smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCCN(C(=O)CSc1cc(C)c2ccc(OC)cc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | {
"ESOL (logS)": -12.382018400000002,
"LogP": 3.957720000000001,
"Molecular Weight": 533.6540000000002,
"QED": 0.29586586994598596
} | C28H31N5O4S | ['[4*]CCCC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cc(C)c2ccc([16*])cc2n1', '[3*]OC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc(C)c2ccc([16*])cc2n1', ['3', '16']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O',... |
CC(C)S(=O)(=O)NC1=NCN(CCc2ccccc2)CN1 | {
"ESOL (logS)": -5.4644756,
"LogP": 0.7330999999999996,
"Molecular Weight": 310.423,
"QED": 0.8408627894849823
} | C14H22N4O2S | ['[12*]S(=O)(=O)C(C)C', '[5*]NC1=NCN([5*])CN1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]NC1=NCN([5*])CN1', ['4', '5']], ['[5*]NC1=NCN([5*])CN1', '[12*]S(=O)(=O)C(C)C', ['5', '12']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(C(=O)NCCCNC(=O)c2ccc(C)nc2)cc1 | {
"ESOL (logS)": -7.2970412,
"LogP": 2.2483400000000007,
"Molecular Weight": 311.385,
"QED": 0.8038414608737734
} | C18H21N3O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)nc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']]] |
Cc1cc(-c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)ccn1 | {
"ESOL (logS)": -5.827218800000001,
"LogP": 2.9629200000000004,
"Molecular Weight": 370.41600000000005,
"QED": 0.5989810243233359
} | C21H18N6O | ['[16*]c1ccnc(C)c1', '[14*]c1nccnc1[14*]', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2[nH]1', ['6', '14']], ['[14*]c1nccnc1[14*]', '[5*]N1CC([15*])C1', ['14', '15']], ['[14*]c1nccnc1[14*]', '[16*]c1ccnc(C)c1', ['14', '16']]] |
CCCc1ccc(NS(=O)(=O)c2c(C)oc(C)c2C(=O)OC)cc1 | {
"ESOL (logS)": -8.227723000000001,
"LogP": 3.436340000000002,
"Molecular Weight": 351.42400000000004,
"QED": 0.8058853322691089
} | C17H21NO5S | ['[8*]CCC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)oc(C)c1[16*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)oc(C)c1[16*]', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1c(C)oc(C)c1[16*]', ['6', '16']], ['[8*]CCC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCCC(=O)Nc1ccccc1C(=O)NC1CC1 | {
"ESOL (logS)": -8.408544800000001,
"LogP": 3.0976000000000017,
"Molecular Weight": 274.3640000000001,
"QED": 0.7505748847376222
} | C16H22N2O2 | ['[1*]C(=O)CCCCC', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COC(=O)CN1CCc2ccc(-c3cc(N[C@@H]4CCCc5ccccc54)nc(C)n3)cc21 | {
"ESOL (logS)": -8.555445800000005,
"LogP": 4.477020000000003,
"Molecular Weight": 428.5360000000003,
"QED": 0.6047404265239432
} | C26H28N4O2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCc2ccc([16*])cc21', '[14*]c1cc([14*])nc(C)n1', '[5*]N[C@@H]1CCCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccc([16*])cc21', ['4', '5']], ['[5*]N[C@@H]1CCCc2ccccc21', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[14*]c1cc([14*])nc(C)n1', '[5*]N1CCc2ccc([16*])cc21', ['14', '16']]] |
CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccco1)C(=O)NCCOC | {
"ESOL (logS)": -11.875177000000003,
"LogP": 2.688300000000001,
"Molecular Weight": 461.54000000000025,
"QED": 0.2640315486357994
} | C22H27N3O6S | ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', '[9*]n1c([14*])nc2cc([16*])c([16*])cc2c1=O', '[3*]OC', '[3*]OC', '[8*]C[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[9*]n1c([14*])nc2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[3*]OC', '[9*]n1c([14*])nc2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', ['4', '11']],... |
CC(C)N1CC(C(=O)Nc2ccc(C#N)cc2)CC1=O | {
"ESOL (logS)": -4.5830024,
"LogP": 1.7536800000000001,
"Molecular Weight": 271.32,
"QED": 0.90987409350852
} | C15H17N3O2 | ['[8*]C(C)C', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(C)C', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
Nc1cccc(CCC(=O)Nc2c(F)cccc2F)c1 | {
"ESOL (logS)": -6.213502200000001,
"LogP": 3.1183000000000014,
"Molecular Weight": 276.286,
"QED": 0.8429233950976326
} | C15H14F2N2O | ['[16*]c1cccc(N)c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc(N)c1', ['8', '16']]] |
COc1cc(/C=C/c2ccc(NCc3cc(N(C)C)ccc3O)cc2)cc(OC)c1.Cl | {
"ESOL (logS)": -11.610231200000005,
"LogP": 5.679700000000006,
"Molecular Weight": 440.97100000000006,
"QED": 0.4411678651957755
} | C25H29ClN2O3 | ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', '[7*]=Cc1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', '[5*]N(C)C', '[3*]OC', 'Cl'] | [['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[5*]N(C)C', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[7*]=Cc1cc([16*])cc([16*])c1', '[7*]=Cc1ccc([16*])cc1',... |
NS(=O)(=O)c1ccsc1C(=O)N1CCCC2(CNC(=O)O2)C1 | {
"ESOL (logS)": -3.0028554000000005,
"LogP": 0.11010000000000014,
"Molecular Weight": 345.4020000000001,
"QED": 0.7883950823470869
} | C12H15N3O5S2 | ['[14*]c1sccc1S(N)(=O)=O', '[1*]C([6*])=O', '[5*]N1CCCC2(CNC(=O)O2)C1'] | [['[1*]C([6*])=O', '[5*]N1CCCC2(CNC(=O)O2)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1S(N)(=O)=O', ['6', '14']]] |
COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1[N+](=O)[O-] | {
"ESOL (logS)": -6.2953086,
"LogP": 1.8029,
"Molecular Weight": 346.3680000000001,
"QED": 0.48286043361107733
} | C15H14N4O4S | ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[4*]C[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COc1cc(/C=C/C(=O)NNC(=O)c2ccccc2)cc(OC)c1OC | {
"ESOL (logS)": -7.4052276,
"LogP": 2.1868,
"Molecular Weight": 356.37800000000016,
"QED": 0.6120655314788283
} | C19H20N2O5 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[6*]C(=O)NNC(=O)C=[7*]', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)NNC(=O)C=[7*]', '[16*]c1ccccc1', ['6', '16']], ['[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[6*]C(=O)NNC(=O)C=[7*]', ['7... |
COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)C1 | {
"ESOL (logS)": -14.816975000000001,
"LogP": 4.432700000000002,
"Molecular Weight": 628.7700000000001,
"QED": 0.28516490183249826
} | C36H44N4O6 | ['[3*]OC', '[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C[C@H]([... |
Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Cl)cc3)C2)cc1C | {
"ESOL (logS)": -6.420729000000003,
"LogP": 4.737340000000004,
"Molecular Weight": 383.9040000000001,
"QED": 0.7520706029973171
} | C20H18ClN3OS | ['[13*]C1CC(c2ccc(C)c(C)c2)=NN1C1=NC(=O)CS1', '[16*]c1ccc(Cl)cc1'] | [['[13*]C1CC(c2ccc(C)c(C)c2)=NN1C1=NC(=O)CS1', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
O=C(Nc1nnc(C2CC2)s1)c1ccc(N2CCCC2=O)cc1 | {
"ESOL (logS)": -6.200659400000001,
"LogP": 2.794600000000001,
"Molecular Weight": 328.3970000000001,
"QED": 0.936232168521365
} | C16H16N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[15*]C1CC1', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[14*]c1nnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F | {
"ESOL (logS)": -9.561506600000001,
"LogP": 3.9394000000000027,
"Molecular Weight": 515.4330000000002,
"QED": 0.3987987552471809
} | C23H20F7N5O | ['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N1CCn2c([14*])nnc2[C@@H]1C[8*]', '[8*]C(F)(F)F', '[16*]c1ccc(F)cc1', '[16*]c1cc(F)c(F)cc1F'] | [['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N1CCn2c([14*])nnc2[C@@H]1C[8*]', ['1', '5']], ['[8*]C(F)(F)F', '[5*]N1CCn2c([14*])nnc2[C@@H]1C[8*]', ['8', '14']], ['[5*]N1CCn2c([14*])nnc2[C@@H]1C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[1*]C(=O)C[C@H](N)C[8*]', '[16*]c1cc(F)c(F)cc1F', ['8', '16']]] |
NC(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | {
"ESOL (logS)": -9.573043000000002,
"LogP": 2.5254000000000003,
"Molecular Weight": 443.5550000000001,
"QED": 0.43629360774809334
} | C25H29N7O | ['[4*]C([8*])C(N)=O', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]CCC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', '[9*]n1cnnc1'] | [['[4*]C([8*])C(N)=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C(N)=O', '[16*]c1ccccc1', ['8', '16']], ['[4*]CCC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']], ['[9*]n1cnnc1', '[16*]c1ccc2[nH]cc([16*])c2c1', ['9', '16']]] |
CNC(=O)c1cnc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc1Nc1cccc(OC(C)C)c1 | {
"ESOL (logS)": -8.9820524,
"LogP": 3.2802000000000016,
"Molecular Weight": 433.47200000000015,
"QED": 0.3015760908250267
} | C22H23N7O3 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['5', '16']], ['[5*]N[... |
O=C(Nn1c(CNN2C(=O)C(Cl)C2c2ccccc2)nc2ccccc2c1=O)c1ccncc1 | {
"ESOL (logS)": -8.124096600000001,
"LogP": 2.3709000000000007,
"Molecular Weight": 474.9080000000002,
"QED": 0.32783432996765394
} | C24H19ClN6O3 | ['[6*]C(=O)Nn1c([14*])nc2ccccc2c1=O', '[8*]CNN1C(=O)C(Cl)C1[13*]', '[16*]c1ccccc1', '[16*]c1ccncc1'] | [['[6*]C(=O)Nn1c([14*])nc2ccccc2c1=O', '[16*]c1ccncc1', ['6', '16']], ['[8*]CNN1C(=O)C(Cl)C1[13*]', '[6*]C(=O)Nn1c([14*])nc2ccccc2c1=O', ['8', '14']], ['[8*]CNN1C(=O)C(Cl)C1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
O=C(Nc1cccc2c(OC(=O)C(Cl)Cl)c(/C=C/c3ccc(S(=O)(=O)Nc4nccs4)cc3)cc(/N=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)c12)C(Cl)Cl | {
"ESOL (logS)": -20.713060999999996,
"LogP": 9.391499999999997,
"Molecular Weight": 911.68,
"QED": 0.03133150415072768
} | C34H23Cl4N7O7S4 | ['[1*]C(=O)C(Cl)Cl', '[5*]N[5*]', '[7*]=Cc1cc(/N=N/c2ccc(S([12*])(=O)=O)cc2)c2c([16*])cccc2c1[16*]', '[3*]O[3*]', '[1*]C(=O)C(Cl)Cl', '[7*]=Cc1ccc(S([12*])(=O)=O)cc1', '[5*]N[5*]', '[14*]c1nccs1', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)C(Cl)Cl', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(Cl)Cl', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[7*]=Cc1cc(/N=N/c2ccc(S([12*])(=O)=O)cc2)c2c([16*])cccc2c1[16*]', ['3', '16']], ['[5*]N[5*]', '[7*]=Cc1ccc(S([12*])(=O)=O)cc1', ['5', '12']], ['[5*]N[5*]', '[7*]=Cc1cc(/N=N/c2ccc(S([12*])(=O)=O)cc2)c2c([16*])cc... |
CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc(Cl)c4)ccc1c23 | {
"ESOL (logS)": -7.627215000000001,
"LogP": 4.2741000000000025,
"Molecular Weight": 386.86,
"QED": 0.7275107501031054
} | C19H15ClN2O3S | ['[12*]S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
CC(C)C1CCCCN1C(=O)c1c[nH]c2cccc(F)c12 | {
"ESOL (logS)": -5.469220200000002,
"LogP": 3.9577000000000027,
"Molecular Weight": 288.36600000000004,
"QED": 0.8918519525729963
} | C17H21FN2O | ['[8*]C(C)C', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12', ['6', '16']], ['[8*]C(C)C', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
N#C[C@@]1(NC(=O)C[C@@H](O)c2ccc(Cl)cc2)CCSC1 | {
"ESOL (logS)": -5.7667546000000005,
"LogP": 2.2789800000000007,
"Molecular Weight": 310.80600000000004,
"QED": 0.8945802556844478
} | C14H15ClN2O2S | ['[15*][C@]1(C#N)CCSC1', '[5*]N[5*]', '[1*]C(=O)C[C@H]([8*])O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[C@H]([8*])O', '[5*]N[5*]', ['1', '5']], ['[15*][C@]1(C#N)CCSC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[C@H]([8*])O', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -8.420098400000004,
"LogP": 5.515600000000006,
"Molecular Weight": 388.5920000000002,
"QED": 0.5096762418674395
} | C25H40O3 | ['[3*]OC', '[1*]C(=O)CC[C@H]([8*])C', '[15*][C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[1*]C(=O)CC[C@H]([8*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[C@H]([8*])C', '[15*][C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', ['8', '15']]] |
Cc1cc(C2CCC2)nc(N(C)Cc2cc(-c3ccccn3)no2)n1 | {
"ESOL (logS)": -7.579067800000002,
"LogP": 3.738920000000002,
"Molecular Weight": 335.41100000000006,
"QED": 0.7073784575473607
} | C19H21N5O | ['[14*]c1cc(C)nc([14*])n1', '[15*]C1CCC1', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1cc(C)nc([14*])n1', '[15*]C1CCC1', ['14', '15']]] |
Cc1ccc(-c2nn3c(=O)c(C)nnc3s2)cc1C | {
"ESOL (logS)": -3.219568400000001,
"LogP": 2.13826,
"Molecular Weight": 272.3330000000001,
"QED": 0.6806570990405076
} | C13H12N4OS | ['[16*]c1ccc(C)c(C)c1', '[14*]c1nn2c(=O)c(C)nnc2s1'] | [['[14*]c1nn2c(=O)c(C)nnc2s1', '[16*]c1ccc(C)c(C)c1', ['14', '16']]] |
CCN1CCN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -6.7964144000000015,
"LogP": 2.2146,
"Molecular Weight": 353.42200000000014,
"QED": 0.8373015210880889
} | C20H23N3O3 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1ccco1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C(=[7*])N[5*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1ccco1', ['7', '7']]] |
CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCCc2ccccc21 | {
"ESOL (logS)": -6.897413200000001,
"LogP": 2.6866000000000003,
"Molecular Weight": 332.396,
"QED": 0.8385718316325123
} | C19H24O5 | ['CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCCc2ccccc21'] | [] |
CCCCNc1cc(=O)n2c3c1nnn3C[C@H]1O[C@@H]2[C@H](O)[C@@H]1O | {
"ESOL (logS)": -3.6461033999999994,
"LogP": -0.5622000000000004,
"Molecular Weight": 321.337,
"QED": 0.646552288704167
} | C14H19N5O4 | ['[4*]CCCC', '[5*]N[5*]', '[16*]c1cc(=O)n2c3c1nnn3C[C@H]1O[C@@H]2[C@H](O)[C@@H]1O'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(=O)n2c3c1nnn3C[C@H]1O[C@@H]2[C@H](O)[C@@H]1O', ['5', '16']]] |
CC(C)n1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3cccc(C(F)(F)F)c3)nc12 | {
"ESOL (logS)": -8.798543000000002,
"LogP": 4.131300000000003,
"Molecular Weight": 513.5200000000001,
"QED": 0.43462868840723695
} | C26H26F3N5O3 | ['[8*]C(C)C', '[9*]n1nc2n([9*])c(=O)c3ccc([16*])cc3n2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc2n([9*])c(=O)c3ccc([16*])cc3n2c1=O', ['6', '16']], ['[8*]C(C)C', '[9*]n1nc2n([9*])c(=O)c3ccc([16*])cc3n2c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc2n([9*])c(=O)c3ccc([16*])cc3n2c1=O', ['8', '9']], ['[8*]C... |
Cc1nn(-c2ccccc2)c(Oc2cccc(Cl)c2)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O | {
"ESOL (logS)": -12.913631400000007,
"LogP": 6.523520000000007,
"Molecular Weight": 576.0990000000003,
"QED": 0.18893786615374686
} | C29H22ClN3O4S2 | ['[7*]=Cc1c(C)nn([9*])c1[14*]', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1cccc(Cl)c1', '[7*]=C1SC(=S)N([10*])C1=O', '[8*]C[C@H]([8*])C(=O)O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[7*]=Cc1c(C)nn([9*])c1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[7*]=Cc1c(C)nn([9*])c1[14*]', '[7*]=C1SC(=S)N([10*])C1=O', ['7', '7']], ['[8*]C[C@H]([8*])C(=O)O', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']], ['[8*]C[C@H]([8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']], ['[7*]=Cc... |
COc1ccc(OCCCC(=O)N2CCC(C)CC2)cc1 | {
"ESOL (logS)": -7.8496252,
"LogP": 3.112700000000002,
"Molecular Weight": 291.39099999999996,
"QED": 0.755942089834675
} | C17H25NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)CCC[4*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
CN1CC(C(=O)NC2(c3nccs3)CCCC2)CC1=O | {
"ESOL (logS)": -4.4983774,
"LogP": 1.5068999999999992,
"Molecular Weight": 293.39200000000005,
"QED": 0.9185478628676851
} | C14H19N3O2S | ['[15*]C1CC(=O)N(C)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']], ['[14*]c1nccs1', '[15*]C1([15*])CCCC1', ['14', '15']]] |
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccnn3C)CC2)cc1C | {
"ESOL (logS)": -4.7229142,
"LogP": 1.1836399999999996,
"Molecular Weight": 362.45500000000015,
"QED": 0.8217489675071246
} | C17H22N4O3S | ['[12*]S(=O)(=O)c1ccc(C)c(C)c1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccnn1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)c(C)c1', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1ccnn1C', ['6', '14']]] |
COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC(F)(F)F | {
"ESOL (logS)": -10.197041600000002,
"LogP": 4.3679000000000014,
"Molecular Weight": 476.3330000000001,
"QED": 0.5100764278598517
} | C19H14F6N4O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC(F)(F)F', '[9*]n1cncn1', '[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*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '1... |
Cn1cccc1C(=O)N1CCC2(CC1)CC(c1ccccc1)CO2 | {
"ESOL (logS)": -5.151948800000001,
"LogP": 3.2040000000000015,
"Molecular Weight": 324.42400000000004,
"QED": 0.8500290997699373
} | C20H24N2O2 | ['[14*]c1cccn1C', '[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC([15*])CO2', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC([15*])CO2', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[5*]N1CCC2(CC1)CC([15*])CO2', '[16*]c1ccccc1', ['15', '16']]] |
Cc1c(F)cccc1NC(=O)NCc1cnn(C)c1C | {
"ESOL (logS)": -5.0167292,
"LogP": 2.4977400000000003,
"Molecular Weight": 276.315,
"QED": 0.9045389280538005
} | C14H17FN4O | ['[16*]c1cccc(F)c1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1C', ['8', '16']]] |
Cc1ccc(NC(=O)OC(C)(C)C)cc1OCC(=O)NC1CC1 | {
"ESOL (logS)": -7.020046400000002,
"LogP": 2.9994200000000015,
"Molecular Weight": 320.38900000000007,
"QED": 0.8741561309761049
} | C17H24N2O4 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['... |
CS(=O)(=O)CCCOc1cccc(-n2ccnc2)c1 | {
"ESOL (logS)": -6.7502178,
"LogP": 1.6858,
"Molecular Weight": 280.34900000000005,
"QED": 0.7553973888180199
} | C13H16N2O3S | ['[4*]CCCS(C)(=O)=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[9*]n1ccnc1'] | [['[3*]O[3*]', '[4*]CCCS(C)(=O)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[9*]n1ccnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
O=C(c1ccc(C(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1 | {
"ESOL (logS)": -6.653446200000003,
"LogP": 4.5183000000000035,
"Molecular Weight": 422.4060000000001,
"QED": 0.6095061492894085
} | C24H17F3N2O2 | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[5*]N1CCN2C(=O)c3ccccc3C12[13*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN2C(=O)c3ccccc3C12[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1CCN2C(=O)c3ccccc3C12[13*]', '[16*]c1ccccc1', ['13', '16']]] |
COc1cc(Cl)cc(Oc2cc(=O)n(C)c(=O)n2C)c1 | {
"ESOL (logS)": -4.472731,
"LogP": 1.5383,
"Molecular Weight": 296.71,
"QED": 0.8617296331838773
} | C13H13ClN2O4 | ['[3*]OC', '[16*]c1cc([16*])cc(Cl)c1', '[3*]O[3*]', '[14*]c1cc(=O)n(C)c(=O)n1C'] | [['[3*]O[3*]', '[14*]c1cc(=O)n(C)c(=O)n1C', ['3', '14']], ['[3*]OC', '[16*]c1cc([16*])cc(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc(Cl)c1', ['3', '16']]] |
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-c3ccoc3)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12 | {
"ESOL (logS)": -10.953697000000002,
"LogP": 8.031200000000004,
"Molecular Weight": 573.5550000000001,
"QED": 0.2305461490769429
} | C34H21F2N3O4 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1oc2cc([16*])c([16*])cc2c1[16*]', '[16*]c1ccc(F)cc1', '[16*]c1ccoc1', '[14*]c1ccc2c(n1)-c1cc3c(F)cccc3n1CO2'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1oc2cc([16*])c([16*])cc2c1[16*]', ['6', '16']], ['[14*]c1oc2cc([16*])c([16*])cc2c1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1ccc2c(n1)-c1cc3c(F)cccc3n1CO2', '[14*]c1oc2cc([16*])c([16*])cc2c1[16*]', ['14', '16']], ['[14*]c1oc2cc([16*])c([16*])cc... |
CCn1nc(-c2nc(Cc3ccc(OC)cc3)no2)ccc1=O | {
"ESOL (logS)": -6.2193778,
"LogP": 1.9125999999999999,
"Molecular Weight": 312.32900000000006,
"QED": 0.7154381784026596
} | C16H16N4O3 | ['[8*]CC', '[9*]n1nc([14*])ccc1=O', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nc([14*])ccc1=O', '[14*]c1noc([14*])n1', ['14', '14']]] |
CCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.Cl | {
"ESOL (logS)": -16.2712256,
"LogP": 2.8678200000000014,
"Molecular Weight": 598.1450000000003,
"QED": 0.2427692168975796
} | C27H44ClN7O6 | ['[4*]CCCCC', '[5*]N([5*])C', '[4*]CC(=O)C([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)C([8*])CC', '[9*]n1cc([14*])nc([14*])c1=O', '[8*]C(C)(C)C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nonc1C', 'Cl'] | [['[1*]C(=O)C([8*])CC', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(=O)C([4*])CC(=O)O', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(=O)C([4*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([14*])nc([14*])c1=O', ['5', '14']], ['[1*]C(=O)C([... |
COc1ccc(OC)c(CNS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)c1 | {
"ESOL (logS)": -8.931542400000001,
"LogP": 3.9325000000000028,
"Molecular Weight": 414.52700000000027,
"QED": 0.599063514088142
} | C22H26N2O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1cc(CNC(=O)c2cnccn2)ccc1OC(F)F | {
"ESOL (logS)": -7.0719444,
"LogP": 2.0166,
"Molecular Weight": 309.27200000000005,
"QED": 0.8834567309230927
} | C14H13F2N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
C=C(C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C | {
"ESOL (logS)": -8.830546000000004,
"LogP": 9.054000000000002,
"Molecular Weight": 410.73000000000025,
"QED": 0.37806623477262286
} | C30H50 | ['C=C(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12'] | [] |
CC(=O)Nc1ccc(F)c(NC(=O)c2cc(C)n(C3CC3)c2C)c1 | {
"ESOL (logS)": -6.899598200000002,
"LogP": 3.789640000000002,
"Molecular Weight": 329.3750000000001,
"QED": 0.8962244839617318
} | C18H20FN3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']]] |
COc1cc(N)ccc1NC(=O)c1ccc(C)nc1 | {
"ESOL (logS)": -4.666082199999999,
"LogP": 2.2331199999999995,
"Molecular Weight": 257.293,
"QED": 0.8265091763830577
} | C14H15N3O2 | ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)nc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']]] |
CC/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -9.250209400000001,
"LogP": 2.4130000000000003,
"Molecular Weight": 445.48700000000014,
"QED": 0.31116098328886194
} | C22H23N9O2 | ['[6*]C(=O)N/N=C(\\CC)c1ccccc1', '[9*]n1nnc([14*])c1[14*]', '[14*]c1nonc1N', '[4*]C[8*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[6*]C(=O)N/N=C(\\CC)c1ccccc1', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[4*]C[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[14*]c1nonc1N', ['9', '14']]] |
Cc1cc(C)nc(N2CCCC(C(=O)Nc3nc(C)cs3)C2)n1 | {
"ESOL (logS)": -5.3624388000000005,
"LogP": 2.7134600000000004,
"Molecular Weight": 331.44500000000005,
"QED": 0.9361624744218835
} | C16H21N5OS | ['[14*]c1nc(C)cc(C)n1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[14*]c1nc(C)cc(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(N)=O)s3)CC2=O)cc1 | {
"ESOL (logS)": -7.0049412,
"LogP": 1.4155199999999997,
"Molecular Weight": 391.4780000000002,
"QED": 0.5677805119593451
} | C16H17N5O3S2 | ['[16*]c1ccc(C)cc1', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1', ['10', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
Fc1ccc(-c2nc3c(C4CCCC4)cccn3c2-c2ccnc(NC3CCCC3)n2)cc1 | {
"ESOL (logS)": -10.045619800000004,
"LogP": 6.609500000000006,
"Molecular Weight": 441.5540000000002,
"QED": 0.37858613382421413
} | C27H28FN5 | ['[16*]c1ccc(F)cc1', '[14*]c1nc2c([16*])cccn2c1[14*]', '[15*]C1CCCC1', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[14*]c1nc2c([16*])cccn2c1[14*]', '[14*]c1ccnc([14*])n1', ['14', '14']], ['[14*]c1nc2c([16*])cccn2c1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']], ['[15*]C1CCCC1', '[14*]c1nc2c([16*])cccn2c1[14*]', ['15', '16']]] |
O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2F)cc1)c1ccccc1F | {
"ESOL (logS)": -8.762422,
"LogP": 3.5664000000000025,
"Molecular Weight": 424.4500000000001,
"QED": 0.6328593324612155
} | C18H14F2N2O4S2 | ['[12*]S(=O)(=O)c1ccccc1F', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCCN(CCC)C(=O)c1cnc(C2CCCO2)nc1N | {
"ESOL (logS)": -7.0654496,
"LogP": 2.1725000000000003,
"Molecular Weight": 292.383,
"QED": 0.8686770514136726
} | C15H24N4O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[13*]C1CCCO1', '[14*]c1ncc([16*])c(N)n1', ['13', '14']]] |
NS(=O)(=O)c1cccc(NC(=O)CCc2cccc(Cl)c2)c1 | {
"ESOL (logS)": -6.922640200000001,
"LogP": 2.558700000000001,
"Molecular Weight": 338.81600000000003,
"QED": 0.877529813840142
} | C15H15ClN2O3S | ['[16*]c1cccc(S(N)(=O)=O)c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COc1ccc(OC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1 | {
"ESOL (logS)": -5.594025200000001,
"LogP": 2.8853000000000018,
"Molecular Weight": 319.40100000000007,
"QED": 0.634829594108926
} | C18H25NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
COC1CCCN(C(=O)Nc2ccn(-c3ncccc3Cl)n2)C1 | {
"ESOL (logS)": -5.360871000000001,
"LogP": 2.5634000000000006,
"Molecular Weight": 335.79500000000013,
"QED": 0.9352853848069409
} | C15H18ClN5O2 | ['[3*]OC', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl'] | [['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', ['9', '14']]] |
Cl.NCCN1C[C@H](Cc2cccc(N)n2)[C@@H](NCCCO)C1 | {
"ESOL (logS)": -7.056527200000001,
"LogP": -0.14079999999999931,
"Molecular Weight": 329.8760000000002,
"QED": 0.4953054263112352
} | C15H28ClN5O | ['Cl', '[4*]CCN', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', '[8*]C[8*]', '[14*]c1cccc(N)n1', '[5*]N[5*]', '[4*]CCCO'] | [['[4*]CCN', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', ['4', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', ['5', '15']], ['[8*]C[8*]', '[14*]c1cccc(N)n1', ['8', '14']], ['[8*]C[8*]', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', ['8', '15']]] |
Clc1ccccc1-c1nc2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.570329000000003,
"LogP": 5.017800000000003,
"Molecular Weight": 400.82500000000016,
"QED": 0.4161679698166199
} | C22H13ClN4O2 | ['[16*]c1ccccc1Cl', '[9*]n1c([14*])nc2nc3ccccc3nc21', '[16*]c1ccc2c(c1)OCO2'] | [['[9*]n1c([14*])nc2nc3ccccc3nc21', '[16*]c1ccc2c(c1)OCO2', ['9', '16']], ['[9*]n1c([14*])nc2nc3ccccc3nc21', '[16*]c1ccccc1Cl', ['14', '16']]] |
CC(=O)c1c(C)nc(C)nc1SCc1csc(-c2ccco2)n1 | {
"ESOL (logS)": -7.931833000000004,
"LogP": 4.304840000000004,
"Molecular Weight": 345.44900000000007,
"QED": 0.38990452388917163
} | C16H15N3O2S2 | ['[6*]C(C)=O', '[14*]c1nc(C)nc(C)c1[16*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[14*]c1ccco1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(C)=O', '[14*]c1nc(C)nc(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc(C)nc(C)c1[16*]', ['11', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
CCOC(=O)c1cccc(NC(=O)c2ccc(OC)cc2)c1 | {
"ESOL (logS)": -7.034067200000002,
"LogP": 3.124200000000002,
"Molecular Weight": 299.326,
"QED": 0.8615011435635191
} | C17H17NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c... |
Cc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1I | {
"ESOL (logS)": -6.0405712000000005,
"LogP": 2.3738200000000003,
"Molecular Weight": 475.33300000000014,
"QED": 0.46772401741056624
} | C15H14IN3O3S2 | ['[16*]c1ccc(C)c(I)c1', '[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(I)c1', ['6', '16']]] |
O=C(/C=C/C=C/CCCCCCc1ccc2c(c1)OCO2)N1CCCC1 | {
"ESOL (logS)": -11.431116600000003,
"LogP": 4.643100000000004,
"Molecular Weight": 355.4780000000002,
"QED": 0.3678128641358983
} | C22H29NO3 | ['[1*]C(=O)C=[7*]', '[7*]=CC=[7*]', '[7*]=CCCCCCC[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N1CCCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C=[7*]', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=CCCCCCC[8*]', ['7', '7']], ['[7*]=CCCCCCC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
O=C(O)C[C@@H](c1ccc2c(c1)OCC2)N1CC[C@@H](CCCc2ccc3c(n2)NCCC3)C1=O | {
"ESOL (logS)": -10.455150200000004,
"LogP": 3.7618000000000027,
"Molecular Weight": 449.55100000000033,
"QED": 0.6376323138384813
} | C26H31N3O4 | ['[8*]C([8*])CC(=O)O', '[16*]c1ccc2c(c1)OCC2', '[10*]N1CC[C@@H]([15*])C1=O', '[8*]CCC[8*]', '[14*]c1ccc2c(n1)NCCC2'] | [['[8*]C([8*])CC(=O)O', '[10*]N1CC[C@@H]([15*])C1=O', ['8', '10']], ['[8*]CCC[8*]', '[14*]c1ccc2c(n1)NCCC2', ['8', '14']], ['[8*]CCC[8*]', '[10*]N1CC[C@@H]([15*])C1=O', ['8', '15']], ['[8*]C([8*])CC(=O)O', '[16*]c1ccc2c(c1)OCC2', ['8', '16']]] |
Cc1ncc2c(n1)CN(Cc1cccc3c1OCCO3)CC2 | {
"ESOL (logS)": -4.1657671999999994,
"LogP": 2.1145199999999997,
"Molecular Weight": 297.35800000000006,
"QED": 0.8494638650297149
} | C17H19N3O2 | ['[5*]N1CCc2cnc(C)nc2C1', '[4*]C[8*]', '[16*]c1cccc2c1OCCO2'] | [['[4*]C[8*]', '[5*]N1CCc2cnc(C)nc2C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc2c1OCCO2', ['8', '16']]] |
COC(C)(C)/C=C/C[C@@]1(C)CC=C2CO[C@H]3C[C@](C)(OC)O[C@@]23[C@@H]1/C=C/OC(=O)C=C(C)C | {
"ESOL (logS)": -11.529745200000004,
"LogP": 5.253900000000006,
"Molecular Weight": 460.6110000000002,
"QED": 0.21325018631536571
} | C27H40O6 | ['[3*]OC', '[4*]C(C)(C)C=[7*]', '[7*]=CC[8*]', '[3*]O/C=C/[C@H]1[C@@]23O[C@]([13*])(C)C[C@@H]2OCC3=CC[C@@]1([15*])C', '[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=C(C)C'] | [['[1*]C(=O)C=[7*]', '[3*]O/C=C/[C@H]1[C@@]23O[C@]([13*])(C)C[C@@H]2OCC3=CC[C@@]1([15*])C', ['1', '3']], ['[3*]OC', '[4*]C(C)(C)C=[7*]', ['3', '4']], ['[3*]OC', '[3*]O/C=C/[C@H]1[C@@]23O[C@]([13*])(C)C[C@@H]2OCC3=CC[C@@]1([15*])C', ['3', '4']], ['[4*]C(C)(C)C=[7*]', '[7*]=CC[8*]', ['7', '7']], ['[1*]C(=O)C=[7*]', '[7*]... |
CC(C)(C)C1(O)CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1 | {
"ESOL (logS)": -6.946341800000004,
"LogP": 5.348100000000006,
"Molecular Weight": 395.9740000000002,
"QED": 0.7405301441074613
} | C25H30ClNO | ['[8*]C(C)(C)C', '[5*]N1CCC([15*])(O)CC1', '[4*]CC12CC(c3ccccc31)c1ccc(Cl)cc12'] | [['[4*]CC12CC(c3ccccc31)c1ccc(Cl)cc12', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[8*]C(C)(C)C', '[5*]N1CCC([15*])(O)CC1', ['8', '15']]] |
CC(=O)c1cn(C)c2ccc(Nc3nccc(-n4cc(CN5C[C@H](O)CO5)c(C)n4)n3)cc12 | {
"ESOL (logS)": -7.848027400000002,
"LogP": 2.5167200000000003,
"Molecular Weight": 447.4990000000003,
"QED": 0.43404615091100357
} | C23H25N7O3 | ['[6*]C(C)=O', '[16*]c1ccc2c(c1)c([16*])cn2C', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[9*]n1cc([16*])c(C)n1', '[8*]CN1C[C@H](O)CO1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)c([16*])cn2C', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc2c(c1)c([16*])cn2C', ['6', '16']], ['[8*]CN1C[C@H](O)CO1', '[9*]n1cc([16*])c(C)n1', ['8', '16']], ['[9*]n1cc([16*])c(C)n1', '[14*]c1ccnc([14*])n1', ['9', '14']]] |
COC(=O)CSc1nc(-c2ccccc2)c2nc(C)sc2n1 | {
"ESOL (logS)": -6.488713000000002,
"LogP": 3.3268200000000023,
"Molecular Weight": 331.4220000000001,
"QED": 0.4149822155174315
} | C15H13N3O2S2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc([14*])c2nc(C)sc2n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc([14*])c2nc(C)sc2n1', ['11', '14']], ['[14*]c1nc([14*])c2nc(C)sc2n1', '[16*]c1ccccc1', ['14', '16']]] |
Cl.N=c1n(CCN2CCCC2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -9.466635500000002,
"LogP": 4.480270000000005,
"Molecular Weight": 455.8170000000001,
"QED": 0.5755889459860476
} | C21H25Cl3N4O | ['Cl', '[9*]n1c(=N)n([9*])c2ccccc21', '[4*]CC[8*]', '[5*]N1CCCC1', '[8*]CC([8*])O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[4*]CC[8*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']], ['[8*]CC([8*])O', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']], ['[8*]CC([8*])O', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
COc1cc(C)c(C(=O)C2CCCN2C(=O)C2CC2)cc1C | {
"ESOL (logS)": -6.294909400000002,
"LogP": 2.8957400000000018,
"Molecular Weight": 301.386,
"QED": 0.8033881357407208
} | C18H23NO3 | ['[3*]OC', '[16*]c1cc(C)c([16*])cc1C', '[6*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(C)c([16*])cc1C', ['3', '16']], ['[6*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1cc(C)c([16*])cc1C', ['6', '16']]] |
O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3)nc2c1 | {
"ESOL (logS)": -9.361685600000001,
"LogP": 4.773800000000003,
"Molecular Weight": 398.41800000000006,
"QED": 0.45637587025917703
} | C24H18N2O4 | ['[8*]CC(=O)O', '[14*]c1nc2cc([16*])ccc2o1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*]CC(=O)O', '[14*]c1nc2cc([16*])ccc2o1', ['8', '16']], ['[14*]c1nc2cc([16*])ccc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CN1CCN(CC(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)CC1 | {
"ESOL (logS)": -7.857308000000002,
"LogP": 3.677100000000002,
"Molecular Weight": 375.9250000000002,
"QED": 0.8643036943437077
} | C19H22ClN3OS | ['[5*]N1CCN(C)CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
CS(=O)(=O)N1CCc2cc(C(=O)Nc3nc[nH]n3)ccc21 | {
"ESOL (logS)": -3.74231,
"LogP": 0.37909999999999944,
"Molecular Weight": 307.3350000000001,
"QED": 0.8519101724764557
} | C12H13N5O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCc2cc([16*])ccc21', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['6', '16']]] |
CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1N | {
"ESOL (logS)": -4.245549000000001,
"LogP": -0.8866999999999989,
"Molecular Weight": 310.35,
"QED": 0.561101402004016
} | C15H22N2O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](N)[C@H]1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]CO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](N)[C@H]1[15*]', ['3', '13']], ['[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](N)[C@H]1[15*]', ['5', '15']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](N)[C@H]1[15*]', ... |
O=C1CCCN1CCC[NH2+]Cc1ccccc1F | {
"ESOL (logS)": -6.274222999999999,
"LogP": 0.9016000000000007,
"Molecular Weight": 251.325,
"QED": 0.7494339360378333
} | C14H20FN2O+ | ['[10*]N1CCCC1=O', '[4*]CCC[8*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[4*]CCC[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CCC[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
O=C(c1ccsc1)N1CCCC(n2c(=O)[nH]c3cncnc32)C1 | {
"ESOL (logS)": -3.9449790000000005,
"LogP": 1.6583999999999999,
"Molecular Weight": 329.38500000000005,
"QED": 0.7747941157416105
} | C15H15N5O2S | ['[1*]C([6*])=O', '[16*]c1ccsc1', '[5*]N1CCCC([15*])C1', '[9*]n1c(=O)[nH]c2cncnc21'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[9*]n1c(=O)[nH]c2cncnc21', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
CCCn1nnnc1CN(c1ccc(N2CCOCC2)cc1)C(C)C | {
"ESOL (logS)": -8.1645316,
"LogP": 2.3346999999999998,
"Molecular Weight": 344.46300000000014,
"QED": 0.7682703799945476
} | C18H28N6O | ['[8*]CCC', '[9*]n1nnnc1[14*]', '[4*]C[8*]', '[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1', '[4*]C(C)C'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CCC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']]] |
O=C(NCc1cn2ccccc2n1)C1CC1c1ccco1 | {
"ESOL (logS)": -5.692889,
"LogP": 2.3472,
"Molecular Weight": 281.315,
"QED": 0.7982350007441742
} | C16H15N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cn2ccccc2n1', '[15*]C1CC1[15*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]C[8*]', '[14*]c1cn2ccccc2n1', ['8', '14']], ['[14*]c1ccco1', '[15*]C1CC1[15*]', ['14', '15']]] |
CC(Cc1ccsc1)Nc1nnnn1-c1ccccc1 | {
"ESOL (logS)": -6.590478200000001,
"LogP": 2.7669000000000006,
"Molecular Weight": 285.376,
"QED": 0.7828981358237119
} | C14H15N5S | ['[4*]C(C)C[8*]', '[16*]c1ccsc1', '[5*]N[5*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nnnc1[14*]', ['5', '14']], ['[4*]C(C)C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
N#Cc1cc(-c2ccnc(Nc3cncc(NC(=O)CN4CCOCC4)c3)n2)cnc1N1CC[C@H](F)C1 | {
"ESOL (logS)": -8.841661800000002,
"LogP": 2.3677799999999998,
"Molecular Weight": 503.5420000000004,
"QED": 0.4951324438392164
} | C25H26FN9O2 | ['[14*]c1ncc([16*])cc1C#N', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1cncc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[5*]N1CC[C@H](F)C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CC[C@H](F)C1', '[14*]c1ncc([16*])cc1C#N', ['5', '14']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[14*... |
COc1ccc(C)cc1CS(=O)(=O)c1ccc(O)cc1 | {
"ESOL (logS)": -5.972972800000001,
"LogP": 2.6831200000000006,
"Molecular Weight": 292.356,
"QED": 0.9407174222915266
} | C15H16O4S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[8*]CS(=O)(=O)c1ccc(O)cc1'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[8*]CS(=O)(=O)c1ccc(O)cc1', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
O=c1c2ccccc2c(=O)c2c1sc1c(=O)c3ccc(Cl)cc3c(=O)c12 | {
"ESOL (logS)": -3.9568514000000015,
"LogP": 3.330700000000001,
"Molecular Weight": 378.7920000000001,
"QED": 0.41426202669436407
} | C20H7ClO4S | ['O=c1c2ccccc2c(=O)c2c1sc1c(=O)c3ccc(Cl)cc3c(=O)c12'] | [] |
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(Cc4ccccc4)c4ccccc34)CC2)cc1 | {
"ESOL (logS)": -8.823481200000003,
"LogP": 4.144720000000004,
"Molecular Weight": 473.59800000000024,
"QED": 0.43762089076002636
} | C27H27N3O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1c(Cl)cccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 | {
"ESOL (logS)": -8.695313000000002,
"LogP": 4.010920000000002,
"Molecular Weight": 498.4570000000002,
"QED": 0.6742663286361008
} | C21H21Cl2N3O3S2 | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1C(S[11*])=N[C@@H]2CS(=O)(=O)C[C@H]21', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1C(S[11*])=N[C@@H]2CS(=O)(=O)C[C@H]21', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1C(S[11*])=N[C@@H]2CS(=O)(=O)C[C@H]21', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)Cn1cc2ccncc2n1 | {
"ESOL (logS)": -7.527520400000004,
"LogP": 5.020200000000004,
"Molecular Weight": 435.6120000000002,
"QED": 0.7349593996547034
} | C27H37N3O2 | ['[15*][C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C', '[6*]C(=O)C[8*]', '[9*]n1cc2ccncc2n1'] | [['[6*]C(=O)C[8*]', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C', ['6', '15']], ['[6*]C(=O)C[8*]', '[9*]n1cc2ccncc2n1', ['8', '9']]] |
CC(O)c1nc2ccccc2n1-c1ccccc1N | {
"ESOL (logS)": -4.170921,
"LogP": 2.6609999999999996,
"Molecular Weight": 253.305,
"QED": 0.6900134173818646
} | C15H15N3O | ['[8*]C(C)O', '[9*]n1c([14*])nc2ccccc21', '[16*]c1ccccc1N'] | [['[8*]C(C)O', '[9*]n1c([14*])nc2ccccc21', ['8', '14']], ['[9*]n1c([14*])nc2ccccc21', '[16*]c1ccccc1N', ['9', '16']]] |
O=C1CCCCC1CC(=O)N1CCC2(C=Cc3ccccc32)CC1 | {
"ESOL (logS)": -5.538793200000002,
"LogP": 3.7230000000000025,
"Molecular Weight": 323.4360000000001,
"QED": 0.8315779212290728
} | C21H25NO2 | ['[15*]C1CCCCC1=O', '[1*]C(=O)C[8*]', '[5*]N1CCC2(C=Cc3ccccc32)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC2(C=Cc3ccccc32)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1=O', ['8', '15']]] |
CCC(NS(=O)(=O)c1cn(C)nc1C)c1ccccc1 | {
"ESOL (logS)": -6.3886460000000005,
"LogP": 2.1581200000000003,
"Molecular Weight": 293.392,
"QED": 0.9184826752242624
} | C14H19N3O2S | ['[4*]C([8*])CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)nc1C', '[16*]c1ccccc1'] | [['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)nc1C', ['5', '12']], ['[4*]C([8*])CC', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1ccc(NCC(O)c2cccc(F)c2)c(F)c1 | {
"ESOL (logS)": -6.049121400000001,
"LogP": 2.981980000000001,
"Molecular Weight": 274.27,
"QED": 0.900774593862552
} | C15H12F2N2O | ['[16*]c1ccc(C#N)cc1F', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1cccc(F)c1'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1F', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(O)/C=C/C(=O)Nc1ccc(SC(F)(F)F)cc1 | {
"ESOL (logS)": -6.088764,
"LogP": 2.8778000000000006,
"Molecular Weight": 291.25,
"QED": 0.6609907599666871
} | C11H8F3NO3S | ['[7*]=CC(=O)O', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]SC(F)(F)F'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[7*]=CC(=O)O', '[1*]C(=O)C=[7*]', ['7', '7']], ['[11*]SC(F)(F)F', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CC(C)Cn1nccc1NC(=O)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.7730408,
"LogP": 2.5201000000000002,
"Molecular Weight": 287.3190000000001,
"QED": 0.9380646927890828
} | C15H17N3O3 | ['[8*]CC(C)C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[8*]CC(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
Cc1cc(NCCCn2ccnc2[N+](=O)[O-])nc(N)n1 | {
"ESOL (logS)": -5.952881199999999,
"LogP": 0.9741199999999997,
"Molecular Weight": 277.28800000000007,
"QED": 0.45754791414513496
} | C11H15N7O2 | ['[14*]c1cc(C)nc(N)n1', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccnc1[N+](=O)[O-]'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc(N)n1', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1ccnc1[N+](=O)[O-]', ['8', '9']]] |
CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cc(Br)cs2)c1 | {
"ESOL (logS)": -14.633996600000005,
"LogP": 5.637700000000006,
"Molecular Weight": 553.5880000000002,
"QED": 0.3383633083212455
} | C25H33BrN2O3S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC=[7*]', '[7*]=CC#CC(C)(C)C', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(Br)cs1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=[7*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(Br)cs1',... |
Cc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)c(C)c1 | {
"ESOL (logS)": -7.0218250000000015,
"LogP": 2.835040000000001,
"Molecular Weight": 337.3790000000001,
"QED": 0.7267109022601027
} | C19H19N3O3 | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc21'] | [['[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)cc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
CCN(CCCC(=O)Nc1cccc(N)c1)c1ccccc1 | {
"ESOL (logS)": -8.747712400000001,
"LogP": 3.514000000000001,
"Molecular Weight": 297.40200000000004,
"QED": 0.7688289954197869
} | C18H23N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[16*]c1cccc(N)c1', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(N)c1', ['5', '16']]] |
Cc1nc(C(=O)N2CCCN(c3ccccc3C)CC2)cs1 | {
"ESOL (logS)": -4.972577600000001,
"LogP": 3.112440000000002,
"Molecular Weight": 315.44200000000006,
"QED": 0.8541952406023914
} | C17H21N3OS | ['[14*]c1csc(C)n1', '[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc(C)n1', ['6', '14']]] |
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