smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cccc(C)c1CN1C(=O)N[C@@](C)(c2cccs2)C1=O | {
"ESOL (logS)": -5.844590200000001,
"LogP": 3.3321400000000017,
"Molecular Weight": 314.41,
"QED": 0.8834927599449308
} | C17H18N2O2S | ['[16*]c1c(C)cccc1C', '[8*]C[8*]', '[10*]N1C(=O)N[C@]([13*])(C)C1=O', '[14*]c1cccs1'] | [['[8*]C[8*]', '[10*]N1C(=O)N[C@]([13*])(C)C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1c(C)cccc1C', ['8', '16']], ['[10*]N1C(=O)N[C@]([13*])(C)C1=O', '[14*]c1cccs1', ['13', '14']]] |
COC(=O)c1ccc(C(=O)NCC2Cc3cccc(-c4ccc(C(=O)OC)cn4)c3O2)cc1 | {
"ESOL (logS)": -8.444884800000002,
"LogP": 3.0553000000000017,
"Molecular Weight": 446.45900000000023,
"QED": 0.5805687299052231
} | C25H22N2O6 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cc2cccc([16*])c2O1', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1',... |
CC[n+]1c(-c2ccccc2)csc1Nc1ccc(O)c(C(=O)O)c1 | {
"ESOL (logS)": -7.632791400000001,
"LogP": 3.869900000000002,
"Molecular Weight": 341.4120000000001,
"QED": 0.48643886655932594
} | C18H17N2O3S+ | ['[14*]c1csc([14*])[n+]1CC', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[6*]C(=O)O'] | [['[5*]N[5*]', '[14*]c1csc([14*])[n+]1CC', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[14*]c1csc([14*])[n+]1CC', '[16*]c1ccccc1', ['14', '16']]] |
CCN(CC)CCNc1ccc2c3c(nn2CCN(C)C)-c2cnccc2C(=O)c13 | {
"ESOL (logS)": -10.356050800000002,
"LogP": 2.958000000000001,
"Molecular Weight": 406.53400000000016,
"QED": 0.4610132173072757
} | C23H30N6O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N[5*]', '[9*]n1nc2c3c(c([16*])ccc31)C(=O)c1ccncc1-2', '[4*]CC[8*]', '[5*]N(C)C'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc2c3c(c([16*])ccc31)C(=O)c1ccncc1-2', ['5', '16']], ['[4*]CC[8*]', '[9*]n1nc2c3c(c... |
Cc1ccc(S(C)(=O)=O)cc1C(=O)NC1CC2CC1C1CCCC21 | {
"ESOL (logS)": -5.810778600000003,
"LogP": 2.9530200000000013,
"Molecular Weight": 347.4800000000002,
"QED": 0.9142168340072881
} | C19H25NO3S | ['[16*]c1cc(S(C)(=O)=O)ccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC2CC1C1CCCC21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC2CC1C1CCCC21', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(S(C)(=O)=O)ccc1C', ['6', '16']]] |
CCOCCSc1nnc(-c2cn(CC)nc2OCC)n1C | {
"ESOL (logS)": -9.391969600000001,
"LogP": 2.2257999999999996,
"Molecular Weight": 325.4380000000001,
"QED": 0.5201215632114087
} | C14H23N5O2S | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[9*]n1cc([16*])c([14*])n1', '[8*]CC', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[9*]n1cc([16*])c([14*])n1', ['3', '14']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14... |
CCC[NH2+][C@H]1CCC[C@@H](Oc2ccccc2OCC)C1 | {
"ESOL (logS)": -8.2798602,
"LogP": 2.7487000000000004,
"Molecular Weight": 278.41600000000005,
"QED": 0.8320940742782287
} | C17H28NO2+ | ['[4*]CCC', '[5*][NH2+][5*]', '[15*][C@@H]1CCC[C@H]([15*])C1', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1CCC[C@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@@H]1CCC[C@H]([15*])C1', ['5', '15']]] |
CC(C)N(CC(=O)Nc1ccnnc1)C(=O)COc1ccc(CCO)cc1 | {
"ESOL (logS)": -9.078552,
"LogP": 1.2658999999999994,
"Molecular Weight": 372.4250000000001,
"QED": 0.6867598351437927
} | C19H24N4O4 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccnnc1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CCO'] | [['[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*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnnc1'... |
CCOc1ccc(C#N)cc1NC(=O)c1ccoc1 | {
"ESOL (logS)": -5.824254600000001,
"LogP": 2.8022800000000005,
"Molecular Weight": 256.26099999999997,
"QED": 0.9121426166816465
} | C14H12N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
CC(=O)Nc1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1 | {
"ESOL (logS)": -6.879623800000001,
"LogP": 2.7826400000000007,
"Molecular Weight": 330.413,
"QED": 0.6503833330935034
} | C16H18N4O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)cc(C)n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)n1', ['11', '14']]] |
COc1cc(C)c(C(O)CCc2nc(C)c(C)s2)cc1C | {
"ESOL (logS)": -7.6562420000000015,
"LogP": 4.051580000000003,
"Molecular Weight": 305.443,
"QED": 0.9058173597265984
} | C17H23NO2S | ['[3*]OC', '[16*]c1cc(C)c([16*])cc1C', '[8*]CCC([8*])O', '[14*]c1nc(C)c(C)s1'] | [['[3*]OC', '[16*]c1cc(C)c([16*])cc1C', ['3', '16']], ['[8*]CCC([8*])O', '[14*]c1nc(C)c(C)s1', ['8', '14']], ['[8*]CCC([8*])O', '[16*]c1cc(C)c([16*])cc1C', ['8', '16']]] |
CC(C)N(CCCCl)c1nc2cc([N+](=O)[O-])ccc2[nH]1 | {
"ESOL (logS)": -7.8782236,
"LogP": 3.314800000000001,
"Molecular Weight": 296.758,
"QED": 0.503918145742678
} | C13H17ClN4O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CCCCl', '[14*]c1nc2cc([N+](=O)[O-])ccc2[nH]1'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2cc([N+](=O)[O-])ccc2[nH]1', ['5', '14']]] |
COc1ccccc1OCCNCC1CSC(c2ccccc2)(c2ccccc2)O1 | {
"ESOL (logS)": -11.676731400000003,
"LogP": 4.696900000000004,
"Molecular Weight": 421.56200000000007,
"QED": 0.5074151051011895
} | C25H27NO3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CSC([13*])([13*])O1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CSC([13*])([13*])O1', ['8', '13']], ['[13*]C1CSC([13*])([13*])O1', '[16*]c1ccc... |
Cc1noc(C)c1CC(=O)N=c1[nH]nc(-c2ccccc2Cl)[nH]1 | {
"ESOL (logS)": -5.1907458,
"LogP": 2.3330399999999996,
"Molecular Weight": 331.76300000000003,
"QED": 0.7688249022633141
} | C15H14ClN5O2 | ['[16*]c1c(C)noc1C', '[8*]CC(=O)N=c1[nH]nc([14*])[nH]1', '[16*]c1ccccc1Cl'] | [['[8*]CC(=O)N=c1[nH]nc([14*])[nH]1', '[16*]c1c(C)noc1C', ['8', '16']], ['[8*]CC(=O)N=c1[nH]nc([14*])[nH]1', '[16*]c1ccccc1Cl', ['14', '16']]] |
Cc1ccc(C(=O)NC2(C(N)=O)CC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1 | {
"ESOL (logS)": -9.3899558,
"LogP": 4.376920000000002,
"Molecular Weight": 453.95100000000014,
"QED": 0.5158565476856167
} | C23H20ClN3O3S | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CC1', '[6*]C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[6*]C(N)=O', '[15*]C1([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*... |
CC(C)C(=O)/C(C#N)=c1/s/c(=C/c2cccc(F)c2)c(=O)n1-c1ccccc1 | {
"ESOL (logS)": -6.645977400000001,
"LogP": 2.766280000000001,
"Molecular Weight": 392.4550000000001,
"QED": 0.6859292926754326
} | C22H17FN2O2S | ['[9*]n1c(=O)/c(=C\\c2cccc(F)c2)s/c1=C(\\C#N)C(=O)C(C)C', '[16*]c1ccccc1'] | [['[9*]n1c(=O)/c(=C\\c2cccc(F)c2)s/c1=C(\\C#N)C(=O)C(C)C', '[16*]c1ccccc1', ['9', '16']]] |
Cc1[nH]c2ccc(C(=O)N3CCCC3)cc2c1C | {
"ESOL (logS)": -3.853462600000001,
"LogP": 3.0207400000000018,
"Molecular Weight": 242.32199999999992,
"QED": 0.8194794850427826
} | C15H18N2O | ['[16*]c1ccc2[nH]c(C)c(C)c2c1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]c(C)c(C)c2c1', ['6', '16']]] |
O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc2c(c1)CCC2 | {
"ESOL (logS)": -6.008760400000002,
"LogP": 3.339100000000001,
"Molecular Weight": 350.82700000000017,
"QED": 0.8909975379440448
} | C16H15ClN2O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCC2', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CSc1nc(N)nc2c1ncn2CC(=O)NCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.863507,
"LogP": 1.1754999999999995,
"Molecular Weight": 372.4100000000002,
"QED": 0.506328856492675
} | C16H16N6O3S | ['[11*]SC', '[9*]n1cnc2c([14*])nc(N)nc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c([14*])nc(N)nc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[11*]SC', '[9*]n1cnc2c([14*])nc(N)nc21', ['11', '14']]] |
CCCOC(=O)c1cnc2cc(C)nn2c1O | {
"ESOL (logS)": -3.8818821999999997,
"LogP": 1.31012,
"Molecular Weight": 235.243,
"QED": 0.8114815907712413
} | C11H13N3O3 | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cnc2cc(C)nn2c1O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cnc2cc(C)nn2c1O', ['6', '16']]] |
CCCCCC/C(C)=N/Nc1nc(-c2cccc(OC)c2)cs1 | {
"ESOL (logS)": -11.672654000000003,
"LogP": 5.576900000000005,
"Molecular Weight": 331.48500000000007,
"QED": 0.3706596425929636
} | C18H25N3OS | ['[14*]c1csc(N/N=C(\\C)CCCCCC)n1', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1csc(N/N=C(\\C)CCCCCC)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(=O)N1CCC[C@](C[C@@H]2CC(c3ccccc3C)=NO2)(C(=O)N[C@@H](C)C[NH+](C)C)C1 | {
"ESOL (logS)": -8.015719600000002,
"LogP": 1.1560200000000027,
"Molecular Weight": 429.5850000000002,
"QED": 0.6830011786711813
} | C24H37N4O3+ | ['[1*]C(C)=O', '[5*]N1CCCC([15*])([15*])C1', '[8*]C[8*]', '[13*][C@@H]1CC(c2ccccc2C)=NO1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@@H]([4*])C', '[5*][NH+](C)C'] | [['[1*]C(C)=O', '[5*]N1CCCC([15*])([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C', '[5*][NH+](C)C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])([15*])C1', ['6', '15']], ['[8*]C[8*]', '[13*][C@@H]1CC(c2ccccc2C)=NO1', ['8', ... |
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OCC4CCC[N+]4(C)C)CC[C@]3(C)CC[C@]21C | {
"ESOL (logS)": -9.823218000000008,
"LogP": 7.110000000000009,
"Molecular Weight": 582.8900000000002,
"QED": 0.2845580966338591
} | C37H60NO4+ | ['[15*][C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCC[N+]1(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*][C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1', ['6', '15']], ['[4*]C[8*]', '[13*]C1CCC[N+]1(C)C', ['8', '13']]] |
COC(=O)[C@@H](C[C@](O)(C(=O)OC)[C@@H]1Cc2c(oc3cc(C)cc(O)c3c2=O)S1)OC(=O)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -9.853535000000003,
"LogP": 2.4248200000000004,
"Molecular Weight": 573.5320000000003,
"QED": 0.17284473112275964
} | C26H23NO12S | ['[3*]OC', '[1*]C(=O)[C@H]([4*])C[C@]([8*])(O)C([1*])=O', '[3*]OC', '[13*][C@@H]1Cc2c(oc3cc(C)cc(O)c3c2=O)S1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C(=O)[C@H]([4*])C[C@]([8*])(O)C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H]([4*])C[C@]([8*])(O)C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C[C@]([8*])(O)C([1*])=O', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16'... |
CC(C)(C)OC(=O)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1 | {
"ESOL (logS)": -3.719559600000001,
"LogP": 2.2558,
"Molecular Weight": 330.3880000000001,
"QED": 0.8697202039934562
} | C17H22N4O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12'] | [['[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*]C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']]] |
O=C(CCc1cccs1)Nc1ccc(S(=O)(=O)C(F)F)cc1 | {
"ESOL (logS)": -8.1803214,
"LogP": 3.3157000000000014,
"Molecular Weight": 345.392,
"QED": 0.873488071729698
} | C14H13F2NO3S2 | ['[1*]C(=O)CC[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)C(F)F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)C(F)F)cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C(NC1CCCCC1)N1CCC(c2ncc3ccccn23)CC1 | {
"ESOL (logS)": -5.320232800000002,
"LogP": 3.5560000000000027,
"Molecular Weight": 326.4440000000001,
"QED": 0.9172197572280475
} | C19H26N4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[5*]N1CCC([15*])CC1', '[14*]c1ncc2ccccn12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[14*]c1ncc2ccccn12', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CN(C)C(COc1cncc2nnc(-c3ccc(C#N)cc3)n12)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -8.707037000000001,
"LogP": 3.622880000000002,
"Molecular Weight": 420.42300000000006,
"QED": 0.4740783190401543
} | C22H18F2N6O | ['[5*]N(C)C', '[4*]CC([4*])[8*]', '[3*]O[3*]', '[14*]c1cncc2nnc([14*])n12', '[16*]c1ccc(C#N)cc1', '[16*]c1ccc(F)c(F)c1'] | [['[3*]O[3*]', '[4*]CC([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cncc2nnc([14*])n12', ['3', '14']], ['[4*]CC([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC([4*])[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']], ['[14*]c1cncc2nnc([14*])n12', '[16*]c1ccc(C#N)cc1', ['14', '16']]] |
Cc1cc(C)c(NC(=O)c2cnccn2)c(Cl)c1 | {
"ESOL (logS)": -4.568072600000001,
"LogP": 2.9991400000000006,
"Molecular Weight": 261.712,
"QED": 0.9041368881227969
} | C13H12ClN3O | ['[16*]c1c(C)cc(C)cc1Cl', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
CN(Cc1ccco1)C(=O)NCCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.591658000000001,
"LogP": 2.3924000000000003,
"Molecular Weight": 302.33000000000004,
"QED": 0.9208510156205942
} | C16H18N2O4 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COc1cccc(NCc2cc(C#N)ccc2F)n1 | {
"ESOL (logS)": -5.7743020000000005,
"LogP": 2.7130800000000006,
"Molecular Weight": 257.268,
"QED": 0.9144798431144452
} | C14H12FN3O | ['[3*]OC', '[14*]c1cccc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(C#N)ccc1F'] | [['[3*]OC', '[14*]c1cccc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cc(C#N)ccc1F', ['8', '16']]] |
CN(C)C(=O)c1cn(C2CC2)c2cccc(N)c2c1=O | {
"ESOL (logS)": -3.6930359999999998,
"LogP": 1.6203999999999998,
"Molecular Weight": 271.31999999999994,
"QED": 0.8438614660382283
} | C15H17N3O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2c(N)cccc21', '[15*]C1CC1', ['9', '15']]] |
Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)nc1 | {
"ESOL (logS)": -5.53223,
"LogP": 2.01586,
"Molecular Weight": 310.36100000000005,
"QED": 0.7965454440171603
} | C16H18N6O | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2ncnn2c1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2ncnn2c1C', ['8', '16']]] |
CN1CCc2nc(NC(=O)c3cccc(C(F)(F)F)c3)sc2C1 | {
"ESOL (logS)": -5.249742600000001,
"LogP": 3.4021000000000017,
"Molecular Weight": 341.35800000000006,
"QED": 0.9105304787131915
} | C15H14F3N3OS | ['[14*]c1nc2c(s1)CN(C)CC2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CN(C)CC2', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
C=C(C)Cn1nc(CO)cc1-c1ccc(OC)c(C)c1 | {
"ESOL (logS)": -6.7479352000000015,
"LogP": 2.9355200000000012,
"Molecular Weight": 272.348,
"QED": 0.8512655129920089
} | C16H20N2O2 | ['[8*]CC(=C)C', '[9*]n1nc([14*])cc1[14*]', '[8*]CO', '[16*]c1ccc([16*])c(C)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[8*]CC(=C)C', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]CO', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc([16*])c(C)c1', ['14', '16']]] |
CC(C)n1ccnc1C1CCN(C(=O)[C@@H](C)O)CC1 | {
"ESOL (logS)": -4.3522174,
"LogP": 1.5508000000000002,
"Molecular Weight": 265.35699999999997,
"QED": 0.9018025342971346
} | C14H23N3O2 | ['[8*]C(C)C', '[9*]n1ccnc1[14*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)[C@@H](C)O'] | [['[1*]C(=O)[C@@H](C)O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[8*]C(C)C', '[9*]n1ccnc1[14*]', ['8', '9']], ['[9*]n1ccnc1[14*]', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CC(=O)c1ccc(NC(=O)N(C)Cc2cccc(C#N)c2)cc1 | {
"ESOL (logS)": -6.5992000000000015,
"LogP": 3.424780000000002,
"Molecular Weight": 307.35299999999995,
"QED": 0.8794833968409301
} | C18H17N3O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
COc1cccc(NCC(=O)N2C(C)CCCC2C)c1 | {
"ESOL (logS)": -6.074414000000001,
"LogP": 2.896600000000001,
"Molecular Weight": 276.38,
"QED": 0.9190825076230476
} | C16H24N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1C(C)CCCC1C'] | [['[1*]C(=O)C[4*]', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CCN(C(=O)Nc1ccn(-c2ncccc2Cl)n1)C1CCCC1 | {
"ESOL (logS)": -6.881475600000002,
"LogP": 3.717100000000002,
"Molecular Weight": 333.82300000000015,
"QED": 0.9271081368664469
} | C16H20ClN5O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', ['9', '14']]] |
CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(C)(=O)=O)c4)nn23)cc1 | {
"ESOL (logS)": -6.796832400000001,
"LogP": 2.870300000000001,
"Molecular Weight": 427.5070000000001,
"QED": 0.4966393297169109
} | C20H17N3O4S2 | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[14*]c1ccc2ncc([14*])n2n1', '[16*]c1cccc(S(C)(=O)=O)c1'] | [['[14*]c1ccc2ncc([14*])n2n1', '[16*]c1ccc(S(C)(=O)=O)cc1', ['14', '16']], ['[14*]c1ccc2ncc([14*])n2n1', '[16*]c1cccc(S(C)(=O)=O)c1', ['14', '16']]] |
O=C(COc1ccccc1)NCC(=O)Nc1nccs1 | {
"ESOL (logS)": -6.428642399999999,
"LogP": 1.2767999999999997,
"Molecular Weight": 291.332,
"QED": 0.8398162119451393
} | C13H13N3O3S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']]] |
NC(=O)C1CCN(C(=O)C2CCC3CCCCC3C2)c2ccccc21 | {
"ESOL (logS)": -5.500076400000001,
"LogP": 3.598700000000002,
"Molecular Weight": 340.46700000000004,
"QED": 0.8938733456228406
} | C21H28N2O2 | ['[5*]N1CCC(C(N)=O)c2ccccc21', '[1*]C([6*])=O', '[15*]C1CCC2CCCCC2C1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C(N)=O)c2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCC2CCCCC2C1', ['6', '15']]] |
O=C1O[C@@H](CO)CN1c1ccc(N2CCN(c3ccc([N+](=O)[O-])s3)CC2)c(F)c1 | {
"ESOL (logS)": -7.102000600000002,
"LogP": 2.4395000000000007,
"Molecular Weight": 422.43800000000016,
"QED": 0.5835810306741872
} | C18H19FN4O5S | ['[10*]N1C[C@H]([13*])OC1=O', '[8*]CO', '[16*]c1ccc([16*])c(F)c1', '[5*]N1CCN([5*])CC1', '[14*]c1ccc([N+](=O)[O-])s1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1ccc([N+](=O)[O-])s1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[8*]CO', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])c(F)c1', ['10', '16']]] |
Cc1ccsc1CN1CCN(C(=O)C(C)O)CC1 | {
"ESOL (logS)": -4.075326,
"LogP": 1.0815199999999998,
"Molecular Weight": 268.382,
"QED": 0.8919806600776248
} | C13H20N2O2S | ['[14*]c1sccc1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C(C)O'] | [['[1*]C(=O)C(C)O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1sccc1C', ['8', '14']]] |
Cc1c2ncn(CC(=O)N3CCc4ccccc43)c(=O)c2nn1C | {
"ESOL (logS)": -3.5762708,
"LogP": 1.0277199999999997,
"Molecular Weight": 323.35600000000005,
"QED": 0.7058969955752318
} | C17H17N5O2 | ['[9*]n1cnc2c(C)n(C)nc2c1=O', '[1*]C(=O)C[8*]', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(C)n(C)nc2c1=O', ['8', '9']]] |
CC(NC(=O)Nc1cccc(Cl)c1Cl)C(=O)N1CCCCC1 | {
"ESOL (logS)": -6.1453174000000015,
"LogP": 3.515900000000002,
"Molecular Weight": 344.2420000000002,
"QED": 0.881405054828037
} | C15H19Cl2N3O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1Cl', '[5*]N1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1Cl', ['5', '16']]] |
O=c1[nH]c(NCc2ccccc2Cl)nc2c1CCC2 | {
"ESOL (logS)": -5.029764800000001,
"LogP": 2.5241000000000007,
"Molecular Weight": 275.73900000000003,
"QED": 0.9049353755169217
} | C14H14ClN3O | ['[14*]c1nc2c(c(=O)[nH]1)CCC2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(c(=O)[nH]1)CCC2', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
N#Cc1ccc2nc(-c3ccccc3C(F)(F)F)nn2c1 | {
"ESOL (logS)": -4.1737098,
"LogP": 3.286780000000001,
"Molecular Weight": 288.23199999999997,
"QED": 0.6901176914752942
} | C14H7F3N4 | ['[14*]c1nc2ccc(C#N)cn2n1', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1nc2ccc(C#N)cn2n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COC(=O)Nc1nc2cc(C(=O)c3cc(C(=O)C(F)(F)F)cs3)ccc2[nH]1 | {
"ESOL (logS)": -7.116051800000001,
"LogP": 3.7787000000000015,
"Molecular Weight": 397.334,
"QED": 0.6527606950107205
} | C16H10F3N3O4S | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2[nH]1', '[6*]C([6*])=O', '[14*]c1cc([16*])cs1', '[6*]C(=O)C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2[nH]1', ['5', '14']], ['[6*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2[nH]1', ['6', '16']], ['[6*]C(=O)C(F)(F)F', '[14*]c1cc([16*])cs1', ['6', '16'... |
Cc1cccc(-c2noc(COc3ccc(C(N)=O)cc3)n2)c1 | {
"ESOL (logS)": -6.7772546,
"LogP": 2.7229200000000002,
"Molecular Weight": 309.325,
"QED": 0.7821060494217595
} | C17H15N3O3 | ['[16*]c1cccc(C)c1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(C)c1', ['14', '16']]] |
Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12 | {
"ESOL (logS)": -4.764954200000002,
"LogP": 3.2691000000000017,
"Molecular Weight": 287.3260000000001,
"QED": 0.592646114514844
} | C17H13N5 | ['[14*]c1nnc2[nH]nc(N)c2c1[16*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[14*]c1nnc2[nH]nc(N)c2c1[16*]', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nnc2[nH]nc(N)c2c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
COc1cc(C(OCCN2CCN(CCC(=O)O)CC2)c2ccccc2)cc(OC)c1OC.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O | {
"ESOL (logS)": -16.376942800000005,
"LogP": 2.3343000000000025,
"Molecular Weight": 690.6990000000005,
"QED": 0.15916796222782773
} | C33H42N2O14 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]C([8*])[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCC(=O)O', '[16*]c1ccccc1', '[3*]OC', '[3*]OC', '[7*]=CC(=O)O', '[7*]=CC(=O)O', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[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']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', ... |
COC(=O)[C@@H](N)CCC(=O)Nc1ccc(N(C)c2ccccc2)cc1 | {
"ESOL (logS)": -8.3590532,
"LogP": 2.6735000000000007,
"Molecular Weight": 341.41100000000006,
"QED": 0.7564784239693313
} | C19H23N3O3 | ['[3*]OC', '[1*]C(=O)CC[C@H](N)C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[C@H](N)C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[C@H](N)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']]] |
O=C1C=C(NCCc2cccc(Cl)c2)C(=O)c2ncccc21 | {
"ESOL (logS)": -6.192113200000001,
"LogP": 2.8302000000000014,
"Molecular Weight": 312.75600000000003,
"QED": 0.9428379265444484
} | C17H13ClN2O2 | ['[5*]NC1=CC(=O)c2cccnc2C1=O', '[4*]CC[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]CC[8*]', '[5*]NC1=CC(=O)c2cccnc2C1=O', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])CC[N+](C)(C)C)OC(C)=O | {
"ESOL (logS)": -26.083243400000004,
"LogP": 6.472400000000007,
"Molecular Weight": 535.7470000000003,
"QED": 0.05459647620366202
} | C28H58NO6P | ['[4*]CCCCCCCCCCCCCCCCCC', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[3*]OP(=O)([O-])CC[4*]', '[5*][N+](C)(C)C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCCCCCCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]OP(=O)([O-])CC[4*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]OP(=O)([O-])CC[4*]', '[5*][N+](C)(C)C', ['4', '5']]] |
Cc1nc(C(=O)N(C)C)ccc1C(=O)NCC(C)c1cccs1 | {
"ESOL (logS)": -6.9576308000000004,
"LogP": 2.686820000000001,
"Molecular Weight": 331.44100000000003,
"QED": 0.9160935382199922
} | C17H21N3O2S | ['[14*]c1ccc([16*])c(C)n1', '[1*]C([6*])=O', '[5*]N(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])C', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[4*]CC([8*])C', '[14*]c1cccs1', ['8', '14']]] |
Cn1cccc1CN(C(=O)CCSc1ccccc1)C1CC1 | {
"ESOL (logS)": -9.101669800000002,
"LogP": 3.698500000000003,
"Molecular Weight": 314.45400000000006,
"QED": 0.7281766928201497
} | C18H22N2OS | ['[14*]c1cccn1C', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cccn1C', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CC[C@@H](NC(=O)N1CCN(c2ccccc2)CC1)c1c(C)nn(C)c1C | {
"ESOL (logS)": -6.576512400000002,
"LogP": 3.019840000000002,
"Molecular Weight": 355.48600000000016,
"QED": 0.9171612521680522
} | C20H29N5O | ['[4*][C@@H]([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*][C@@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[4*][C@@H]([8*])CC', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
Cc1ccccc1N1CC2(CCN(C(=O)c3ccccc3)C2)CC1=O | {
"ESOL (logS)": -5.317856400000002,
"LogP": 3.2642200000000026,
"Molecular Weight": 334.4190000000001,
"QED": 0.8456512008948174
} | C21H22N2O2 | ['[16*]c1ccccc1C', '[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC(=O)N([10*])C2)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[16*]c1ccccc1C', ['10', '16']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CC(N)C(=O)NCCCCC(C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O | {
"ESOL (logS)": -19.57196460000001,
"LogP": -6.353399999999981,
"Molecular Weight": 1540.743,
"QED": 0.04602558838138598
} | C69H109N19O21 | ['[8*][C@@H](C)CC', '[13*]C1CCCCNC(=O)C(N)CC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]CCCCN', '[8*]CC(C)C', '[8*]CO', '[8*]CC(N)=O', '[8*]C... | [['[6*]C(N)=O', '[13*]C1CCCCNC(=O)C(N)CC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['6', '13']], ['[8*][C@@H](C)CC', '[13*]C1CCCCNC(=O)C(N)CC(=O)... |
COC(C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O)C(C)C | {
"ESOL (logS)": -7.1482344000000015,
"LogP": 2.2831,
"Molecular Weight": 424.49700000000024,
"QED": 0.6861563708146048
} | C24H28N2O5 | ['[3*]OC', '[4*]C(C#Cc1ccc2c(c1)CCn1c-2cc([14*])nc1=O)C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1COCCO1'] | [['[3*]OC', '[4*]C(C#Cc1ccc2c(c1)CCn1c-2cc([14*])nc1=O)C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C#Cc1ccc2c(c1)CCn1c-2cc([14*])nc1=O)C(C)C', ['3', '14']], ['[4*]C[8*]', '[13*]C1COCCO1', ['8', '13']]] |
COc1ccc(-c2coc3cc4occ(-c5ccc(OC)cc5)c(=O)c4c(O)c3c2=O)cc1 | {
"ESOL (logS)": -8.137428600000005,
"LogP": 4.956200000000004,
"Molecular Weight": 442.42300000000023,
"QED": 0.39298366402114077
} | C26H18O7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[16*]c1coc2cc3occ([16*])c(=O)c3c(O)c2c1=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1coc2cc3occ([16*])c(=O)c3c(O)c2c1=O', ['16', '16']], ['[16*]c1coc2cc3occ([16*])c(=O)c3c(O)c2c1=O', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CCCCC(=O)Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 | {
"ESOL (logS)": -7.70912,
"LogP": 2.892100000000001,
"Molecular Weight": 312.43500000000006,
"QED": 0.8478032489003057
} | C15H24N2O3S | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']]] |
COc1ccc(C(=O)Nc2cccc3cccnc23)cc1OC | {
"ESOL (logS)": -6.589398400000001,
"LogP": 3.5043000000000015,
"Molecular Weight": 308.3370000000001,
"QED": 0.8010449643006925
} | C18H16N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2cccnc12', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CC(C)(c1ccccc1)c1cc(O)c(C(C)(C)c2ccccc2)cc1O | {
"ESOL (logS)": -8.306362000000004,
"LogP": 5.749600000000007,
"Molecular Weight": 346.46999999999997,
"QED": 0.5905604045340018
} | C24H26O2 | ['[8*]C([8*])(C)C', '[16*]c1ccccc1', '[16*]c1cc(O)c([16*])cc1O', '[8*]C([8*])(C)C', '[16*]c1ccccc1'] | [['[8*]C([8*])(C)C', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])(C)C', '[16*]c1cc(O)c([16*])cc1O', ['8', '16']], ['[8*]C([8*])(C)C', '[16*]c1cc(O)c([16*])cc1O', ['8', '16']], ['[8*]C([8*])(C)C', '[16*]c1ccccc1', ['8', '16']]] |
CCCn1c2cc(OC)ccc2c2ccnc(C)c21 | {
"ESOL (logS)": -5.906272200000002,
"LogP": 3.916520000000003,
"Molecular Weight": 254.33299999999997,
"QED": 0.7080790140648457
} | C16H18N2O | ['[8*]CCC', '[9*]n1c2cc([16*])ccc2c2ccnc(C)c21', '[3*]OC'] | [['[3*]OC', '[9*]n1c2cc([16*])ccc2c2ccnc(C)c21', ['3', '16']], ['[8*]CCC', '[9*]n1c2cc([16*])ccc2c2ccnc(C)c21', ['8', '9']]] |
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(CO)CC(=O)O)n1 | {
"ESOL (logS)": -10.164724000000001,
"LogP": 1.6965999999999997,
"Molecular Weight": 416.4300000000002,
"QED": 0.4281329538046692
} | C21H24N2O7 | ['[8*]CC', '[16*]c1cc([16*])c(O)cc1[16*]', '[6*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cccc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(CO)CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(O)cc1[16*]', ['3', '16']], ['[4*]C(CO)CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[6*]C(C)=O', '[16*]c1cc([16*])c(O)cc1[16*]', ['6', '16']], ['[4*]C[8*]... |
Oc1ccc(Br)c([C@@H]2Nc3ccc(F)cc3[C@H]3OCC[C@H]32)c1 | {
"ESOL (logS)": -5.367192800000002,
"LogP": 4.5382000000000025,
"Molecular Weight": 364.21400000000017,
"QED": 0.7809001914351662
} | C17H15BrFNO2 | ['[16*]c1cc(O)ccc1Br', '[13*][C@@H]1Nc2ccc(F)cc2[C@H]2OCC[C@@H]12'] | [['[13*][C@@H]1Nc2ccc(F)cc2[C@H]2OCC[C@@H]12', '[16*]c1cc(O)ccc1Br', ['13', '16']]] |
Nc1ncc(N2CCOCC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1 | {
"ESOL (logS)": -7.9380854,
"LogP": 2.6308000000000007,
"Molecular Weight": 418.49700000000007,
"QED": 0.5690140781863319
} | C24H26N4O3 | ['[16*]c1cnc(N)c([16*])c1', '[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])CO', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[16*]c1cnc(N)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*][C@@H]([8*])CO', '[16*]c1ccccc1', ['8', '16']], ['[16*]c1cnc(N)c([16*])c1', '[16*]c1ccc([16*])cc1', ['16',... |
COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)\C2=C(\C#N)C(N)=O)cc(OC)c1OC | {
"ESOL (logS)": -9.675596600000006,
"LogP": 5.3348800000000045,
"Molecular Weight": 532.6810000000004,
"QED": 0.3007388348393258
} | C32H40N2O5 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[7*]=C1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=[7*]', '[7*]=C(C#N)C(N)=O', '[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']], ['[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[7*]=C1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=[7*]', ['7', '7']], [... |
c1ccc(Nc2[nH]cnc3nncc2-3)cc1 | {
"ESOL (logS)": -3.5239166,
"LogP": 2.0481,
"Molecular Weight": 211.228,
"QED": 0.6803759552529806
} | C11H9N5 | ['[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1[nH]cnc2nncc1-2'] | [['[5*]N[5*]', '[14*]c1[nH]cnc2nncc1-2', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CCN(CCC(=O)OC)C(=O)c1c(SC)nc(=O)[nH]c1C | {
"ESOL (logS)": -6.2809644,
"LogP": 0.8254199999999998,
"Molecular Weight": 313.379,
"QED": 0.47484747823322915
} | C13H19N3O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)CC[4*]', '[3*]OC', '[1*]C([6*])=O', '[14*]c1nc(=O)[nH]c(C)c1[16*]', '[11*]SC'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(=O)[nH]c(C)c1[16*]', ['6', '16']], ['[11*]SC', '[14*]c1nc(=O)[nH]c(C)c1[16*]', ['11', '14']]] |
CNC(=O)/C(=N/OC)c1ccccc1COc1ccc2c(C)c(C)c(=O)oc2c1C | {
"ESOL (logS)": -8.488483600000002,
"LogP": 3.393760000000002,
"Molecular Weight": 408.45400000000024,
"QED": 0.38357488271689105
} | C23H24N2O5 | ['[5*]NC', '[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c(C)c(C)c(=O)oc2c1C'] | [['[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)c(C)c(=O)oc2c1C', ['3', '16']], ['[4*]C[8*]', '[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', ['8', '16']]] |
O=C(CC(c1cccc(O)c1)c1ccccc1O)NC1CCC1 | {
"ESOL (logS)": -7.146317200000002,
"LogP": 3.2885000000000018,
"Molecular Weight": 311.38100000000014,
"QED": 0.7933673007010782
} | C19H21NO3 | ['[1*]C(=O)CC([8*])[8*]', '[16*]c1cccc(O)c1', '[16*]c1ccccc1O', '[5*]N[5*]', '[15*]C1CCC1'] | [['[1*]C(=O)CC([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1cccc(O)c1', ['8', '16']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
COc1ccnc(N2CCN(C(=O)c3cc(Cl)c[nH]3)CC2)n1 | {
"ESOL (logS)": -4.5592946,
"LogP": 1.4291,
"Molecular Weight": 321.7680000000001,
"QED": 0.9253715707871588
} | C14H16ClN5O2 | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1', ['6', '14']]] |
Brc1ccccc1OCc1nc(C2CC2)no1 | {
"ESOL (logS)": -6.4375982,
"LogP": 3.288500000000001,
"Molecular Weight": 295.136,
"QED": 0.8680913079919145
} | C12H11BrN2O2 | ['[16*]c1ccccc1Br', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Br', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
COc1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1 | {
"ESOL (logS)": -6.306008800000001,
"LogP": 2.444400000000001,
"Molecular Weight": 272.264,
"QED": 0.5126352691622817
} | C13H12N4O3 | ['[3*]OC', '[16*]c1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1'] | [['[3*]OC', '[16*]c1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1', ['3', '16']]] |
CCOc1ccccc1CNC(=O)NCCOC | {
"ESOL (logS)": -7.2188137999999995,
"LogP": 1.5309,
"Molecular Weight": 252.31399999999994,
"QED": 0.723482383181224
} | C13H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc... |
NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2Br)cc1 | {
"ESOL (logS)": -6.8181574,
"LogP": 1.9553999999999994,
"Molecular Weight": 383.267,
"QED": 0.8273259851099093
} | C15H15BrN2O3S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1Br'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1Br', ['8', '16']]] |
Cc1c(CC(=O)NCc2ccccn2)c(=O)oc2cc(O)ccc12 | {
"ESOL (logS)": -5.6472628,
"LogP": 2.06092,
"Molecular Weight": 324.33600000000007,
"QED": 0.7167146081901908
} | C18H16N2O4 | ['[16*]c1c(C)c2ccc(O)cc2oc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)c2ccc(O)cc2oc1=O', ['8', '16']]] |
COC(=O)c1cc2c(o1)c1ccccc1n2Cc1ccc(C(=O)OC)[se]1 | {
"ESOL (logS)": -6.916584200000001,
"LogP": 3.0660000000000007,
"Molecular Weight": 416.2910000000001,
"QED": 0.3778884212118558
} | C19H15NO5Se | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1c2ccccc2c2oc([14*])cc21', '[1*]C(=O)c1ccc(C[8*])[se]1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)c1ccc(C[8*])[se]1', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1c2ccccc2c2oc([14*])cc21', ['6', '14']], ['[1*]C(=O)c1ccc(C[8*])[se]1', '[9*]n1c2ccccc2c2oc([14*])cc21', ['8', '9']]] |
CN(C)CCCCN1c2ccc(/C=C/C(=O)NO)cc2NC1CCc1ccccc1 | {
"ESOL (logS)": -11.599799200000003,
"LogP": 3.7378000000000027,
"Molecular Weight": 408.54600000000016,
"QED": 0.24187038410744346
} | C24H32N4O2 | ['[5*]N(C)C', '[4*]CCCC[4*]', '[5*]N1c2ccc(C=[7*])cc2NC1[13*]', '[7*]=CC(=O)NO', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CCCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1c2ccc(C=[7*])cc2NC1[13*]', ['4', '5']], ['[5*]N1c2ccc(C=[7*])cc2NC1[13*]', '[7*]=CC(=O)NO', ['7', '7']], ['[8*]CC[8*]', '[5*]N1c2ccc(C=[7*])cc2NC1[13*]', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCn1c(=O)n(Cc2noc(-c3cccs3)n2)c2ccccc21 | {
"ESOL (logS)": -7.313393600000001,
"LogP": 3.3728000000000025,
"Molecular Weight": 340.4080000000001,
"QED": 0.5585524408858156
} | C17H16N4O2S | ['[8*]CCC', '[9*]n1c(=O)n([9*])c2ccccc21', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[8*]CCC', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
CCc1ccc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc1 | {
"ESOL (logS)": -6.3643192000000015,
"LogP": 4.147600000000002,
"Molecular Weight": 315.37600000000003,
"QED": 0.5964431343013257
} | C20H17N3O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[14*]c1c[nH]c(=O)c([14*])n1', '[16*]c1c[nH]c2ccccc12'] | [['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1c[nH]c(=O)c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1c[nH]c(=O)c([14*])n1', '[16*]c1c[nH]c2ccccc12', ['14', '16']]] |
CCNC(=O)CNc1cc(C)ccc1Br | {
"ESOL (logS)": -5.6696572,
"LogP": 2.3055199999999996,
"Molecular Weight": 271.158,
"QED": 0.8818668873171052
} | C11H15BrN2O | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(C)ccc1Br'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1Br', ['5', '16']]] |
COc1ccc(-c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)cc1 | {
"ESOL (logS)": -8.523363200000002,
"LogP": 4.705940000000004,
"Molecular Weight": 389.4550000000001,
"QED": 0.49489522760910754
} | C23H23N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc(C)nc2c([16*])c(C)nn12', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1cc(C)nc2c([16*])c(C)nn12', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1cc(C)nc2c([16*])c(C)nn12', '[16*]c1ccc([16*])c([16*])c1', ['16', '16']]] |
COc1ccc2c(Nc3ccc4c(c3)OCCO4)c(C#N)cnc2c1 | {
"ESOL (logS)": -5.951575800000001,
"LogP": 3.6298800000000018,
"Molecular Weight": 333.34700000000004,
"QED": 0.7885826023822996
} | C19H15N3O3 | ['[3*]OC', '[16*]c1ccc2c([16*])c(C#N)cnc2c1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[3*]OC', '[16*]c1ccc2c([16*])c(C#N)cnc2c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])c(C#N)cnc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']]] |
NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -16.8596524,
"LogP": 5.603400000000003,
"Molecular Weight": 913.7920000000005,
"QED": 0.09620753966238538
} | C38H44F9N7O9 | ['[4*]CCN', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cnc([14*])c1', '[8*]CCCC[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2NC(=O)c2ccccc21', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2NC(=O)c2ccccc21', ['1', '5']], ['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]CCCC[8*]', '[9*]n1cnc([14*])c1', ['8', '9']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc([14*])c1', ['8', '14']], ['[8*]C... |
CC(NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccccc1 | {
"ESOL (logS)": -10.174409400000004,
"LogP": 4.616000000000005,
"Molecular Weight": 415.5370000000001,
"QED": 0.6119826708237291
} | C26H29N3O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1c... |
CCc1ncc2c(n1)CN(CC(=O)NC1CCCCNC1=O)CC2 | {
"ESOL (logS)": -4.507464000000001,
"LogP": 0.18200000000000155,
"Molecular Weight": 331.4200000000001,
"QED": 0.821894648705276
} | C17H25N5O2 | ['[8*]CC', '[5*]N1CCc2cnc([14*])nc2C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCNC1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2cnc([14*])nc2C1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCNC1=O', ['5', '15']], ['[8*]CC', '[5*]N1CCc2cnc([14*])nc2C1', ['8', '14']]] |
CSc1ccc(CN(C)C(=O)Nc2ccc(F)cc2C#N)cc1 | {
"ESOL (logS)": -7.150683400000002,
"LogP": 4.083180000000003,
"Molecular Weight": 329.40000000000003,
"QED": 0.8598778665472719
} | C17H16FN3OS | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1C#N'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1C#N', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CCOC(=O)C1(NC(=O)Cc2cn3ccsc3n2)CCCCC1 | {
"ESOL (logS)": -6.619574800000002,
"LogP": 2.3205,
"Molecular Weight": 335.4290000000002,
"QED": 0.8512604050604493
} | C16H21N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1', ['8', '14']]] |
Cc1cncc([C@@H]2CN3CCC2C3)n1 | {
"ESOL (logS)": -2.3140199999999997,
"LogP": 1.2041199999999999,
"Molecular Weight": 189.26199999999997,
"QED": 0.6645090598322083
} | C11H15N3 | ['[14*]c1cncc(C)n1', '[15*][C@@H]1CN2CCC1C2'] | [['[14*]c1cncc(C)n1', '[15*][C@@H]1CN2CCC1C2', ['14', '15']]] |
O=C1NC(=O)/C(=C2/C(=O)Nc3ccccc32)S1 | {
"ESOL (logS)": -1.8103953999999998,
"LogP": 1.3328,
"Molecular Weight": 246.247,
"QED": 0.677110253374066
} | C11H6N2O3S | ['[7*]=C1SC(=O)NC1=O', '[7*]=C1C(=O)Nc2ccccc21'] | [['[7*]=C1SC(=O)NC1=O', '[7*]=C1C(=O)Nc2ccccc21', ['7', '7']]] |
O=C(NCP(=O)([O-])N[C@@H](C(=O)[O-])c1ccccc1)OCc1ccccc1.[Li+].[Li+] | {
"ESOL (logS)": -4.194034400000002,
"LogP": -5.487499999999996,
"Molecular Weight": 390.18700000000007,
"QED": 0.33975951875990323
} | C17H17Li2N2O6P | ['[1*]C([1*])=O', '[5*]NCP(=O)([O-])N[C@H]([8*])C(=O)[O-]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[Li+]', '[Li+]'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]NCP(=O)([O-])N[C@H]([8*])C(=O)[O-]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]NCP(=O)([O-])N[C@H]([8*])C(=O)[O-]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1ccccc1CN1CCCOc2ccc(N)cc21 | {
"ESOL (logS)": -4.567562000000001,
"LogP": 2.9295800000000005,
"Molecular Weight": 279.34299999999996,
"QED": 0.8585126193990771
} | C17H17N3O | ['[16*]c1ccccc1C#N', '[4*]C[8*]', '[5*]N1CCCOc2ccc(N)cc21'] | [['[4*]C[8*]', '[5*]N1CCCOc2ccc(N)cc21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
O=C([O-])[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C1 | {
"ESOL (logS)": -4.8760628,
"LogP": 0.42199999999999976,
"Molecular Weight": 345.194,
"QED": 0.8017940168235426
} | C12H11BrNO4S- | ['[6*]C(=O)[O-]', '[15*][C@@H]1C=C[C@H]([15*])C1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']], ['[5*]N[5*]', '[15*][C@@H]1C=C[C@H]([15*])C1', ['5', '15']], ['[6*]C(=O)[O-]', '[15*][C@@H]1C=C[C@H]([15*])C1', ['6', '15']]] |
C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2 | {
"ESOL (logS)": -3.8502848000000007,
"LogP": 2.3945000000000007,
"Molecular Weight": 337.379,
"QED": 0.591990310767712
} | C19H19N3O3 | ['[14*]c1ncn2c1CN(C)C(=O)c1cc(C#C)ccc1-2', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ncn2c1CN(C)C(=O)c1cc(C#C)ccc1-2', ['6', '14']]] |
C1CCC(CNC2CCSCC2)(N2CCOCC2)CC1 | {
"ESOL (logS)": -5.899896200000001,
"LogP": 2.5067000000000004,
"Molecular Weight": 298.4960000000001,
"QED": 0.8617607910608707
} | C16H30N2OS | ['[15*]C1([15*])CCCCC1', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1CCSCC1', '[5*]N1CCOCC1'] | [['[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCSCC1', ['5', '15']], ['[4*]C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']]] |
Cc1nc(N2CCCC2)nc2c1CCN(C(=O)c1cccn1C)CC2 | {
"ESOL (logS)": -4.3323202,
"LogP": 1.96472,
"Molecular Weight": 339.4430000000001,
"QED": 0.8393142537360008
} | C19H25N5O | ['[5*]N1CCc2nc([14*])nc(C)c2CC1', '[5*]N1CCCC1', '[1*]C([6*])=O', '[14*]c1cccn1C'] | [['[1*]C([6*])=O', '[5*]N1CCc2nc([14*])nc(C)c2CC1', ['1', '5']], ['[5*]N1CCCC1', '[5*]N1CCc2nc([14*])nc(C)c2CC1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']]] |
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