smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)CC(=O)N1CCN(Cc2ccncc2)CC1 | {
"ESOL (logS)": -5.3387848,
"LogP": 1.7719,
"Molecular Weight": 261.369,
"QED": 0.8285929921221301
} | C15H23N3O | ['[1*]C(=O)CC(C)C', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COc1cc(Cn2cc(-c3ccc(O)c(O)c3)c(-c3ccc(O)c(O)c3)c2)cc(OC)c1OC | {
"ESOL (logS)": -10.074331200000003,
"LogP": 4.718600000000005,
"Molecular Weight": 463.4860000000002,
"QED": 0.29340352890189686
} | C26H25NO7 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C[8*]', '[9*]n1cc([16*])c([16*])c1', '[16*]c1ccc(O)c(O)c1', '[16*]c1ccc(O)c(O)c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c([16*])c1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[9*]n1... |
COc1ccc(C(=O)c2ccc(OC)cc2OC)c(OC)c1 | {
"ESOL (logS)": -7.6841812,
"LogP": 2.952000000000001,
"Molecular Weight": 302.326,
"QED": 0.7679073891843987
} | C17H18O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([1... |
N#CC(OC(=O)CCSc1ccccn1)C1CC1 | {
"ESOL (logS)": -7.0942542,
"LogP": 2.40918,
"Molecular Weight": 262.33400000000006,
"QED": 0.5816284337374676
} | C13H14N2O2S | ['[4*]C([8*])C#N', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1ccccn1', '[15*]C1CC1'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C#N', ['3', '4']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C#N', '[15*]C1CC1', ['8', '15']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1OC | {
"ESOL (logS)": -7.680394200000001,
"LogP": 3.9589000000000025,
"Molecular Weight": 318.75600000000003,
"QED": 0.6694470042329029
} | C17H15ClO4 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[6*]C(=O)C=[7*]', '[16*]c1cc(Cl)ccc1O', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc(Cl)ccc1O', ['6', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[6*]C(=O)C=[7*]', ['7', '7']]] |
COc1ccc(-c2oc3ccccc3c(=O)c2OCCCCCCN2CCCC2)cc1OC | {
"ESOL (logS)": -13.856376600000008,
"LogP": 5.512200000000005,
"Molecular Weight": 451.56300000000044,
"QED": 0.3582521346553223
} | C27H33NO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1oc2ccccc2c(=O)c1[16*]', '[3*]O[3*]', '[4*]CCCCCC[4*]', '[5*]N1CCCC1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1oc2ccccc2c(=O)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCCCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[14*]c1oc2ccccc2c(=O)c1[16*]', '[16*]c1ccc([16*])c([1... |
O=C(Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)NCC1CCNCC1 | {
"ESOL (logS)": -7.564571200000001,
"LogP": 2.7091000000000003,
"Molecular Weight": 448.3610000000003,
"QED": 0.6571752201131491
} | C21H26BrN3O3 | ['[1*]C(=O)C[8*]', '[9*]n1c2c(c3cc(Br)ccc31)CC[C@@H]([15*])C2', '[6*]C(=O)O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCNCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[9*]n1c2c(c3cc(Br)ccc31)CC[C@@H]([15*])C2', ['6', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c2c(c3cc(Br)ccc31)CC[C@@H]([15*])C2', ['8', '9']], ['[4*]C[8*]', '[15*]C1CCNCC1', ['8', '15']]] |
COc1ccc(OCc2noc(CN3C[C@@H](C)OC[C@H]3C)n2)cc1 | {
"ESOL (logS)": -7.3128376,
"LogP": 2.2664,
"Molecular Weight": 333.38800000000003,
"QED": 0.8028514358426215
} | C17H23N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1C[C@@H](C)OC[C@H]1C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1C[C@@H](C)OC[C@H]1C', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccn2)cc1 | {
"ESOL (logS)": -7.599329400000002,
"LogP": 0.6759000000000015,
"Molecular Weight": 432.5020000000001,
"QED": 0.6214243616249446
} | C20H24N4O5S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '... |
Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 | {
"ESOL (logS)": -6.024357,
"LogP": 1.7011999999999996,
"Molecular Weight": 432.35500000000013,
"QED": 0.38581496263808535
} | C16H12F4N4O4S | ['[12*]S(=O)(=O)c1ccc(N)cc1', '[5*]N[5*]', '[10*]N1C(=O)NC([13*])([13*])C1=O', '[8*]C(F)(F)F', '[16*]c1ccc(F)cc1'] | [['[10*]N1C(=O)NC([13*])([13*])C1=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(N)cc1', ['5', '12']], ['[8*]C(F)(F)F', '[10*]N1C(=O)NC([13*])([13*])C1=O', ['8', '13']], ['[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccc(F)cc1', ['10', '16']]] |
N=c1ccn2c(n1)O[C@H]1[C@H](OC(=O)c3ccccc3)[C@@H](CO)O[C@H]12 | {
"ESOL (logS)": -3.5922224999999997,
"LogP": 0.23886999999999975,
"Molecular Weight": 329.31200000000007,
"QED": 0.7813348527431692
} | C16H15N3O5 | ['[13*][C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn32)[C@@H]1[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[8*]CO'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn32)[C@@H]1[15*]', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CO', '[13*][C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn32)[C@@H]1[15*]', ['8', '13']]] |
Cc1noc(C2CCC3C(CCN3Cc3scnc3C)O2)n1 | {
"ESOL (logS)": -5.246241800000001,
"LogP": 2.6375400000000013,
"Molecular Weight": 320.41800000000006,
"QED": 0.8660686812796157
} | C15H20N4O2S | ['[14*]c1nc(C)no1', '[5*]N1CCC2OC([13*])CCC21', '[4*]C[8*]', '[14*]c1scnc1C'] | [['[4*]C[8*]', '[5*]N1CCC2OC([13*])CCC21', ['4', '5']], ['[4*]C[8*]', '[14*]c1scnc1C', ['8', '14']], ['[5*]N1CCC2OC([13*])CCC21', '[14*]c1nc(C)no1', ['13', '14']]] |
Cc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1C | {
"ESOL (logS)": -6.062238000000001,
"LogP": 3.3882400000000015,
"Molecular Weight": 343.8140000000001,
"QED": 0.6857359534716148
} | C18H18ClN3O2 | ['[7*]=Cc1cc(C)n(C)c1C', '[7*]=C1NC(=O)N([10*])C1=O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[7*]=Cc1cc(C)n(C)c1C', '[7*]=C1NC(=O)N([10*])C1=O', ['7', '7']], ['[8*]C[8*]', '[7*]=C1NC(=O)N([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(/C=C/C=C/c1cc2ccccc2n1S(=O)(=O)c1ccccc1)NO | {
"ESOL (logS)": -7.2226198,
"LogP": 2.953099999999999,
"Molecular Weight": 368.41400000000004,
"QED": 0.3136261043572543
} | C19H16N2O4S | ['[7*]=CC(=O)NO', '[7*]=CC=[7*]', '[7*]=Cc1cc2ccccc2n1S(=O)(=O)c1ccccc1'] | [['[7*]=CC(=O)NO', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=Cc1cc2ccccc2n1S(=O)(=O)c1ccccc1', ['7', '7']]] |
Cc1ccc(C(=O)NN2CCOCC2)cc1 | {
"ESOL (logS)": -3.034058999999999,
"LogP": 0.9720199999999997,
"Molecular Weight": 220.27199999999996,
"QED": 0.8072196358917638
} | C12H16N2O2 | ['[16*]c1ccc(C)cc1', '[6*]C(=O)NN1CCOCC1'] | [['[6*]C(=O)NN1CCOCC1', '[16*]c1ccc(C)cc1', ['6', '16']]] |
Cc1cc(NC(=O)c2cccc(F)c2F)ccc1N | {
"ESOL (logS)": -4.6398694,
"LogP": 3.1077200000000005,
"Molecular Weight": 262.259,
"QED": 0.816924250689562
} | C14H12F2N2O | ['[16*]c1ccc(N)c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(N)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1F', ['6', '16']]] |
Cc1noc(C(NCc2ncc(-c3ccccc3)o2)C(C)C)n1 | {
"ESOL (logS)": -7.972262200000001,
"LogP": 3.5199200000000026,
"Molecular Weight": 312.37300000000005,
"QED": 0.7501478552851847
} | C17H20N4O2 | ['[14*]c1nc(C)no1', '[4*]C([8*])C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1'] | [['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(C)C', '[14*]c1nc(C)no1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NC1CCCCC1)N1CCN(CCO)CC1 | {
"ESOL (logS)": -3.7155623999999996,
"LogP": 0.6386000000000001,
"Molecular Weight": 255.36199999999994,
"QED": 0.7778784855004329
} | C13H25N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
O=S1(=O)N=C(NCc2ccc3c(c2)OCCO3)c2ccccc21 | {
"ESOL (logS)": -4.041058,
"LogP": 1.6964999999999997,
"Molecular Weight": 330.365,
"QED": 0.9067240535237828
} | C16H14N2O4S | ['[5*]NC1=NS(=O)(=O)c2ccccc21', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[4*]C[8*]', '[5*]NC1=NS(=O)(=O)c2ccccc21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
CC(C)C(=O)N1CCCC(COc2ccc(C(=O)NC3CC3)cc2)C1 | {
"ESOL (logS)": -7.948507000000001,
"LogP": 2.8522000000000016,
"Molecular Weight": 344.4550000000001,
"QED": 0.8631765254314592
} | C20H28N2O3 | ['[1*]C(=O)C(C)C', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C(C)C', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*... |
COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C(C#N)=C[C@@](C)(COS(C)(=O)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 | {
"ESOL (logS)": -9.424946400000007,
"LogP": 5.622080000000007,
"Molecular Weight": 571.7800000000002,
"QED": 0.31797488869248647
} | C32H45NO6S | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C(C#N)=C[C@]([15*])(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[4*]C[8*]', '[3*]OS(C)(=O)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OS(C)(=O)=O', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C(C#N)=C[C@]([15*])(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']], ['[4*]C[8*]', '[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C(C#N)=C... |
CSC(=S)NCc1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -6.134634200000001,
"LogP": 4.091100000000003,
"Molecular Weight": 273.42600000000004,
"QED": 0.8459460955154632
} | C15H15NS2 | ['[5*]NC(=S)SC', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]NC(=S)SC', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
NC(=O)c1ccc(OCC(=O)Nc2nncs2)cc1 | {
"ESOL (logS)": -5.1497516,
"LogP": 0.6544999999999997,
"Molecular Weight": 278.293,
"QED": 0.8347775414550117
} | C11H10N4O3S | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cn1cc(C(=O)NCc2ccco2)c(C(C)(C)C)n1 | {
"ESOL (logS)": -4.761793,
"LogP": 2.2406000000000006,
"Molecular Weight": 261.325,
"QED": 0.9213798549496102
} | C14H19N3O2 | ['[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
CCC(=O)Nc1nc2cc(NC(=O)C3CC3)ccc2s1 | {
"ESOL (logS)": -6.083811000000001,
"LogP": 2.9933000000000014,
"Molecular Weight": 289.36,
"QED": 0.9085762087301703
} | C14H15N3O2S | ['[1*]C(=O)CC', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2s1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
COc1ccc([C@@H]2C[C@@H](SC3CCCC3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccccc2C)cc1 | {
"ESOL (logS)": -10.737133400000003,
"LogP": 4.884520000000004,
"Molecular Weight": 489.65900000000016,
"QED": 0.5965221202032743
} | C25H31NO5S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1C[C@@H]([15*])[C@H]([15*])C[C@H]1[13*]', '[11*]S[11*]', '[15*]C1CCCC1', '[6*]C(=O)O', '[12*]S(=O)(=O)c1ccccc1C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1C[C@@H]([15*])[C@H]([15*])C[C@H]1[13*]', '[12*]S(=O)(=O)c1ccccc1C', ['5', '12']], ['[6*]C(=O)O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C[C@H]1[13*]', ['6', '15']], ['[11*]S[11*]', '[5*]N1C[C@@H]([15*])[C@H]([15*])C[C@H]1[13*]', ['11', '15']], ['[11*]S[11*]', '[15*]C1... |
CCC(NCC(O)c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.779605200000001,
"LogP": 3.4609000000000023,
"Molecular Weight": 255.36100000000002,
"QED": 0.8281872750934929
} | C17H21NO | ['[4*]C([8*])CC', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CCc1nc(CC(=O)Nc2c(C)cccc2C(C)C)cs1 | {
"ESOL (logS)": -7.871814200000001,
"LogP": 4.318520000000003,
"Molecular Weight": 302.443,
"QED": 0.8934767643346038
} | C17H22N2OS | ['[8*]CC', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
COC(=O)c1ccc(CNC(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)cc1 | {
"ESOL (logS)": -8.9401998,
"LogP": 2.0601999999999996,
"Molecular Weight": 399.3990000000001,
"QED": 0.5162150524192765
} | C21H21NO7 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[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']], ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '... |
COc1cc2c3c(c1OC)-c1ccccc1CC3[N+](C)(C)CC2 | {
"ESOL (logS)": -5.380900400000002,
"LogP": 3.600500000000002,
"Molecular Weight": 310.41700000000014,
"QED": 0.7891567094610504
} | C20H24NO2+ | ['[3*]OC', '[16*]c1cc2c3c(c1[16*])-c1ccccc1CC3[N+](C)(C)CC2', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c3c(c1[16*])-c1ccccc1CC3[N+](C)(C)CC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c3c(c1[16*])-c1ccccc1CC3[N+](C)(C)CC2', ['3', '16']]] |
CNC(=O)c1ccc(C)c(NC(C)c2ccsc2)c1 | {
"ESOL (logS)": -6.432420400000001,
"LogP": 3.589220000000002,
"Molecular Weight": 274.389,
"QED": 0.8942661607961074
} | C15H18N2OS | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccsc1', ['8', '16']]] |
CCN(CC(=O)NC(C)C)C(=O)COc1ccccc1O | {
"ESOL (logS)": -7.169759199999999,
"LogP": 1.1440999999999995,
"Molecular Weight": 294.351,
"QED": 0.7902941958616215
} | C15H22N2O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1O', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']]... |
COc1ccc(-c2n[nH]cc2-c2cnc(C)s2)c(O)c1 | {
"ESOL (logS)": -5.4099094,
"LogP": 3.2228200000000014,
"Molecular Weight": 287.34400000000005,
"QED": 0.775574330895313
} | C14H13N3O2S | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[14*]c1n[nH]cc1[16*]', '[14*]c1cnc(C)s1'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc([16*])c(O)c1', ['14', '16']], ['[14*]c1cnc(C)s1', '[14*]c1n[nH]cc1[16*]', ['14', '16']]] |
CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)Cn1ncc2ccccc21 | {
"ESOL (logS)": -5.137384400000001,
"LogP": -0.11049999999999871,
"Molecular Weight": 343.38700000000006,
"QED": 0.7916296741008397
} | C17H21N5O3 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc21'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc21', ['8', '9']]] |
Fc1ccccc1C[NH2+]CCC[NH+]1CCOCC1 | {
"ESOL (logS)": -5.1513728,
"LogP": -0.8056999999999981,
"Molecular Weight": 254.34899999999993,
"QED": 0.6394521486023659
} | C14H23FN2O+2 | ['[16*]c1ccccc1F', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*]CCC[4*]', '[5*][NH+]1CCOCC1'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*][NH+]1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COCCN(C)CC[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OCC12)OCO3.Cl | {
"ESOL (logS)": -11.397625200000004,
"LogP": 3.546500000000002,
"Molecular Weight": 536.0210000000004,
"QED": 0.4834809709133852
} | C27H34ClNO8 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])C', '[4*]CC[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OCC12)OCO3', '[3*]OC', '[3*]OC', 'Cl'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OCC12)OCO3', ['3', '16']], ['[3*]OC', '[4*]CC[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OCC12)OCO3', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[C@@H]1c2cc3c(cc2... |
O=S(=O)(O)O[C@@H]1[C@@H](CO)O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)[C@H](O)[C@H]1O | {
"ESOL (logS)": -7.0534224000000005,
"LogP": 0.27399999999999985,
"Molecular Weight": 470.4520000000001,
"QED": 0.24120113453310585
} | C20H22O11S | ['[3*]OS(=O)(=O)O', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[7*]=Cc1cc([16*])cc(O)c1', '[7*]=Cc1ccc(O)cc1'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', ['3', '13']], ['[3*]OS(=O)(=O)O', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', ['3', '15']], ['[3*]O[3*]', '[7*]=Cc1cc([16*])cc(O)c1', ['3', '16']], ['[7*]=Cc1cc([16*])cc(O)c1', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[8*]CO', '[13*][C@@H]1... |
C[C@H](NC(=O)[C@@H]1CCCS1)c1ccc(-c2cccnc2)cc1 | {
"ESOL (logS)": -6.8805976000000015,
"LogP": 3.8214000000000024,
"Molecular Weight": 312.438,
"QED": 0.9328990018811703
} | C18H20N2OS | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CCCS1', '[16*]c1ccc([16*])cc1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1CCCS1', ['6', '13']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccnc1', ['16', '16']]] |
NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 | {
"ESOL (logS)": -4.764543400000001,
"LogP": 0.4066000000000003,
"Molecular Weight": 339.41700000000014,
"QED": 0.8573520214909117
} | C15H21N3O4S | ['[6*]C(N)=O', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCOCC1', '[5*]N1CCCC1'] | [['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['6', '16']]] |
COc1cccc(NC(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)c1 | {
"ESOL (logS)": -5.8706576,
"LogP": 2.21174,
"Molecular Weight": 334.39700000000005,
"QED": 0.8952919901272749
} | C16H18N2O4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)c(C)c(S(N)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)c(C)c(S(N)(=O)=O)c1', ['6', '16']]] |
CCN(CCC#N)C(=O)CNc1cccc(Cl)c1OC | {
"ESOL (logS)": -8.1130624,
"LogP": 2.5226800000000003,
"Molecular Weight": 295.7700000000001,
"QED": 0.8392686255338757
} | C14H18ClN3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']]] |
Cc1cc2ncn(-c3ncnc4sc5c(c34)CCC(C)C5)c2cc1C | {
"ESOL (logS)": -5.416804200000003,
"LogP": 4.7718400000000045,
"Molecular Weight": 348.47500000000014,
"QED": 0.4974527115108091
} | C20H20N4S | ['[9*]n1cnc2cc(C)c(C)cc21', '[14*]c1ncnc2sc3c(c12)CCC(C)C3'] | [['[9*]n1cnc2cc(C)c(C)cc21', '[14*]c1ncnc2sc3c(c12)CCC(C)C3', ['9', '14']]] |
COc1cccc([C@@H](C)NC(=O)c2ccc(-c3cn[nH]c3)c(OC)c2)c1 | {
"ESOL (logS)": -8.3212042,
"LogP": 3.584900000000001,
"Molecular Weight": 351.40600000000006,
"QED": 0.7115485627631232
} | C20H21N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1cn[nH]c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*][C@@H]([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']],... |
CCC1CCC(NC(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1 | {
"ESOL (logS)": -7.477840000000001,
"LogP": 3.407600000000002,
"Molecular Weight": 331.4600000000001,
"QED": 0.8683958918847673
} | C19H29N3O2 | ['[8*]CC', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[8*]CC', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([1... |
Cc1ccc(S(=O)(=O)n2nc(OC(=O)C(C)(C)C)cc2N)cc1 | {
"ESOL (logS)": -4.8600848,
"LogP": 1.96222,
"Molecular Weight": 337.40100000000007,
"QED": 0.8586088726031685
} | C15H19N3O4S | ['[14*]c1cc(N)n(S(=O)(=O)c2ccc(C)cc2)n1', '[3*]O[3*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[14*]c1cc(N)n(S(=O)(=O)c2ccc(C)cc2)n1', ['3', '14']]] |
CCS(=O)(=O)c1ccc(C(=O)NCC(O)c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -7.456875800000001,
"LogP": 2.252020000000001,
"Molecular Weight": 347.43600000000004,
"QED": 0.8394281288583255
} | C18H21NO4S | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(=O)(=O)CC)cc1', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCCC(Oc1ccc(-n2cc(C(F)(F)F)c(C)n2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1 | {
"ESOL (logS)": -13.167121400000005,
"LogP": 5.324220000000005,
"Molecular Weight": 489.4940000000002,
"QED": 0.4019053376532665
} | C25H26F3N3O4 | ['[4*]C([8*])CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1cc([16*])c(C)n1', '[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])CCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[9*]... |
Cn1cc(C(=O)NCCCc2nc(-c3ccc(F)cc3)no2)cn1 | {
"ESOL (logS)": -7.102111,
"LogP": 1.9718,
"Molecular Weight": 329.33500000000004,
"QED": 0.6988826177912233
} | C16H16FN5O2 | ['[16*]c1cnn(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']], ['[4*]CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccnc(-n2cncn2)c1 | {
"ESOL (logS)": -5.3478408,
"LogP": 1.4442,
"Molecular Weight": 349.35400000000004,
"QED": 0.7415164750160474
} | C17H15N7O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCNC1=O', '[14*]c1cc([16*])ccn1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[9*]n1cncn1', '[14*]c1cc([16*])ccn1', ['9', '14']], ['[10*]N1CCNC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCOC(=O)N1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1 | {
"ESOL (logS)": -4.5174032,
"LogP": 2.39062,
"Molecular Weight": 315.3730000000001,
"QED": 0.925168374612701
} | C17H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc2cc(C)ccc2[nH]1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc2cc(C)ccc2[nH]1', ['6', '14']]] |
CCCCC#CC(=O)C(F)(F)F | {
"ESOL (logS)": -3.8147306000000003,
"LogP": 2.311400000000001,
"Molecular Weight": 178.15299999999996,
"QED": 0.359990955973615
} | C8H9F3O | ['CCCCC#CC(=O)C(F)(F)F'] | [] |
Cc1ccsc1C(=O)NCC(c1cccc(F)c1)N1CCOCC1 | {
"ESOL (logS)": -7.2596662000000025,
"LogP": 2.998920000000001,
"Molecular Weight": 348.4430000000002,
"QED": 0.9031243255438605
} | C18H21FN2O2S | ['[14*]c1sccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[16*]c1cccc(F)c1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']], ['[4*]CC([4*])[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1 | {
"ESOL (logS)": -7.5255586,
"LogP": 2.0090999999999988,
"Molecular Weight": 404.48800000000017,
"QED": 0.5648493478827159
} | C20H24N2O5S | ['[3*]OC', '[5*]N1CCC([15*])(S(=O)(=O)c2ccc([16*])cc2)CC1', '[6*]C(=O)NO', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[5*]N1CCC([15*])(S(=O)(=O)c2ccc([16*])cc2)CC1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])(S(=O)(=O)c2ccc([16*])cc2)CC1', ['4', '5']], ['[6*]C(=O)NO', '[5*]N1CCC([15*])(S(=O)(=O)c2ccc([16*])cc2)CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)C(NCc1ccc(C#N)o1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -7.214437000000002,
"LogP": 3.3083800000000014,
"Molecular Weight": 320.348,
"QED": 0.7299873628213742
} | C19H16N2O3 | ['[3*]OC', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc(C#N)o1', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)C([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C#N)o1', ['8', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
Fc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)cc1 | {
"ESOL (logS)": -8.692238400000004,
"LogP": 4.941600000000004,
"Molecular Weight": 403.3920000000001,
"QED": 0.45013294987083274
} | C22H15F2N5O | ['[16*]c1ccc(F)cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1nc2occn2c1[14*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1ccnc([14*])n1', '[14*]c1nc2occn2c1[14*]', ['14', '14']], ['[14*]c1nc2occn2c1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1nc(C)c(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)s1 | {
"ESOL (logS)": -6.993927600000002,
"LogP": 3.714140000000002,
"Molecular Weight": 405.48700000000014,
"QED": 0.5459372271770919
} | C20H19N7OS | ['[14*]c1sc(C)nc1C', '[14*]c1noc([14*])n1', '[15*]C1([15*])CCC1', '[14*]c1ccc([16*])cn1', '[16*]c1cnc(N)nc1'] | [['[14*]c1sc(C)nc1C', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[15*]C1([15*])CCC1', ['14', '15']], ['[14*]c1ccc([16*])cn1', '[16*]c1cnc(N)nc1', ['14', '16']], ['[15*]C1([15*])CCC1', '[14*]c1ccc([16*])cn1', ['15', '16']]] |
CCN1CCCC(Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)C1 | {
"ESOL (logS)": -7.189787000000001,
"LogP": 4.4212000000000025,
"Molecular Weight": 442.00500000000005,
"QED": 0.7033794865605727
} | C12H15Cl6N5 | ['[4*]CC', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[8*]C(Cl)(Cl)Cl', '[8*]C(Cl)(Cl)Cl'] | [['[4*]CC', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[8*]C(Cl)(Cl)Cl', '[14*]c1nc([14*])nc([14*])n1', ['8', '14']], ['[8*]C(Cl)(Cl)Cl', '[14*]c1nc([14*])nc([14*])n1', ['8', '14']]] |
COc1ccc(OC)c(NC(=O)NCC(O)c2ccccc2)c1 | {
"ESOL (logS)": -7.3915204,
"LogP": 2.5589000000000004,
"Molecular Weight": 316.357,
"QED": 0.7650012861325702
} | C17H20N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])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*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]CC([8*])O'... |
Cc1noc(C(C)C)c1C(=O)N(C)Cc1ccoc1C | {
"ESOL (logS)": -6.315708400000002,
"LogP": 3.2800400000000023,
"Molecular Weight": 276.336,
"QED": 0.8594490179307972
} | C15H20N2O3 | ['[14*]c1onc(C)c1[16*]', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccoc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[8*]C(C)C', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']]] |
COc1ccccc1-c1noc(CCCC(=O)Nc2cc(C)ccc2C)n1 | {
"ESOL (logS)": -9.6134518,
"LogP": 4.323440000000002,
"Molecular Weight": 365.43300000000005,
"QED": 0.6744492749917848
} | C21H23N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1noc([14*])n1', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[16*]c1cc(C)ccc1C'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CCCc1c(CO)nnn1-c1ccc(Cc2ccncc2)cc1 | {
"ESOL (logS)": -7.495664,
"LogP": 2.6979000000000006,
"Molecular Weight": 308.385,
"QED": 0.7602336340942214
} | C18H20N4O | ['[8*]CCC', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1ccncc1'] | [['[8*]CCC', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COC(=O)C1(NC(=O)c2cc(C)cc(C)c2)CCCC1 | {
"ESOL (logS)": -5.0901528,
"LogP": 2.5190400000000004,
"Molecular Weight": 275.34800000000007,
"QED": 0.8623630464084427
} | C16H21NO3 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1([15*])CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cc(C)cc(C)c1', ['6', '16']]] |
COC(=O)CCNC(=O)c1cccc(N(C)C)c1 | {
"ESOL (logS)": -5.4205126,
"LogP": 1.0454999999999997,
"Molecular Weight": 250.29800000000003,
"QED": 0.793408321669309
} | C13H18N2O3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N(C)C'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
O=C(NCc1ccco1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -6.6284938,
"LogP": 4.247200000000001,
"Molecular Weight": 337.21899999999994,
"QED": 0.8511718335139387
} | C14H9F6NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']]] |
COC(=O)C1CC(n2cnnn2)CN1C(=O)OC(C)(C)C | {
"ESOL (logS)": -2.885211,
"LogP": 0.3965999999999992,
"Molecular Weight": 297.31500000000005,
"QED": 0.7281406792106759
} | C12H19N5O4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CC([15*])CC1[13*]', '[9*]n1cnnn1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC([15*])CC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CC([15*])CC1[13*]', ['6', '13']], ['[9*]n1cnnn1', '[5*]N1CC([15*])CC1[13*]', ['9', '15']]] |
CCCc1c(Cn2ccnc2-c2ncccc2C#N)ncn2ncnc12 | {
"ESOL (logS)": -6.5679948,
"LogP": 2.25528,
"Molecular Weight": 344.382,
"QED": 0.5506394847857586
} | C18H16N8 | ['[8*]CCC', '[14*]c1ncn2ncnc2c1[16*]', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[14*]c1ncccc1C#N'] | [['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ncn2ncnc2c1[16*]', ['8', '14']], ['[8*]CCC', '[14*]c1ncn2ncnc2c1[16*]', ['8', '16']], ['[9*]n1ccnc1[14*]', '[14*]c1ncccc1C#N', ['14', '14']]] |
CCOC(=O)[C@@H]1C(=O)N=C(N2CC[NH+](C)CC2)N[C@H]1c1cccc(C)c1 | {
"ESOL (logS)": -3.531447600000002,
"LogP": -0.4684799999999958,
"Molecular Weight": 359.45000000000005,
"QED": 0.5638820183809545
} | C19H27N4O3+ | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[13*][C@@H]1NC(N2CC[NH+](C)CC2)=NC(=O)[C@H]1[15*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[13*][C@@H]1NC(N2CC[NH+](C)CC2)=NC(=O)[C@H]1[15*]', ['6', '15']], ['[13*][C@@H]1NC(N2CC[NH+](C)CC2)=NC(=O)[C@H]1[15*]', '[16*]c1cccc(C)c1', ['13', '16']]] |
CC(OC(=O)c1cnc2ccccc2n1)c1ccccc1Cl | {
"ESOL (logS)": -6.381843200000001,
"LogP": 4.201200000000003,
"Molecular Weight": 312.7560000000001,
"QED": 0.680049369121206
} | C17H13ClN2O2 | ['[4*]C([8*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccccc1Cl', ['8', '16']]] |
C=C1C(=O)O[C@H]2/C=C(\C)C(=O)C/C=C(/C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12 | {
"ESOL (logS)": -5.152474400000001,
"LogP": 3.2177000000000016,
"Molecular Weight": 344.40700000000004,
"QED": 0.43694251552976104
} | C20H24O5 | ['[15*][C@H]1C/C(C)=C\\CC(=O)/C(C)=C/[C@@H]2OC(=O)C(=C)[C@@H]21', '[3*]O[3*]', '[1*]C(=O)C(=[7*])C', '[7*]=CC'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C/C(C)=C\\CC(=O)/C(C)=C/[C@@H]2OC(=O)C(=C)[C@@H]21', ['3', '15']], ['[1*]C(=O)C(=[7*])C', '[7*]=CC', ['7', '7']]] |
N#Cc1ccc(NC(=O)COC(=O)Cc2ccc(F)cc2)cc1Cl | {
"ESOL (logS)": -7.297182400000001,
"LogP": 3.0751800000000014,
"Molecular Weight": 346.745,
"QED": 0.8437027289405882
} | C17H12ClFN2O3 | ['[16*]c1ccc(C#N)c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(C#N)c(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cn1cc(C(=O)Oc2c(F)cc(F)cc2Br)ccc1=O | {
"ESOL (logS)": -4.855964200000001,
"LogP": 2.645200000000001,
"Molecular Weight": 344.11100000000005,
"QED": 0.6217195203587614
} | C13H8BrF2NO3 | ['[16*]c1ccc(=O)n(C)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1c(F)cc(F)cc1Br'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1c(F)cc(F)cc1Br', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1', ['6', '16']]] |
CCc1ccc(C(C)NC(=O)C2CCN(C(N)=O)CC2)cc1 | {
"ESOL (logS)": -5.8137642,
"LogP": 2.2169,
"Molecular Weight": 303.406,
"QED": 0.8945772035322634
} | C17H25N3O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | {
"ESOL (logS)": -6.151178600000001,
"LogP": 2.7097000000000007,
"Molecular Weight": 318.398,
"QED": 0.9079742763578492
} | C16H18N2O3S | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(=O)N1c2ncnn2C(c2ccc(C)cc2)CC1c1ccccc1 | {
"ESOL (logS)": -6.504160400000002,
"LogP": 4.063920000000003,
"Molecular Weight": 346.4340000000001,
"QED": 0.718368805072521
} | C21H22N4O | ['[1*]C(=O)CC', '[5*]N1c2ncnn2C(c2ccc(C)cc2)CC1[13*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC', '[5*]N1c2ncnn2C(c2ccc(C)cc2)CC1[13*]', ['1', '5']], ['[5*]N1c2ncnn2C(c2ccc(C)cc2)CC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
COc1ccc2c(c1)CN(C(=O)NCCc1cnn(C)c1)CC2 | {
"ESOL (logS)": -5.5148448000000005,
"LogP": 1.7390999999999999,
"Molecular Weight": 314.38900000000007,
"QED": 0.9349618966326573
} | C17H22N4O2 | ['[3*]OC', '[5*]N1CCc2ccc([16*])cc2C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N1CCc2ccc([16*])cc2C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCc2ccc([16*])cc2C1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CC(N)(CO)c1ccc(Br)cc1 | {
"ESOL (logS)": -3.5002899999999992,
"LogP": 1.6152999999999997,
"Molecular Weight": 230.10499999999996,
"QED": 0.8102999020097372
} | C9H12BrNO | ['[8*]C(C)(N)CO', '[16*]c1ccc(Br)cc1'] | [['[8*]C(C)(N)CO', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Cc1cccc(CN2CC(c3nc(-c4cnccn4)no3)C2)c1 | {
"ESOL (logS)": -5.843298000000001,
"LogP": 2.4344200000000003,
"Molecular Weight": 307.3570000000001,
"QED": 0.7372139220620837
} | C17H17N5O | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N1CC([15*])C1', '[14*]c1noc([14*])n1', '[14*]c1cnccn1'] | [['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[14*]c1noc([14*])n1', '[14*]c1cnccn1', ['14', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CC([15*])C1', ['14', '15']]] |
COc1ccc(Nc2cc(C)nc(Nc3ccc(OC)cc3)n2)cc1 | {
"ESOL (logS)": -8.5399836,
"LogP": 4.289420000000002,
"Molecular Weight": 336.39500000000004,
"QED": 0.6997645156344375
} | C19H20N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCc1cccc(C)c1N(C(=O)C(=O)O)C(C)COC | {
"ESOL (logS)": -6.2741328,
"LogP": 2.0099199999999997,
"Molecular Weight": 279.33599999999996,
"QED": 0.8372308368957608
} | C15H21NO4 | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N([5*])[5*]', '[1*]C(=O)C(=O)O', '[4*]CC([4*])C', '[3*]OC'] | [['[1*]C(=O)C(=O)O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
CCc1nc(CN(c2ccc(C(C)=O)cc2)S(=O)(=O)CC)no1 | {
"ESOL (logS)": -8.0961532,
"LogP": 2.1909,
"Molecular Weight": 337.4010000000001,
"QED": 0.7190013761045009
} | C15H19N3O4S | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(C)=O', '[12*]S(=O)(=O)CC'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CC[C@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1C(=O)N1CCOCC1 | {
"ESOL (logS)": -14.760781000000001,
"LogP": 2.5245000000000006,
"Molecular Weight": 606.8300000000002,
"QED": 0.2551067545549592
} | C31H50N4O6S | ['[8*]CC', '[15*][C@H]1[C@H]([15*])[C@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cscn1', '[5*]N[5*]', '[4*][C@@H](C[8*])[C@@H](O)[C@@H](O)CC(C)C', '[15*]C1CCCCC1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])[C@@H](O)[C@@H](O)CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H]([15*])... |
O=C(NCC1CC1)c1cccnc1OCC(F)(F)F | {
"ESOL (logS)": -6.3386754000000005,
"LogP": 2.1625000000000005,
"Molecular Weight": 274.24199999999996,
"QED": 0.8948150733256598
} | C12H13F3N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
O=C(C(=O)N1CCN(c2ccc(N3C[C@H](CNC(=O)C4CC4)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12 | {
"ESOL (logS)": -10.464239200000003,
"LogP": 3.4524000000000017,
"Molecular Weight": 612.4560000000004,
"QED": 0.31231255426579735
} | C28H27BrFN5O5 | ['[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', '[10*]N1C[C@H]([13*])OC1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[16*]c1c[nH]c2ccc(Br)cc12'] | [['[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C(=O)C([6*])=O', '[16*]c1c[nH]c2ccc(Br)cc12', ['6', '16']], [... |
Cc1ccccc1CC(=O)Nc1cccc(N2CCCNC2=O)c1 | {
"ESOL (logS)": -6.491484800000001,
"LogP": 3.0959200000000013,
"Molecular Weight": 323.3960000000001,
"QED": 0.9080582461207808
} | C19H21N3O2 | ['[16*]c1ccccc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[10*]N1CCCNC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[10*]N1CCCNC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
COc1ccc2c(c1)CCNC2CCCCC1NCCc2cc(OC)ccc21 | {
"ESOL (logS)": -9.716238400000002,
"LogP": 4.338000000000004,
"Molecular Weight": 380.53200000000015,
"QED": 0.7015205203673165
} | C24H32N2O2 | ['[3*]OC', '[16*]c1ccc2c(c1)CCNC2CCCCC1NCCc2cc([16*])ccc21', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c(c1)CCNC2CCCCC1NCCc2cc([16*])ccc21', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(c1)CCNC2CCCCC1NCCc2cc([16*])ccc21', ['3', '16']]] |
COc1ccc(OC)c(-n2cc(-c3ccccc3Sc3ccc(C(F)(F)F)cc3)nn2)c1 | {
"ESOL (logS)": -10.576902400000002,
"LogP": 6.121500000000005,
"Molecular Weight": 457.4770000000001,
"QED": 0.34907823435580504
} | C23H18F3N3O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccc([16... |
Cc1ccc(C(N)=O)c(OC(C)C(=O)NCc2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -7.883789400000001,
"LogP": 2.8310200000000014,
"Molecular Weight": 346.8140000000001,
"QED": 0.8434242737069991
} | C18H19ClN2O3 | ['[16*]c1ccc(C)cc1[16*]', '[6*]C(N)=O', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Nc1ncnc2c1nc(SCCc1ccccc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -7.9985806,
"LogP": 0.4717999999999996,
"Molecular Weight": 483.4430000000001,
"QED": 0.22054888450314214
} | C18H22N5O7PS | ['[9*]n1c([14*])nc2c(N)ncnc21', '[11*]S[11*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OP(=O)(O)O'] | [['[3*]OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c([14*])nc2c(N)ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']], ['[11*]S[11*]', '[9*]n1c([14*]... |
Cc1cc(OC(F)F)c(C(=O)Nc2n[nH]c(-c3ccoc3)n2)s1 | {
"ESOL (logS)": -7.193569800000001,
"LogP": 3.2883200000000006,
"Molecular Weight": 340.31100000000004,
"QED": 0.7432947244702574
} | C13H10F2N4O3S | ['[14*]c1sc(C)cc1[16*]', '[3*]OC(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[14*]c1sc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc(C)cc1[16*]', ['6', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccoc1', ['14', '16']]] |
CCN(CC)C(=O)NCCCOC(C)C | {
"ESOL (logS)": -7.3305419999999994,
"LogP": 1.8528999999999998,
"Molecular Weight": 216.32499999999996,
"QED": 0.6598685791146119
} | C11H24N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
Cc1ccc(CN(C)CC(O)c2cccc(N)c2)o1 | {
"ESOL (logS)": -6.2295300000000005,
"LogP": 2.3356199999999996,
"Molecular Weight": 260.33700000000005,
"QED": 0.8099409930230841
} | C15H20N2O2 | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]CC([8*])O', '[16*]c1cccc(N)c1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[4*]CC([8*])O', '[16*]c1cccc(N)c1', ['8', '16']]] |
O=C1CCCN1CCN1CCN(CC(=O)N2CCCCCC2)CC1 | {
"ESOL (logS)": -5.758446000000002,
"LogP": 0.6290000000000018,
"Molecular Weight": 336.4800000000002,
"QED": 0.73878231823314
} | C18H32N4O2 | ['[10*]N1CCCC1=O', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[10*]N1CCCC1=O', ['8', '10']]] |
COc1ccnc(NC(=O)c2ccc3[nH]cnc3c2)c1 | {
"ESOL (logS)": -4.7251552,
"LogP": 2.2188,
"Molecular Weight": 268.276,
"QED": 0.7629059261218828
} | C14H12N4O2 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']]] |
N=c1ccn(CCCCCCn2ccc(=N)cc2)cc1 | {
"ESOL (logS)": -7.8811142,
"LogP": 2.5091400000000004,
"Molecular Weight": 270.38,
"QED": 0.726429970827067
} | C16H22N4 | ['[9*]n1ccc(=N)cc1', '[8*]CCCCCC[8*]', '[9*]n1ccc(=N)cc1'] | [['[8*]CCCCCC[8*]', '[9*]n1ccc(=N)cc1', ['8', '9']], ['[8*]CCCCCC[8*]', '[9*]n1ccc(=N)cc1', ['8', '9']]] |
CCOC(=O)C(C)(NS(=O)(=O)c1ccc(C)s1)C(C)C | {
"ESOL (logS)": -7.3215281999999995,
"LogP": 2.31262,
"Molecular Weight": 319.44800000000004,
"QED": 0.8167573059344235
} | C13H21NO4S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])(C)C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)s1'] | [['[1*]C(=O)C([4*])(C)C(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])(C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)s1', ['5', '12']]] |
c1csc(C2CN(Cc3cnc(C4CCCC4)s3)CCO2)n1 | {
"ESOL (logS)": -6.897428600000001,
"LogP": 3.830700000000003,
"Molecular Weight": 335.49800000000005,
"QED": 0.8509604711859247
} | C16H21N3OS2 | ['[14*]c1nccs1', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[15*]C1CCCC1'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[14*]c1nccs1', ['13', '14']], ['[14*]c1cnc([14*])s1', '[15*]C1CCCC1', ['14', '15']]] |
C=C1C(COC(C)=O)=C(C(=O)O)N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2S1(=O)=O | {
"ESOL (logS)": -4.9371258000000005,
"LogP": 0.26669999999999994,
"Molecular Weight": 413.40400000000017,
"QED": 0.3897617484105322
} | C17H19NO9S | ['[4*]CC1=C(C(=O)O)N2C(=O)C(=[7*])[C@H]2S(=O)(=O)C1=C', '[3*]O[3*]', '[1*]C(C)=O', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC1=C(C(=O)O)N2C(=O)C(=[7*])[C@H]2S(=O)(=O)C1=C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC1=C(C(=O)O)N2C(=O)C(=[7*])[C@H]2S(=O)(=O)C1=C', '[1*]C(=O)C=[7*]', ['7', '7']]] |
Nc1nc(CCCc2ccc(O)cc2)nc2cn(-c3ccccc3)nc12 | {
"ESOL (logS)": -7.219035200000002,
"LogP": 3.2786000000000017,
"Molecular Weight": 345.40600000000006,
"QED": 0.5792221624763482
} | C20H19N5O | ['[9*]n1cc2nc([14*])nc(N)c2n1', '[8*]CCC[8*]', '[16*]c1ccc(O)cc1', '[16*]c1ccccc1'] | [['[8*]CCC[8*]', '[9*]n1cc2nc([14*])nc(N)c2n1', ['8', '14']], ['[8*]CCC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[9*]n1cc2nc([14*])nc(N)c2n1', '[16*]c1ccccc1', ['9', '16']]] |
CN(Cc1ccccc1OCCCOCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1 | {
"ESOL (logS)": -12.785490000000003,
"LogP": 4.088900000000002,
"Molecular Weight": 423.4650000000001,
"QED": 0.46746700700567145
} | C24H25NO6 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]CC(=O)O', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']... |
O=C(NCc1ccncc1)C1=CCCC1C(=O)N1CCCC1 | {
"ESOL (logS)": -5.4357768,
"LogP": 1.6565999999999996,
"Molecular Weight": 299.3740000000001,
"QED": 0.9194122150618605
} | C17H21N3O2 | ['[1*]C(=O)C1=CCCC1[15*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C(=O)C1=CCCC1[15*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[1*]C(=O)C1=CCCC1[15*]', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
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