smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=c1[nH]nc(CCc2ccc(F)cc2F)cc1O | {
"ESOL (logS)": -4.263271,
"LogP": 1.5388999999999997,
"Molecular Weight": 252.21999999999997,
"QED": 0.8703283659741697
} | C12H10F2N2O2 | ['[14*]c1cc(O)c(=O)[nH]n1', '[8*]CC[8*]', '[16*]c1ccc(F)cc1F'] | [['[8*]CC[8*]', '[14*]c1cc(O)c(=O)[nH]n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
O=C(NCCOc1ccccc1)N1CCOC2(CCOCC2)C1 | {
"ESOL (logS)": -5.4999438000000005,
"LogP": 1.6563999999999999,
"Molecular Weight": 320.3890000000001,
"QED": 0.857267847310961
} | C17H24N2O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CCOC2(CCOCC2)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOC2(CCOCC2)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
COc1ccc(N)cc1OCC(=O)NC1CCCC1 | {
"ESOL (logS)": -5.863264999999999,
"LogP": 1.7149999999999994,
"Molecular Weight": 264.325,
"QED": 0.794059805019475
} | C14H20N2O3 | ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
COCCN1C(=O)c2ccccc2NC1(C)c1ccccc1OC | {
"ESOL (logS)": -7.175441200000002,
"LogP": 3.082200000000001,
"Molecular Weight": 326.3960000000001,
"QED": 0.9172575210466354
} | C19H22N2O3 | ['[3*]OC', '[4*]CC[8*]', '[10*]N1C(=O)c2ccccc2NC1([13*])C', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[10*]N1C(=O)c2ccccc2NC1([13*])C', ['8', '10']], ['[10*]N1C(=O)c2ccccc2NC1([13*])C', '[16*]c1ccccc1[16*]', ['13', '16']]] |
N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2c(Cl)cccc2Cl)cc1 | {
"ESOL (logS)": -19.155857500000003,
"LogP": 2.8906700000000045,
"Molecular Weight": 713.6670000000001,
"QED": 0.052227727175571524
} | C34H42Cl2N8O5 | ['[5*]NC(=N)N', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[4*][C@H]([8*])C(N)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[1*]... |
OC1=Nc2c(cnn2Cc2cccs2)C(c2ccc(F)cc2F)C1 | {
"ESOL (logS)": -6.639979800000002,
"LogP": 4.394700000000002,
"Molecular Weight": 345.3740000000001,
"QED": 0.7650489445466206
} | C17H13F2N3OS | ['[9*]n1ncc2c1N=C(O)CC2c1ccc(F)cc1F', '[8*]C[8*]', '[14*]c1cccs1'] | [['[8*]C[8*]', '[9*]n1ncc2c1N=C(O)CC2c1ccc(F)cc1F', ['8', '9']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCC(O)c1ccccc1OCc1cnn(CC)c1 | {
"ESOL (logS)": -7.4070914,
"LogP": 2.9254000000000007,
"Molecular Weight": 260.33699999999993,
"QED": 0.8683316149979919
} | C15H20N2O2 | ['[8*]C(O)CC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[8*]CC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C(O)CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']]] |
Cn1c(=O)c(=O)n(CCCCCBr)c2ccc([N+](=O)[O-])cc21 | {
"ESOL (logS)": -7.5486265999999995,
"LogP": 2.1735999999999995,
"Molecular Weight": 370.2030000000001,
"QED": 0.2564068906954808
} | C14H16BrN3O4 | ['[9*]n1c(=O)c(=O)n(C)c2cc([N+](=O)[O-])ccc21', '[8*]CCCCCBr'] | [['[8*]CCCCCBr', '[9*]n1c(=O)c(=O)n(C)c2cc([N+](=O)[O-])ccc21', ['8', '9']]] |
Cc1nnc2n1CCN(C(C)c1nc(C3CC3)no1)C2 | {
"ESOL (logS)": -4.1957772,
"LogP": 1.42372,
"Molecular Weight": 274.32800000000003,
"QED": 0.8425769888851768
} | C13H18N6O | ['[5*]N1CCn2c(C)nnc2C1', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[4*]C([8*])C', '[5*]N1CCn2c(C)nnc2C1', ['4', '5']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
COc1ccc(CC(C)(O)CNC(=O)c2ccsc2)cc1 | {
"ESOL (logS)": -7.339999799999999,
"LogP": 2.4802,
"Molecular Weight": 305.399,
"QED": 0.8617882691990054
} | C16H19NO3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC(C)(O)C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)(O)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[4*]CC(C)(O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COC(CCN1CNc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21)OC | {
"ESOL (logS)": -9.9078002,
"LogP": 3.465580000000001,
"Molecular Weight": 423.30400000000014,
"QED": 0.6237298260178761
} | C18H20Cl2N6O2 | ['[3*]OC', '[4*]CCC([4*])[4*]', '[5*]N1CNc2c([14*])nc(C#N)nc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[3*]OC'] | [['[3*]OC', '[4*]CCC([4*])[4*]', ['3', '4']], ['[3*]OC', '[4*]CCC([4*])[4*]', ['3', '4']], ['[4*]CCC([4*])[4*]', '[5*]N1CNc2c([14*])nc(C#N)nc21', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CNc2c([14*])nc(C#N)nc21', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
CCN1CCN(C(S)=NCc2ccc(C)cc2)CC1 | {
"ESOL (logS)": -5.105651,
"LogP": 2.4183200000000005,
"Molecular Weight": 277.43700000000007,
"QED": 0.5196393794228221
} | C15H23N3S | ['[4*]CC', '[5*]N1CCN(C(S)=NC[8*])CC1', '[16*]c1ccc(C)cc1'] | [['[4*]CC', '[5*]N1CCN(C(S)=NC[8*])CC1', ['4', '5']], ['[5*]N1CCN(C(S)=NC[8*])CC1', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1ccccc1C(CC(C)C)NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O | {
"ESOL (logS)": -14.347737800000004,
"LogP": 6.108420000000006,
"Molecular Weight": 459.58600000000024,
"QED": 0.3627909123447969
} | C29H33NO4 | ['[16*]c1ccccc1C', '[4*]C([8*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1', '[8*]CCC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C([8*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C([8*])CC(C)C', '[16*]c1ccccc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc... |
O=C(OCc1ccccc1)Oc1cncc(C(=O)O)c1 | {
"ESOL (logS)": -5.6702148,
"LogP": 2.4954,
"Molecular Weight": 273.24399999999997,
"QED": 0.8611866698076353
} | C14H11NO5 | ['[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1cncc([16*])c1', '[6*]C(=O)O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc2c(c1F)C(C(O)C(C)C)NCC2 | {
"ESOL (logS)": -4.584505399999999,
"LogP": 2.038,
"Molecular Weight": 253.317,
"QED": 0.8658519974979315
} | C14H20FNO2 | ['[3*]OC', '[16*]c1ccc2c(c1F)C(C(O)C(C)C)NCC2'] | [['[3*]OC', '[16*]c1ccc2c(c1F)C(C(O)C(C)C)NCC2', ['3', '16']]] |
Cc1nc(NCCN2CCCc3ccccc32)c2cnn(C)c2n1 | {
"ESOL (logS)": -5.934923800000001,
"LogP": 2.5364200000000006,
"Molecular Weight": 322.41600000000005,
"QED": 0.7997387287717536
} | C18H22N6 | ['[14*]c1nc(C)nc2c1cnn2C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCc2ccccc21'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCc2ccccc21', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)nc2c1cnn2C', ['5', '14']]] |
[NH3+][C@H]1C=C[C@@H](C(=O)NC2(CC(=O)[O-])CCC2)C1 | {
"ESOL (logS)": -2.909076400000001,
"LogP": -1.6480999999999983,
"Molecular Weight": 238.28699999999992,
"QED": 0.5742814291495981
} | C12H18N2O3 | ['[15*][C@@H]1C=C[C@H]([NH3+])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCC1', '[8*]CC(=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1C=C[C@H]([NH3+])C1', ['6', '15']], ['[8*]CC(=O)[O-]', '[15*]C1([15*])CCC1', ['8', '15']]] |
COc1cc(NC(=O)C(C)Oc2ccc(F)c(F)c2)cc(OC)c1 | {
"ESOL (logS)": -8.175836400000001,
"LogP": 3.3880000000000026,
"Molecular Weight": 337.32200000000006,
"QED": 0.8778087576843521
} | C17H17F2NO4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(F)c(F)c1', '[3*]OC'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)c(F)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']]] |
CC(C)(C)c1ccc2c(c1)C(OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O | {
"ESOL (logS)": -12.582145000000006,
"LogP": 6.1919000000000075,
"Molecular Weight": 535.0400000000002,
"QED": 0.2745015427638224
} | C30H31ClN2O5 | ['[8*]C(C)(C)C', '[4*]C1(c2ccc(Cl)cc2)c2cc([16*])ccc2C(=O)N1[10*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[8*]CO', '[8*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[3*]O[3*]', '[4*]C1(c2ccc(Cl)cc2)c2cc([16*])ccc2C(=O)N1[10*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[8*]C[8*]', '[4*]C1(c2ccc(Cl)cc2)c2cc([16*])ccc2C(=O)N1[10*]', ['8', '10']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]C(C)(C)C', '[4*]C1(c2... |
COc1cccc(C(=O)N(Cc2cccc(-c3cn4c(n3)CCC4)c2)CC2CCC2)c1 | {
"ESOL (logS)": -10.449191400000004,
"LogP": 4.9474000000000045,
"Molecular Weight": 415.5370000000003,
"QED": 0.5486736696027962
} | C26H29N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[14*]c1cn2c(n1)CCC2', '[4*]C[8*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccc([1... |
CCOC(=O)CCNC(=O)c1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -6.7610372000000005,
"LogP": 2.6764,
"Molecular Weight": 290.146,
"QED": 0.8481708681429528
} | C12H13Cl2NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1', ['6', '16']]] |
Cc1cn(Cc2ccc3ccccc3c2)c2cc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc12 | {
"ESOL (logS)": -9.485994200000002,
"LogP": 6.343720000000004,
"Molecular Weight": 476.3630000000001,
"QED": 0.24300307528181206
} | C26H19Cl2N3O2 | ['[9*]n1cc(C)c2ccc([16*])cc21', '[8*]C[8*]', '[16*]c1ccc2ccccc2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(Cl)c[n+]([O-])cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(Cl)c[n+]([O-])cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc(C)c2ccc([16*])cc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc(C)c2ccc([16*])cc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
COc1ccc(C(=O)CSc2cc(C)nc(SCC(=O)c3ccc(C)cc3)n2)cc1 | {
"ESOL (logS)": -11.939944000000004,
"LogP": 5.052040000000005,
"Molecular Weight": 438.5740000000002,
"QED": 0.20029980251255963
} | C23H22N2O3S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1cc(C)nc([14*])n1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1cc(C)nc([14*])n1', ['11', '14']], ['[11*... |
N#CC1(c2ccccc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -11.610956800000004,
"LogP": 6.434280000000006,
"Molecular Weight": 430.5420000000001,
"QED": 0.43157575136017806
} | C28H28F2N2 | ['[5*]N1CCC([15*])(C#N)CC1', '[16*]c1ccccc1', '[4*]CCCC([8*])[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[4*]CCCC([8*])[8*]', '[5*]N1CCC([15*])(C#N)CC1', ['4', '5']], ['[4*]CCCC([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]CCCC([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[5*]N1CCC([15*])(C#N)CC1', '[16*]c1ccccc1', ['15', '16']]] |
CCOC(=O)Cc1csc(N/N=C2\CC(c3ccc(OC)cc3)NC(c3ccc(OC)cc3)C2C)n1 | {
"ESOL (logS)": -12.169446800000003,
"LogP": 5.145800000000004,
"Molecular Weight": 508.64400000000023,
"QED": 0.3050724822365735
} | C27H32N4O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[13*]C1C/C(=N\\Nc2nc([14*])cs2)C(C)C([13*])N1', '[16*]c1ccc([16*])cc1', '[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[13*]C1C/C(=N\\Nc2nc([14*])cs2)C(C)C([13*])N1', ['8', '14']], ['[13*]C1C/C(=N\\Nc2nc([14*])cs2)C(C)C([13*])N1', '[16*]c... |
NC1=N[C@@H](CCc2ccc(Nc3ccc(F)cn3)cc2)CO1 | {
"ESOL (logS)": -6.584641400000001,
"LogP": 2.6104000000000003,
"Molecular Weight": 300.33700000000005,
"QED": 0.8900147327437632
} | C16H17FN4O | ['[13*][C@H]1COC(N)=N1', '[8*]CC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccc(F)cn1'] | [['[5*]N[5*]', '[14*]c1ccc(F)cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC[8*]', '[13*][C@H]1COC(N)=N1', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN(CCC(F)(F)F)C(=O)c1ccc(F)cc1Cl | {
"ESOL (logS)": -5.959847400000001,
"LogP": 3.5035000000000025,
"Molecular Weight": 283.65200000000004,
"QED": 0.7775851064268008
} | C11H10ClF4NO | ['[5*]N([5*])C', '[4*]CCC(F)(F)F', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', ['6', '16']]] |
CCOc1ccc(COC(=O)C2CC2)cc1OC | {
"ESOL (logS)": -7.172495799999999,
"LogP": 2.5471000000000004,
"Molecular Weight": 250.29399999999995,
"QED": 0.7277450538283198
} | C14H18O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16... |
CN1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1=O | {
"ESOL (logS)": -6.512106200000002,
"LogP": 3.355100000000002,
"Molecular Weight": 430.3860000000001,
"QED": 0.6371567485307651
} | C21H17F3N4O3 | ['[5*]N1CCN(C)C(=O)C1', '[1*]C([6*])=O', '[14*]c1ccc2cc([16*])ccc2n1', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)C(=O)C1', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[14*]c1ccc2cc([16*])ccc2n1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccc2cc([16*])ccc2n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
Cc1occc1COC(=O)c1ccc(NC(=O)c2ccco2)cc1 | {
"ESOL (logS)": -7.548885600000002,
"LogP": 3.790320000000002,
"Molecular Weight": 325.32000000000005,
"QED": 0.721740397349386
} | C18H15NO5 | ['[16*]c1ccoc1C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8'... |
CN(Cc1c(F)cccc1Cl)C(=O)c1cnc2ccccc2n1 | {
"ESOL (logS)": -6.2340594000000005,
"LogP": 3.6945000000000023,
"Molecular Weight": 329.762,
"QED": 0.7358292267411948
} | C17H13ClFN3O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
O=C(c1cccs1)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])s3)s2)CC1 | {
"ESOL (logS)": -6.747693400000001,
"LogP": 3.1987000000000014,
"Molecular Weight": 407.5020000000001,
"QED": 0.48706630513348514
} | C15H13N5O3S3 | ['[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N1CCN([5*])CC1', '[14*]c1nnc([14*])s1', '[14*]c1ccc([N+](=O)[O-])s1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[14*]c1nnc([14*])s1', '[14*]c1ccc([N+](=O)[O-])s1', ['14', '14']]] |
CC(Cl)(Cl)C(NC(=O)c1cccc(Cl)c1)N/C(=N/C#N)Nc1ccc(F)nc1 | {
"ESOL (logS)": -8.1363468,
"LogP": 3.662580000000001,
"Molecular Weight": 443.69700000000006,
"QED": 0.16340511640056932
} | C17H14Cl3FN6O | ['[4*]C([4*])C(C)(Cl)Cl', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', '[5*]NC(=NC#N)N[5*]', '[16*]c1ccc(F)nc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([4*])C(C)(Cl)Cl', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])C(C)(Cl)Cl', '[5*]NC(=NC#N)N[5*]', ['4', '5']], ['[5*]NC(=NC#N)N[5*]', '[16*]c1ccc(F)nc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']]] |
CC(C)Nc1cc(-c2cccc(Br)c2)cnn1 | {
"ESOL (logS)": -5.955148000000001,
"LogP": 3.7264000000000026,
"Molecular Weight": 292.18,
"QED": 0.9363966099758788
} | C13H14BrN3 | ['[4*]C(C)C', '[5*]N[5*]', '[14*]c1cc([16*])cnn1', '[16*]c1cccc(Br)c1'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])cnn1', ['5', '14']], ['[14*]c1cc([16*])cnn1', '[16*]c1cccc(Br)c1', ['16', '16']]] |
NC(=O)c1sc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1 | {
"ESOL (logS)": -10.588027200000003,
"LogP": 4.516400000000003,
"Molecular Weight": 545.5960000000002,
"QED": 0.31358323146371553
} | C28H24FN5O4S | ['[6*]C(N)=O', '[14*]c1nc([14*])c([14*])s1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[1*]C... |
O=C(CCc1ccccc1)N1CC(c2cccnc2)C1 | {
"ESOL (logS)": -5.982658800000001,
"LogP": 2.640200000000001,
"Molecular Weight": 266.34400000000005,
"QED": 0.8520389996826641
} | C17H18N2O | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', '[5*]N1CC([15*])C1', '[16*]c1cccnc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CC([15*])C1', '[16*]c1cccnc1', ['15', '16']]] |
COc1ccc(OC)c(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1 | {
"ESOL (logS)": -8.2814314,
"LogP": 2.5212000000000003,
"Molecular Weight": 344.3670000000001,
"QED": 0.7170302163202154
} | C18H20N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]... |
Cc1cccc(NS(=O)(=O)c2ccccc2C#N)c1 | {
"ESOL (logS)": -5.164964800000002,
"LogP": 2.6675000000000013,
"Molecular Weight": 272.329,
"QED": 0.9334094472621842
} | C14H12N2O2S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C#N'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C#N', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
Cc1nn2cnnc2c(C)c1CCC(=O)Nc1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.090324400000001,
"LogP": 2.5906400000000005,
"Molecular Weight": 331.326,
"QED": 0.7974767672392578
} | C16H15F2N5O | ['[16*]c1c(C)nn2cnnc2c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nn2cnnc2c1C', ['8', '16']]] |
CN1CCN(c2cc(-c3ccncc3)nc(-c3cccnc3)n2)CC1 | {
"ESOL (logS)": -5.206960200000001,
"LogP": 2.3524000000000003,
"Molecular Weight": 332.4110000000001,
"QED": 0.7337338211466368
} | C19H20N6 | ['[5*]N1CCN(C)CC1', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccncc1', '[16*]c1cccnc1'] | [['[5*]N1CCN(C)CC1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccncc1', ['14', '16']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CCc1cccc(OC2CN(C(=O)c3ncc(F)cc3F)C2)c1 | {
"ESOL (logS)": -6.355730600000001,
"LogP": 2.8256000000000014,
"Molecular Weight": 318.323,
"QED": 0.8704129835808251
} | C17H16F2N2O2 | ['[8*]CC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[14*]c1ncc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ncc(F)cc1F', ['6', '14']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc(CCCN(/C(S)=N/CCc2ccccc2)C(C)C)cc1OC | {
"ESOL (logS)": -12.531084600000003,
"LogP": 4.875300000000005,
"Molecular Weight": 400.58800000000014,
"QED": 0.3507416428457236
} | C23H32N2O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CCC[8*]', '[5*]N([5*])/C(S)=N/CC[8*]', '[16*]c1ccccc1', '[4*]C(C)C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N([5*])/C(S)=N/CC[8*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])/C(S)=N/CC[8*]', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[5*]N([5*])/C(S)=N/CC[8*]', '[... |
CCc1nc2n(n1)CCC[C@@H]2Nc1nccc(Oc2ccc(F)cc2)n1 | {
"ESOL (logS)": -7.419818800000002,
"LogP": 3.5089000000000015,
"Molecular Weight": 354.38900000000007,
"QED": 0.7554095809876559
} | C18H19FN6O | ['[8*]CC', '[5*]N[C@H]1CCCn2nc([14*])nc21', '[14*]c1ccnc([14*])n1', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[5*]N[C@H]1CCCn2nc([14*])nc21', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[8*]CC', '[5*]N[C@H]1CCCn2nc([14*])nc21', ['8', '14']]] |
Cc1cncc(C2NCCc3cc(C)c(F)cc32)c1 | {
"ESOL (logS)": -3.9069720000000006,
"LogP": 3.0726400000000016,
"Molecular Weight": 256.32399999999996,
"QED": 0.8478503055541639
} | C16H17FN2 | ['Cc1cncc(C2NCCc3cc(C)c(F)cc32)c1'] | [] |
COc1ccsc1C(=O)Nc1ccc(C(=O)NC(C)CO)cc1 | {
"ESOL (logS)": -7.1606094,
"LogP": 2.1196,
"Molecular Weight": 334.3970000000001,
"QED": 0.7549714384258187
} | C16H18N2O4S | ['[3*]OC', '[14*]c1sccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1sccc1[16*]', ['3', '16']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1... |
O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)nn1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -11.257841000000003,
"LogP": 4.132500000000003,
"Molecular Weight": 453.9300000000002,
"QED": 0.4433207681470469
} | C23H24ClN5O3 | ['[4*]C([8*])CC(=O)O', '[5*]N[5*]', '[14*]c1ccc([14*])nn1', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1ccc2c(n1)NCCC2', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[4*]C([8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[4*]CC[8*]', '[14*]c1ccc2c(n1)NCCC2', ['8', '14']], ['[4*]C([8*])CC(=O)O', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COC(=O)c1occc1CSc1nccn1C1CC1 | {
"ESOL (logS)": -6.6903016000000015,
"LogP": 2.8899000000000017,
"Molecular Weight": 278.3330000000001,
"QED": 0.6214692347460052
} | C13H14N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1occc1[16*]', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1ccnc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1occc1[16*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1occc1[16*]', ['8', '16']], ['[9*]n1ccnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
COc1ccccc1CNC(=O)C(C)Sc1ncccc1Cl | {
"ESOL (logS)": -8.2690108,
"LogP": 3.540600000000002,
"Molecular Weight": 336.84400000000005,
"QED": 0.8196765201945065
} | C16H17ClN2O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ncccc1Cl'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncccc1Cl', ['11', '14']]] |
CCOc1ccc(-n2cc(-c3cc4ccccc4oc3=O)[nH]c2=O)cc1 | {
"ESOL (logS)": -6.666570600000001,
"LogP": 3.3377000000000008,
"Molecular Weight": 348.35800000000006,
"QED": 0.5739393776452687
} | C20H16N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1cc([14*])[nH]c1=O', '[16*]c1cc2ccccc2oc1=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1cc([14*])[nH]c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1cc([14*])[nH]c1=O', '[16*]c1cc2ccccc2oc1=O', ['14', '16']]] |
CN(C)S(=O)(=O)c1ccc(C(=O)N2CCCC2)o1 | {
"ESOL (logS)": -3.9669381999999995,
"LogP": 0.7659,
"Molecular Weight": 272.32599999999996,
"QED": 0.814400095638488
} | C11H16N2O4S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([14*])o1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([14*])o1', ['6', '14']]] |
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -9.816679400000002,
"LogP": 3.9815000000000023,
"Molecular Weight": 422.3120000000001,
"QED": 0.7086971998211588
} | C20H21Cl2N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1'... |
Cc1cccc(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)c1C | {
"ESOL (logS)": -5.356112800000002,
"LogP": 2.2255400000000005,
"Molecular Weight": 337.4230000000001,
"QED": 0.862921861155009
} | C20H23N3O2 | ['[16*]c1cccc(C)c1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1C', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cc1nn(CC(=O)NC(C)c2cc3ccccc3o2)c(C)c1S(=O)(=O)N1CCc2ccccc21 | {
"ESOL (logS)": -9.226371000000004,
"LogP": 3.874940000000003,
"Molecular Weight": 478.5740000000003,
"QED": 0.4536810464612316
} | C25H26N4O4S | ['[9*]n1nc(C)c(S([12*])(=O)=O)c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1cc2ccccc2o1', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCc2ccccc21', '[9*]n1nc(C)c(S([12*])(=O)=O)c1C', ['5', '12']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c(S([12*])(=O)=O)c1C', ['8', '9']], ['[4*]C([8*])C', '[14*]c1cc2ccccc2o1', ['8', '14']]] |
O=c1[nH]nc(Cc2ccccc2)n1CCO | {
"ESOL (logS)": -3.8606477999999997,
"LogP": 0.15449999999999992,
"Molecular Weight": 219.24399999999997,
"QED": 0.7688142299972561
} | C11H13N3O2 | ['[9*]n1c([14*])n[nH]c1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CCO'] | [['[8*]CCO', '[9*]n1c([14*])n[nH]c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])n[nH]c1=O', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(C(=O)OC(C)(C)C)C1CCCN(C(=O)OCc2ccccc2)C1 | {
"ESOL (logS)": -6.258681600000001,
"LogP": 3.6545000000000023,
"Molecular Weight": 348.44300000000004,
"QED": 0.8364011070982531
} | C19H28N2O4 | ['[5*]N([5*])C', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N([5*])C', '[5*]N1CCCC([15*])C1', ['5', '... |
O=C(CNC(=O)c1cnccn1)NCCc1c[nH]c2ccccc12 | {
"ESOL (logS)": -6.4821652,
"LogP": 1.0465999999999998,
"Molecular Weight": 323.35600000000005,
"QED": 0.631020754136113
} | C17H17N5O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CC(NC(=O)c1ccsc1)c1ccc2c(c1)CC(=O)N2 | {
"ESOL (logS)": -5.2276381999999995,
"LogP": 2.7337000000000007,
"Molecular Weight": 286.35599999999994,
"QED": 0.9111689523397497
} | C15H14N2O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1', '[16*]c1ccc2c(c1)CC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)CC(=O)N2', ['8', '16']]] |
CCOC(=O)CC1NCCc2cc(F)c(OC)cc21 | {
"ESOL (logS)": -5.371068999999999,
"LogP": 1.9743,
"Molecular Weight": 267.29999999999995,
"QED": 0.8473348703499393
} | C14H18FNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC1NCCc2cc(F)c([16*])cc21', '[3*]OC'] | [['[1*]C(=O)CC1NCCc2cc(F)c([16*])cc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[1*]C(=O)CC1NCCc2cc(F)c([16*])cc21', ['3', '16']]] |
C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCO)cn2)n1 | {
"ESOL (logS)": -7.083812200000001,
"LogP": 2.8569000000000004,
"Molecular Weight": 366.44600000000014,
"QED": 0.5688234256110584
} | C19H18N4O2S | ['[8*]C([8*])C', '[16*]c1ccc2[nH]c(=O)sc2c1', '[9*]n1ccc([14*])n1', '[14*]c1ccc([16*])cn1', '[8*]CCO'] | [['[8*]C([8*])C', '[9*]n1ccc([14*])n1', ['8', '14']], ['[8*]C([8*])C', '[16*]c1ccc2[nH]c(=O)sc2c1', ['8', '16']], ['[8*]CCO', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1ccc([14*])n1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
CSc1ccc(C(C)NC(=O)c2cnn(C)c2C)cc1 | {
"ESOL (logS)": -6.117399400000001,
"LogP": 2.9414200000000017,
"Molecular Weight": 289.404,
"QED": 0.8803304173035401
} | C15H19N3OS | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn(C)c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1C', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CC(C)[C@@H](C)NC(=O)N1CCO[C@H](CC(=O)[O-])C1 | {
"ESOL (logS)": -3.8015410000000003,
"LogP": -0.4186999999999985,
"Molecular Weight": 257.30999999999995,
"QED": 0.741420620470011
} | C12H21N2O4- | ['[4*][C@H](C)C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCO[C@H]([13*])C1', '[8*]CC(=O)[O-]'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCO[C@H]([13*])C1', ['1', '5']], ['[4*][C@H](C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[8*]CC(=O)[O-]', '[5*]N1CCO[C@H]([13*])C1', ['8', '13']]] |
CC(C)n1cc(C(=O)N(CC(=O)NC(C)(C)C)C2CCCC2)cn1 | {
"ESOL (logS)": -7.0246818000000015,
"LogP": 2.7635000000000005,
"Molecular Weight": 334.46400000000017,
"QED": 0.9001429538848146
} | C18H30N4O2 | ['[8*]C(C)C', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]C(C)C', '[9*]n1cc([1... |
Cc1cc(NC(=O)C2CCN(C(=O)C3CC3)CC2)nc(C(C)C)n1 | {
"ESOL (logS)": -6.0908560000000005,
"LogP": 2.495520000000001,
"Molecular Weight": 330.432,
"QED": 0.9201559219561593
} | C18H26N4O2 | ['[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]C(C)C', '[14*]c1cc(C)nc([14*])n1', ['8', '14']]] |
COc1ccc(N(C)c2nc(C(=O)O)nc3ccccc23)cc1 | {
"ESOL (logS)": -6.277650000000001,
"LogP": 3.1045000000000007,
"Molecular Weight": 309.32500000000005,
"QED": 0.7978366378500289
} | C17H15N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[14*]c1nc([14*])c2ccccc2n1', '[6*]C(=O)O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[14*]c1nc([14*])c2ccccc2n1', ['6', '14']]] |
COc1ccc(OC2CCN(c3nc4c(nc3NC(C)C)CN(C)CC4)CC2)c(F)c1 | {
"ESOL (logS)": -8.607737000000004,
"LogP": 3.4803000000000024,
"Molecular Weight": 429.5400000000003,
"QED": 0.7542728172238833
} | C23H32FN5O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[14*]c1nc2c(nc1[14*])CN(C)CC2', '[5*]N[5*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc2c(nc1[14*])CN(C)CC2', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2c(nc1[14*])CN(C)CC2', ['5... |
COc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)c(OC)c1 | {
"ESOL (logS)": -8.453392000000003,
"LogP": 3.9920000000000027,
"Molecular Weight": 461.3600000000001,
"QED": 0.7288224703888282
} | C21H25BrN4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CC3CC(C1)CC([15*])(C3)C2', '[9*]n1cnc(Br)n1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C12CC3CC(C1)CC([15*])(C3)C2', ['6', '15']], ['[9*]n1cnc(Br)n1', '[15*]C12CC3CC(C... |
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3Cl)cc2)C1C(=O)NO | {
"ESOL (logS)": -7.973533400000001,
"LogP": 2.3285,
"Molecular Weight": 454.93200000000013,
"QED": 0.4553738987871594
} | C20H23ClN2O6S | ['[5*]N1CCC[C@@](C)(O)C1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[6*]C(=O)NO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC[C@@](C)(O)C1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(=O)NO', '[5*]N1CCC[C@@](C)(O)C1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC(=O)N1C(=S)NC(=O)[C@H]1Cc1ccccc1 | {
"ESOL (logS)": -3.1378703999999997,
"LogP": 0.8608999999999993,
"Molecular Weight": 248.30700000000002,
"QED": 0.7897702433862751
} | C12H12N2O2S | ['[1*]C(C)=O', '[5*]N1C(=S)NC(=O)[C@H]1[13*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1C(=S)NC(=O)[C@H]1[13*]', ['1', '5']], ['[8*]C[8*]', '[5*]N1C(=S)NC(=O)[C@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=S(=O)(C1CC1)N1CCOC2C(OCC3CC3)CCC21 | {
"ESOL (logS)": -5.861039600000001,
"LogP": 1.1369999999999996,
"Molecular Weight": 301.4080000000001,
"QED": 0.763884119537559
} | C14H23NO4S | ['[12*]S(=O)(=O)C1CC1', '[5*]N1CCOC2C([15*])CCC21', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCOC2C([15*])CCC21', ['3', '15']], ['[5*]N1CCOC2C([15*])CCC21', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(C)Cn1c(S)nnc1-c1ccncc1 | {
"ESOL (logS)": -4.5562576,
"LogP": 2.2848000000000006,
"Molecular Weight": 234.328,
"QED": 0.8285784028340649
} | C11H14N4S | ['[8*]CC(C)C', '[9*]n1c([14*])nnc1S', '[16*]c1ccncc1'] | [['[8*]CC(C)C', '[9*]n1c([14*])nnc1S', ['8', '9']], ['[9*]n1c([14*])nnc1S', '[16*]c1ccncc1', ['14', '16']]] |
COCCCNC(=O)C(=O)NC1CCCCCC1 | {
"ESOL (logS)": -5.4155482,
"LogP": 0.9780999999999993,
"Molecular Weight": 256.34599999999995,
"QED": 0.43754025123358414
} | C13H24N2O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']]] |
COc1cccc(OC)c1C(=O)Nc1cccnc1 | {
"ESOL (logS)": -5.5525104,
"LogP": 2.3510999999999997,
"Molecular Weight": 258.277,
"QED": 0.9140524247727401
} | C14H14N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']]] |
COc1ccc(C2ON(c3ccccc3)CC=C2C)cc1 | {
"ESOL (logS)": -6.2110730000000025,
"LogP": 4.134400000000003,
"Molecular Weight": 281.355,
"QED": 0.7894035716242565
} | C18H19NO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*]C1ON(c2ccccc2)CC=C1C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[13*]C1ON(c2ccccc2)CC=C1C', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CC(OC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1 | {
"ESOL (logS)": -4.6343412,
"LogP": 0.841,
"Molecular Weight": 274.276,
"QED": 0.8376491631751214
} | C14H14N2O4 | ['[4*]C([8*])C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1 | {
"ESOL (logS)": -7.384077600000002,
"LogP": 3.575020000000002,
"Molecular Weight": 429.32500000000016,
"QED": 0.8065293741833665
} | C18H18Cl2N2O4S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1Cl', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1Cl', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1Cl', ['6', '16']]] |
CCc1cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc2s1 | {
"ESOL (logS)": -6.755724600000001,
"LogP": 2.5132000000000003,
"Molecular Weight": 348.45300000000003,
"QED": 0.7381055129341022
} | C15H16N4O2S2 | ['[8*]CC', '[14*]c1cc2c([14*])ncnc2s1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2s1', ['5', '14']], ['[8*]CC', '[14*]c1cc2c([14*])ncnc2s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1C1CC1 | {
"ESOL (logS)": -11.364405000000005,
"LogP": 4.673200000000004,
"Molecular Weight": 503.5950000000005,
"QED": 0.37604749594369763
} | C30H33NO6 | ['[3*]OC', '[1*]C(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C([15*])(C)C(=O)C2=CN1[5*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[15*]C1CC1'] | [['[1*]C(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C([15*])(C)C(=O)C2=CN1[5*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C([15*])(C)C(=O)C2=CN1[5*]', ['3', '4']], ['[1*]C(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C([15*])(C)C(=O)C2=CN1[5*]', '[15*]C1CC1', ['5', '15']], ... |
COc1cccc(-c2nc(Nc3cccc(F)c3)c3cccnc3n2)c1 | {
"ESOL (logS)": -7.438816000000003,
"LogP": 4.5831000000000035,
"Molecular Weight": 346.36500000000007,
"QED": 0.5858481604562861
} | C20H15FN4O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1nc([14*])c2cccnc2n1', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cccnc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[14*]c1nc([14*])c2cccnc2n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1ccc2oc(C(=O)OC(C)C(=O)N(C)c3ccccc3)c(C)c2c1 | {
"ESOL (logS)": -7.981501800000002,
"LogP": 3.9581200000000027,
"Molecular Weight": 367.40100000000007,
"QED": 0.6386550654496068
} | C21H21NO5 | ['[3*]OC', '[14*]c1oc2ccc([16*])cc2c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[14*]c1oc2ccc([16*])cc2c1C', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2ccc([16*])cc2c1C', ['6', '14']]] |
COC(=O)N1[C@H]2CN3C4=C(C(=O)C(N)=C(C)C4=O)[C@@H](COC(N)=O)[C@@]3(OC)[C@@H]21 | {
"ESOL (logS)": -3.028069600000002,
"LogP": -1.1723999999999979,
"Molecular Weight": 392.36800000000017,
"QED": 0.4462682390176604
} | C17H20N4O7 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1[C@H]2CN3C4=C(C(=O)C(N)=C(C)C4=O)[C@@H]([15*])[C@@]3([15*])[C@@H]21', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(N)=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1[C@H]2CN3C4=C(C(=O)C(N)=C(C)C4=O)[C@@H]([15*])[C@@]3([15*])[C@@H]21', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[5*]N1[C@H]2CN3C4=C(C(=O)C(N)=C(C)C4=O)[C@@H]([15*])[C@@]3([15*])[C@@H]21', [... |
CN(Cc1ccccc1F)C(=O)NCc1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -8.346060400000002,
"LogP": 3.4936000000000025,
"Molecular Weight": 343.40200000000016,
"QED": 0.8733863387061295
} | C19H22FN3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1F', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=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*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[4... |
CCNc1cc(COC)nc(-c2ccc(C)s2)n1 | {
"ESOL (logS)": -6.724652800000001,
"LogP": 3.0917200000000014,
"Molecular Weight": 263.366,
"QED": 0.900163356110563
} | C13H17N3OS | ['[4*]CC', '[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', '[4*]C[8*]', '[3*]OC', '[14*]c1ccc(C)s1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[14*]c1ccc(C)s1', ['14', '14']]] |
COc1cc(/C=N/OCC(=O)Nc2ccc(OC(F)F)cc2)ccc1OCc1ccccc1 | {
"ESOL (logS)": -13.412783000000005,
"LogP": 4.864800000000003,
"Molecular Weight": 456.44500000000016,
"QED": 0.32923027792025417
} | C24H22F2N2O5 | ['[3*]OC', '[3*]O/N=C/c1ccc([16*])c([16*])c1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O/N=C/c1ccc([16*])c([16*])c1', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[3*]O/N=C/c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[3*]O/N=C/c1ccc([16*])c([16*])c1', ['... |
CCn1cc(-c2ccncc2)cc1C(=O)N1CCCCC1 | {
"ESOL (logS)": -5.632468000000001,
"LogP": 3.1961000000000013,
"Molecular Weight": 283.37500000000006,
"QED": 0.8673045433786284
} | C17H21N3O | ['[8*]CC', '[9*]n1cc([16*])cc1[14*]', '[16*]c1ccncc1', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1cc([16*])cc1[14*]', ['8', '9']], ['[9*]n1cc([16*])cc1[14*]', '[16*]c1ccncc1', ['16', '16']]] |
CC(C)C(=O)NCc1cccc(NC(=O)C2CCCC2)c1 | {
"ESOL (logS)": -7.009149200000001,
"LogP": 3.0875000000000012,
"Molecular Weight": 288.3910000000001,
"QED": 0.8744297800701116
} | C17H24N2O2 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC1CN(Cc2ccc(-n3ccnc3)cc2)CC(C)O1 | {
"ESOL (logS)": -5.0418018,
"LogP": 2.4815000000000005,
"Molecular Weight": 271.364,
"QED": 0.8588979030670184
} | C16H21N3O | ['[5*]N1CC(C)OC(C)C1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[4*]C[8*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(NC(=O)c1ccccc1)C(=O)NCC1COc2ccccc2O1 | {
"ESOL (logS)": -6.3638428,
"LogP": 1.7610999999999994,
"Molecular Weight": 340.379,
"QED": 0.869535119168329
} | C19H20N2O4 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']]] |
O[C@H]1C[C@@H](c2ccccc2)N2CCc3cc4c(cc3[C@@H]2C1)OCO4 | {
"ESOL (logS)": -4.277645400000002,
"LogP": 3.2105000000000015,
"Molecular Weight": 323.39200000000005,
"QED": 0.8749080772651024
} | C20H21NO3 | ['[13*][C@@H]1C[C@H](O)C[C@H]2c3cc4c(cc3CCN12)OCO4', '[16*]c1ccccc1'] | [['[13*][C@@H]1C[C@H](O)C[C@H]2c3cc4c(cc3CCN12)OCO4', '[16*]c1ccccc1', ['13', '16']]] |
O=C(NCCC(O)c1ccco1)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -7.003583400000002,
"LogP": 3.035700000000002,
"Molecular Weight": 303.4020000000001,
"QED": 0.8785939347779343
} | C18H25NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC([8*])O', '[14*]c1ccco1', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']], ['[4*]CCC([8*])O', '[14*]c1ccco1', ['8', '14']]] |
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](CC(O)(COCC#CCOCc3ccc(F)cc3)C[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 | {
"ESOL (logS)": -16.047711200000002,
"LogP": 7.37460000000001,
"Molecular Weight": 798.986,
"QED": 0.14553955723333006
} | C45H63FO11 | ['[13*][C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', '[4*]CC(O)(C[8*])C[8*]', '[3*]O[3*]', '[4*]CC#CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[13*][C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3'] | [['[3*]O[3*]', '[4*]CC(O)(C[8*])C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(O)(C[8*])C[8*]', '[13*][C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', ['8', '13']], ['[4*]CC(O)(C[8*])C[8*]'... |
Cc1nnc(C[NH+](C)CC(=O)N[C@H]2CCC[NH+](C3CCCCC3)C2)n1C | {
"ESOL (logS)": -5.217820200000004,
"LogP": -1.3655799999999956,
"Molecular Weight": 364.5380000000003,
"QED": 0.5837462123239895
} | C19H36N6O+2 | ['[14*]c1nnc(C)n1C', '[4*]C[8*]', '[5*][NH+]([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[5*][NH+]1CCC[C@H]([15*])C1', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]([5*])C', ['4', '5']], ['[5*]N[5*]', '[5*][NH+]1CCC[C@H]([15*])C1', ['5', '15']], ['[5*][NH+]1CCC[C@H]([15*])C1', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nnc(C)n1C', ['8', '14']]] |
Cc1cccc(C)c1NC(=O)CCCCCC1NC(=O)NC1C | {
"ESOL (logS)": -8.7133588,
"LogP": 3.262340000000001,
"Molecular Weight": 317.433,
"QED": 0.6755518450977821
} | C18H27N3O2 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)CCCCC[8*]', '[13*]C1NC(=O)NC1C'] | [['[1*]C(=O)CCCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C(=O)CCCCC[8*]', '[13*]C1NC(=O)NC1C', ['8', '13']]] |
N#CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl | {
"ESOL (logS)": -5.845879400000001,
"LogP": 3.6010800000000014,
"Molecular Weight": 276.645,
"QED": 0.9168507138366365
} | C11H8ClF3N2O | ['[1*]C(=O)CCC#N', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CCC#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
COc1ccc(C[C@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CC[N+]2(C)C)OCO4)cc1 | {
"ESOL (logS)": -16.334296800000004,
"LogP": 7.083200000000009,
"Molecular Weight": 712.884,
"QED": 0.1529327131008243
} | C42H52N2O8+2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C[C@H]1c2cc([16*])c([16*])c([16*])c2CC[N+]1(C)C', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[C@H]1c2cc3c(c([16*])c2CC[N+]1(C)C)OCO3', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[8*]C[C@H]1c2cc([16*])c([16*])c([16*])c2CC[N+]1(C)C', ['3', '16']], ['[3*]OC', '[8*]C[C@H]1c2cc([16*])c([16*])c([16*])c2CC[N+]1(C)C', ['3', '16']], ['[3*]OC', '[8*]C[C@H]1c2cc([16*])c([16*])c([16*])c2CC[N+]1(C)C', ['3', '16']], ['[3*]O[3*]', '[16*]c1c... |
N#Cc1ccccc1N1CCCN(S(=O)(=O)c2cccnc2)CC1 | {
"ESOL (logS)": -5.0212252,
"LogP": 1.85428,
"Molecular Weight": 342.42400000000004,
"QED": 0.8506576780527262
} | C17H18N4O2S | ['[16*]c1ccccc1C#N', '[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)c1cccnc1'] | [['[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)c1cccnc1', ['5', '12']], ['[5*]N1CCCN([5*])CC1', '[16*]c1ccccc1C#N', ['5', '16']]] |
CCCc1nnc(NC(=O)NCC(C)C(=O)OC)s1 | {
"ESOL (logS)": -6.422769399999999,
"LogP": 1.4212,
"Molecular Weight": 286.35699999999997,
"QED": 0.7714154769769545
} | C11H18N4O3S | ['[8*]CCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C(C)C[4*]', '[3*]OC'] | [['[1*]C(=O)C(C)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CCC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Cc1nn(C)c(C)c1CC(=O)NCc1ccc(F)cc1Cl | {
"ESOL (logS)": -6.1502406,
"LogP": 2.68834,
"Molecular Weight": 309.77200000000005,
"QED": 0.9436485890379173
} | C15H17ClFN3O | ['[16*]c1c(C)nn(C)c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1Cl', ['8', '16']]] |
Cc1cc(C(=O)Nc2ccc3c(c2)OCC(=O)N3)c(C)o1 | {
"ESOL (logS)": -4.261152600000001,
"LogP": 2.47964,
"Molecular Weight": 286.28700000000003,
"QED": 0.8883638431175738
} | C15H14N2O4 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCC(=O)N2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']]] |
CC1=NN(c2ccccc2)C(=S)/C1=C/Nc1ccc(C)c(C)c1 | {
"ESOL (logS)": -6.827310000000002,
"LogP": 4.822740000000004,
"Molecular Weight": 321.44900000000007,
"QED": 0.648408860315648
} | C19H19N3S | ['[5*]N/C=C1/C(=S)N(c2ccccc2)N=C1C', '[16*]c1ccc(C)c(C)c1'] | [['[5*]N/C=C1/C(=S)N(c2ccccc2)N=C1C', '[16*]c1ccc(C)c(C)c1', ['5', '16']]] |
NC(=O)C1CN(C(=O)COc2ccccc2F)C1 | {
"ESOL (logS)": -4.193285,
"LogP": 0.14820000000000033,
"Molecular Weight": 252.245,
"QED": 0.8285375906301499
} | C12H13FN2O3 | ['[6*]C(N)=O', '[5*]N1CC([15*])C1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[6*]C(N)=O', '[5*]N1CC([15*])C1', ['6', '15']]] |
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