', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1c2c(nn1C)CCC2', ['5', '14']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CC(C)c1nnc(NC(=O)CN2CCc3cc(F)ccc3C2)s1 | {
"ESOL (logS)": -6.239766000000001,
"LogP": 2.7974000000000014,
"Molecular Weight": 334.42,
"QED": 0.9339867028536286
} | C16H19FN4OS | ['[8*]C(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2cc(F)ccc2C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2cc(F)ccc2C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
N#Cc1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1 | {
"ESOL (logS)": -4.298145,
"LogP": 2.22628,
"Molecular Weight": 307.35300000000007,
"QED": 0.9235834384923132
} | C18H17N3O2 | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
O=C(NCc1ccc2c(c1)OCO2)NC12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -5.771633400000002,
"LogP": 3.183300000000002,
"Molecular Weight": 328.41200000000015,
"QED": 0.8957442181577655
} | C19H24N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[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']], ['[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
O=C(NC1CC=CC1)c1cc(N2CCCC2=O)ccc1Cl | {
"ESOL (logS)": -5.5881934,
"LogP": 2.9152000000000013,
"Molecular Weight": 304.77699999999993,
"QED": 0.8729591096407708
} | C16H17ClN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC=CC1', '[16*]c1ccc(Cl)c([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC=CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc(Cl)c([16*])c1', ['10', '16']]] |
O=C(Nc1c(O)cc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccccc1 | {
"ESOL (logS)": -7.069862800000001,
"LogP": 4.776900000000002,
"Molecular Weight": 407.8090000000001,
"QED": 0.33509038803159297
} | C22H14ClNO5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(=O)c2c(O)cc(O)c([16*])c2o1', '[16*]c1ccccc1Cl', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(=O)c2c(O)cc(O)c([16*])c2o1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1cc(=O)c2c(O)cc(O)c([16*])c2o1', '[16*]c1ccccc1Cl', ['14', '16']]] |
C[C@@H](CC1CCOCC1)[NH2+][C@@H](C)CS(C)(=O)=O | {
"ESOL (logS)": -5.7738512,
"LogP": 0.1881000000000015,
"Molecular Weight": 264.411,
"QED": 0.7447544189954403
} | C12H26NO3S+ | ['[4*][C@@H](C)C[8*]', '[15*]C1CCOCC1', '[5*][NH2+][5*]', '[4*][C@@H](C)CS(C)(=O)=O'] | [['[4*][C@@H](C)C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H](C)CS(C)(=O)=O', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H](C)C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
CCOC(=O)CCC(C)NC(=O)C1CCNC(=O)C1 | {
"ESOL (logS)": -5.7872178,
"LogP": 0.36059999999999987,
"Molecular Weight": 270.329,
"QED": 0.682521453090246
} | C13H22N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CCC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCNC(=O)C1'] | [['[1*]C(=O)CCC([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCNC(=O)C1', ['6', '15']]] |
CC(C)C(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.899204400000002,
"LogP": 5.832000000000005,
"Molecular Weight": 444.3620000000001,
"QED": 0.5508656771107258
} | C23H23Cl2N3O2 | ['[1*]C(=O)C(C)C', '[5*]N[C@H]1CCCOc2c1nn([9*])c2[14*]', '[16*]c1ccccc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C(C)C', '[5*]N[C@H]1CCCOc2c1nn([9*])c2[14*]', ['1', '5']], ['[5*]N[C@H]1CCCOc2c1nn([9*])c2[14*]', '[16*]c1ccccc1Cl', ['9', '16']], ['[5*]N[C@H]1CCCOc2c1nn([9*])c2[14*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Oc1ccc(CCNc2cnc3ccccc3n2)cc1 | {
"ESOL (logS)": -5.932659200000001,
"LogP": 2.990000000000001,
"Molecular Weight": 265.31600000000003,
"QED": 0.7610651322828312
} | C16H15N3O | ['[16*]c1ccc(O)cc1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1cnc2ccccc2n1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc2ccccc2n1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
Cc1cccc(NC(=O)C2CCN(c3ccc(F)c(F)c3)C2=O)n1 | {
"ESOL (logS)": -5.525883,
"LogP": 2.6598200000000007,
"Molecular Weight": 331.32200000000006,
"QED": 0.8797352675162583
} | C17H15F2N3O2 | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', ['6', '15']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccc(F)c(F)c1', ['10', '16']]] |
O=C(Cn1cnc2c([nH]c3ccccc32)c1=O)NCCc1ccccc1 | {
"ESOL (logS)": -6.7007390000000004,
"LogP": 2.2367,
"Molecular Weight": 346.3900000000001,
"QED": 0.5815220458525653
} | C20H18N4O2 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2c([nH]c3ccccc32)c1=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c([nH]c3ccccc32)c1=O', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CCc1ccccc1)NCCc1nc2ccccc2[nH]1 | {
"ESOL (logS)": -7.633166,
"LogP": 2.854400000000001,
"Molecular Weight": 293.37,
"QED": 0.7339669936575756
} | C18H19N3O | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(C)c1ccc(NC(=O)C2CCCCN2S(C)(=O)=O)cn1 | {
"ESOL (logS)": -4.9949424,
"LogP": 0.9001999999999999,
"Molecular Weight": 326.422,
"QED": 0.8887543594941341
} | C14H22N4O3S | ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1[13*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']]] |
COc1ccc2ccc(OCc3nnnn3C3CC3)cc2c1 | {
"ESOL (logS)": -6.712990000000001,
"LogP": 2.748800000000001,
"Molecular Weight": 296.33000000000004,
"QED": 0.7241742768319902
} | C16H16N4O2 | ['[3*]OC', '[16*]c1ccc2ccc([16*])cc2c1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2ccc([16*])cc2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2ccc([16*])cc2c1', ['3', '16']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']]] |
CN1CCCC1CC/N=c1\cc(-c2ccc(Cl)c(Cl)c2)sc2ccc(F)cc12.Cl | {
"ESOL (logS)": -9.824737200000003,
"LogP": 6.821000000000005,
"Molecular Weight": 471.85600000000005,
"QED": 0.4073898524264293
} | C22H22Cl3FN2S | ['[13*]C1CCCN1C', '[8*]CC/N=c1\\cc([14*])sc2ccc(F)cc12', '[16*]c1ccc(Cl)c(Cl)c1', 'Cl'] | [['[8*]CC/N=c1\\cc([14*])sc2ccc(F)cc12', '[13*]C1CCCN1C', ['8', '13']], ['[8*]CC/N=c1\\cc([14*])sc2ccc(F)cc12', '[16*]c1ccc(Cl)c(Cl)c1', ['14', '16']]] |
Cc1nc(Cn2nc(C(C)(C)C)oc2=O)oc1C | {
"ESOL (logS)": -3.6077453999999998,
"LogP": 1.78694,
"Molecular Weight": 251.28599999999997,
"QED": 0.8130088966784552
} | C12H17N3O3 | ['[14*]c1nc(C)c(C)o1', '[8*]C[8*]', '[9*]n1nc([14*])oc1=O', '[8*]C(C)(C)C'] | [['[8*]C[8*]', '[9*]n1nc([14*])oc1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc(C)c(C)o1', ['8', '14']], ['[8*]C(C)(C)C', '[9*]n1nc([14*])oc1=O', ['8', '14']]] |
CCc1n[nH]c(Sc2ccc(N)cc2C(=O)OC)n1 | {
"ESOL (logS)": -5.1865624,
"LogP": 1.8871000000000002,
"Molecular Weight": 278.337,
"QED": 0.6548712937611946
} | C12H14N4O2S | ['[8*]CC', '[14*]c1n[nH]c([14*])n1', '[11*]S[11*]', '[16*]c1ccc(N)cc1[16*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc(N)cc1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc(N)cc1[16*]', ['11', '16']]] |
CC(C)N(Cc1ccccc1)C(=O)c1ccccc1 | {
"ESOL (logS)": -6.659301000000002,
"LogP": 3.7374000000000027,
"Molecular Weight": 253.345,
"QED": 0.8125374946862682
} | C17H19NO | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccnc(NC(=O)C2(C)CCCN2C(=O)c2ccccc2)c1 | {
"ESOL (logS)": -6.290117,
"LogP": 2.7236000000000002,
"Molecular Weight": 339.395,
"QED": 0.9295886472093373
} | C19H21N3O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1([13*])C', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1([13*])C', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC1([13*])C', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)cc1 | {
"ESOL (logS)": -11.587405400000005,
"LogP": 6.316400000000007,
"Molecular Weight": 470.6570000000003,
"QED": 0.4385266320201609
} | C31H38N2O2 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N1CCc2cc(O)ccc2C1(C)c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCc2cc(O)ccc2C1(C)c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N1CCc2cc(O)ccc2C1(C)c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCC(c1ccco1)N1CCCCC1)C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -10.160355200000001,
"LogP": 4.754900000000005,
"Molecular Weight": 388.51099999999997,
"QED": 0.634966738748279
} | C25H28N2O2 | ['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1ccco1', '[5*]N1CCCCC1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]CC([4*])[8*]', '[14*]c1ccco1', ['8', '14']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cnc(SC)nc1NS(=O)(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -6.554854600000001,
"LogP": 2.31632,
"Molecular Weight": 325.4150000000001,
"QED": 0.6709754044749415
} | C13H15N3O3S2 | ['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', '[11*]SC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[11*]SC', '[14*]c1ncc([16*])c([14*])n1', ['11', '14']]] |
COc1cccc(CC(=O)NCCOc2ccc(C)cc2)c1 | {
"ESOL (logS)": -8.339125600000001,
"LogP": 2.741320000000001,
"Molecular Weight": 299.37,
"QED": 0.7997437347877324
} | C18H21NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COC(=O)C(C)Sc1nnc(-c2ccco2)n1Cc1ccccc1 | {
"ESOL (logS)": -7.9883296,
"LogP": 3.240000000000002,
"Molecular Weight": 343.4080000000001,
"QED": 0.505389977620813
} | C17H17N3O3S | ['[3*]OC', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[14*]c1ccco1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[14*]c1ccco1', ['14', '14']]] |
CNc1ccc(-c2nc3cccnc3n2-c2ccc(C[C@H](NC3=C(Br)C(=O)C34CCCCC4)C(=O)O)cc2)cn1 | {
"ESOL (logS)": -12.070327000000004,
"LogP": 5.249200000000004,
"Molecular Weight": 601.5050000000005,
"QED": 0.25055614769047796
} | C30H29BrN6O3 | ['[5*]NC', '[14*]c1ccc([16*])cn1', '[9*]n1c([14*])nc2cccnc21', '[16*]c1ccc([16*])cc1', '[4*][C@@H](C[8*])C(=O)O', '[5*]NC1=C(Br)C(=O)C12CCCCC2'] | [['[4*][C@@H](C[8*])C(=O)O', '[5*]NC1=C(Br)C(=O)C12CCCCC2', ['4', '5']], ['[5*]NC', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c([14*])nc2cccnc21', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1c([14*])nc2cccnc21', '[14*]c1ccc([16*])cn1', ['14', '16']... |
Cc1cccc(NC(=O)c2cccnc2OCC(F)F)n1 | {
"ESOL (logS)": -6.717461200000001,
"LogP": 2.6812200000000006,
"Molecular Weight": 293.273,
"QED": 0.920211385777757
} | C14H13F2N3O2 | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
O=C(c1scnc1C1CC1)N1CCCC1C1CCCC1 | {
"ESOL (logS)": -6.066317400000001,
"LogP": 3.8153000000000032,
"Molecular Weight": 290.432,
"QED": 0.8476901044207036
} | C16H22N2OS | ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1', '[5*]N1CCCC1[13*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[5*]N1CCCC1[13*]', '[15*]C1CCCC1', ['13', '15']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
COc1ccc(C)cc1-n1ccc(C(=O)NC(C)(C)C(N)=O)n1 | {
"ESOL (logS)": -5.7847408,
"LogP": 1.1830199999999997,
"Molecular Weight": 316.36100000000005,
"QED": 0.8649627964363852
} | C16H20N4O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[9*]n1ccc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C(C)(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1ccc(C)cc1[16*]', ['9', '16']]] |
COc1ccc(NC(=O)CCSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)cc1 | {
"ESOL (logS)": -11.510897200000002,
"LogP": 5.300500000000004,
"Molecular Weight": 463.4810000000001,
"QED": 0.36104429373456887
} | C22H20F3N3O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccc([16*])cc1', '[3*]OC', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[11*]S[11*... |
CCCCn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 | {
"ESOL (logS)": -8.660435600000003,
"LogP": 3.0159800000000017,
"Molecular Weight": 376.51100000000025,
"QED": 0.746244258986681
} | C16H20N6OS2 | ['[8*]CCCC', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCCC2', ['5', '14']], ['[8*]CCCC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CC(C)c1c(Cc2ccccc2)[nH]c(=O)n(CCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1=O | {
"ESOL (logS)": -10.7912134,
"LogP": 3.2027,
"Molecular Weight": 462.5020000000002,
"QED": 0.2543953917213078
} | C26H26N2O6 | ['[8*]C(C)C', '[9*]n1c(=O)[nH]c([14*])c([16*])c1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CC[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[7*]=C(O)C(=O)O'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=C(O)C(=O)O', ['7', '7']], ['[8*]CC[8*]', '[9*]n1c(=O)[nH]c([14*])c([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)[nH]c([14*])c([16*])c1=O', ['8', '14']], ['[8*]C(C)C', '[9*]n1c(=O)[nH]c([14*])c([16*])c1=O', ['8', '16']], ['[8*]C[... |
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