smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)NC1CCCC1 | {
"ESOL (logS)": -6.716178800000002,
"LogP": 2.6220000000000008,
"Molecular Weight": 320.3740000000002,
"QED": 0.5008207728730547
} | C14H16N4O3S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2cc([N+](=O)[O-])ccc2[nH]1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nc2cc([N+](=O)[O-])ccc2[nH]1', ['11', '14']]] |
CCOC(=O)c1ccc(NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)cc1 | {
"ESOL (logS)": -9.072436800000002,
"LogP": 4.110900000000003,
"Molecular Weight": 408.47900000000004,
"QED": 0.37688998742913676
} | C22H20N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]NC(=NS(=O)(=O)c1ccccc1)c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]NC(=NS(=O)(=O)c1ccccc1)c1ccccc1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1cccc(C(=O)Nc2cc(C)n(C)n2)c1OC | {
"ESOL (logS)": -5.3696622000000005,
"LogP": 1.99802,
"Molecular Weight": 275.308,
"QED": 0.9264766344998114
} | C14H17N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(C)n(C)n1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)n(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']]] |
COCCCOc1ccc(C(=O)NC2c3ccccc3CC2O)cc1 | {
"ESOL (logS)": -8.3094234,
"LogP": 2.490000000000001,
"Molecular Weight": 341.4070000000001,
"QED": 0.7594713576640924
} | C20H23NO4 | ['[3*]OC', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]NC1c2ccccc2CC1O'] | [['[1*]C([6*])=O', '[5*]NC1c2ccccc2CC1O', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1cc(NC(C)CCCNC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1-c1ccc(Br)cc1 | {
"ESOL (logS)": -15.549089000000006,
"LogP": 8.318600000000007,
"Molecular Weight": 720.7050000000004,
"QED": 0.168317675017033
} | C38H46BrN3O6 | ['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1[16*]', '[5*]N[5*]', '[4*]CCCC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1[16*]', ['3', '16']], ['[4*]CCCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ncccc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3... |
COc1ccccc1C(=O)NCCC(=O)NC(C)CCc1ccccc1 | {
"ESOL (logS)": -10.227728,
"LogP": 2.9526000000000012,
"Molecular Weight": 354.4500000000001,
"QED": 0.7274633020730434
} | C21H26N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C(C)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C(C)CC[8*]', '[16*]c1ccccc1', [... |
Cc1cc(C)nc(OCc2cc3cccc4c3n(c2=O)CCC4)n1 | {
"ESOL (logS)": -5.570686200000001,
"LogP": 2.9335400000000007,
"Molecular Weight": 321.38000000000017,
"QED": 0.7440819153130913
} | C19H19N3O2 | ['[14*]c1nc(C)cc(C)n1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc2cccc3c2n(c1=O)CCC3'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(C)cc(C)n1', ['3', '14']], ['[4*]C[8*]', '[16*]c1cc2cccc3c2n(c1=O)CCC3', ['8', '16']]] |
Cc1ccc2c(c1)c(CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)nn2C | {
"ESOL (logS)": -3.5932069999999996,
"LogP": 0.1883199999999995,
"Molecular Weight": 313.317,
"QED": 0.6402837644787315
} | C15H15N5O3 | ['[14*]c1nn(C)c2ccc(C)cc12', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(=O)[nH]c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)[nH]c(=O)[nH]1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nn(C)c2ccc(C)cc12', ['8', '14']]] |
COc1cc(C2=NCCN2)ccc1-c1cn(-c2ccc(C3=NCCN3)cc2)nn1.Cl.Cl | {
"ESOL (logS)": -7.300530800000002,
"LogP": 2.4861000000000013,
"Molecular Weight": 460.3690000000002,
"QED": 0.6110824345339108
} | C21H23Cl2N7O | ['[3*]OC', '[16*]c1ccc(C2=NCCN2)cc1[16*]', '[9*]n1cc([14*])nn1', '[16*]c1ccc(C2=NCCN2)cc1', 'Cl', 'Cl'] | [['[3*]OC', '[16*]c1ccc(C2=NCCN2)cc1[16*]', ['3', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(C2=NCCN2)cc1', ['9', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(C2=NCCN2)cc1[16*]', ['14', '16']]] |
Cc1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1 | {
"ESOL (logS)": -5.4059966,
"LogP": 1.8356199999999996,
"Molecular Weight": 276.37999999999994,
"QED": 0.9120686923428322
} | C16H24N2O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])(C)C', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CC1CN(C(=O)CCC2CCCO2)c2ccccc2S1 | {
"ESOL (logS)": -5.8567692000000005,
"LogP": 3.4730000000000025,
"Molecular Weight": 291.416,
"QED": 0.8537340553385788
} | C16H21NO2S | ['[5*]N1CC(C)Sc2ccccc21', '[1*]C(=O)CC[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CC(C)Sc2ccccc21', ['1', '5']], ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', ['8', '13']]] |
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccnc4ccccc34)cc2)C1C(=O)NO | {
"ESOL (logS)": -7.944196,
"LogP": 2.2233,
"Molecular Weight": 471.53500000000014,
"QED": 0.3713295784671982
} | C23H25N3O6S | ['[5*]N1CCC[C@@](C)(O)C1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccnc2ccccc12', '[6*]C(=O)NO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC[C@@](C)(O)C1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(=O)NO', '[5*]N1CCC[C@@](C)(O)C1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccnc2ccccc12', ['8', '16']]] |
CCCCC(=O)Nc1nnc(C2CCCCC2)s1 | {
"ESOL (logS)": -7.208002600000001,
"LogP": 3.714500000000003,
"Molecular Weight": 267.3979999999999,
"QED": 0.8843310303288998
} | C13H21N3OS | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[15*]C1CCCCC1'] | [['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[15*]C1CCCCC1', ['14', '15']]] |
Cc1cc(CN(C)C(=O)NCc2ccccn2)no1 | {
"ESOL (logS)": -5.1672020000000005,
"LogP": 1.71962,
"Molecular Weight": 260.297,
"QED": 0.9081794442714853
} | C13H16N4O2 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[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*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2cccc(C(=O)O)c2)cc1 | {
"ESOL (logS)": -12.791104000000004,
"LogP": 5.090500000000004,
"Molecular Weight": 452.59500000000014,
"QED": 0.46731124477437763
} | C27H36N2O4 | ['[8*]C(C)C', '[15*][C@@H]1CC[C@@H](C)C[C@H]1[15*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@@H](C)C[C@H]1[15*]', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cccc([1... |
c1ccc2c(c1)nc(CCN1CCOCC1)n1c3ccccc3nc21 | {
"ESOL (logS)": -5.6244754,
"LogP": 2.910400000000001,
"Molecular Weight": 332.407,
"QED": 0.5784775926153084
} | C20H20N4O | ['[14*]c1nc2ccccc2c2nc3ccccc3n12', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nc2ccccc2c2nc3ccccc3n12', ['8', '14']]] |
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](Sc3ccccn3)S(=O)(=O)C12 | {
"ESOL (logS)": -6.1436464,
"LogP": 2.0007,
"Molecular Weight": 410.5170000000001,
"QED": 0.7009195595179858
} | C18H22N2O5S2 | ['[3*]OC', '[13*][C@@H]1C(C)=C(C(=O)C(C)(C)C)N2C(=O)[C@H]([15*])C2S1(=O)=O', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[3*]OC', '[13*][C@@H]1C(C)=C(C(=O)C(C)(C)C)N2C(=O)[C@H]([15*])C2S1(=O)=O', ['3', '15']], ['[11*]S[11*]', '[13*][C@@H]1C(C)=C(C(=O)C(C)(C)C)N2C(=O)[C@H]([15*])C2S1(=O)=O', ['11', '13']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC=O)C(C)C)C(=O)O | {
"ESOL (logS)": -14.571296000000002,
"LogP": 0.5440400000000012,
"Molecular Weight": 570.7340000000003,
"QED": 0.1113956391185965
} | C25H38N4O7S2 | ['[11*]SC', '[4*]CC[C@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccc(O)c(C)c1C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]NC=O'] | [['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]'... |
N#Cc1cccc(-c2cn3c(n2)N(C(=O)C2CCCO2)CCC3)c1 | {
"ESOL (logS)": -4.4612940000000005,
"LogP": 2.3374800000000002,
"Molecular Weight": 322.36800000000005,
"QED": 0.8506190483104948
} | C18H18N4O2 | ['[16*]c1cccc(C#N)c1', '[5*]N1CCCn2cc([14*])nc21', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N1CCCn2cc([14*])nc21', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[5*]N1CCCn2cc([14*])nc21', '[16*]c1cccc(C#N)c1', ['14', '16']]] |
O=C(NCC(c1ccco1)N1CCCC1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] | {
"ESOL (logS)": -12.164772600000003,
"LogP": 5.924700000000004,
"Molecular Weight": 505.5180000000001,
"QED": 0.301832237037723
} | C24H22F3N3O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1ccco1', '[5*]N1CCCC1', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CC([4*])[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['8', '16']], ['[11... |
Cc1sc(-c2noc(C3CC3)n2)cc1NC(=O)C1CCC1 | {
"ESOL (logS)": -6.630187000000002,
"LogP": 3.722520000000002,
"Molecular Weight": 303.3870000000001,
"QED": 0.9342803898801336
} | C15H17N3O2S | ['[14*]c1cc([16*])c(C)s1', '[14*]c1noc([14*])n1', '[15*]C1CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c(C)s1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[14*]c1cc([16*])c(C)s1', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
COC(=O)N1CCCC(Nc2nc(C(C)C)ns2)C1 | {
"ESOL (logS)": -4.812833000000001,
"LogP": 2.3042000000000007,
"Molecular Weight": 284.38500000000005,
"QED": 0.9221784689672696
} | C12H20N4O2S | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[14*]c1nsc([14*])n1', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nsc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[8*]C(C)C', '[14*]c1nsc([14*])n1', ['8', '14']]] |
CCC[C@H]1CC[C@@H](C#N)[C@H](N2CCN(CC)C(=O)C2=O)C1 | {
"ESOL (logS)": -5.5336274,
"LogP": 1.78568,
"Molecular Weight": 291.39500000000004,
"QED": 0.741704360925023
} | C16H25N3O2 | ['[8*]CCC', '[15*][C@H]1CC[C@@H](C#N)[C@H]([15*])C1', '[10*]N1CCN([10*])C(=O)C1=O', '[8*]CC'] | [['[8*]CC', '[10*]N1CCN([10*])C(=O)C1=O', ['8', '10']], ['[8*]CCC', '[15*][C@H]1CC[C@@H](C#N)[C@H]([15*])C1', ['8', '15']], ['[10*]N1CCN([10*])C(=O)C1=O', '[15*][C@H]1CC[C@@H](C#N)[C@H]([15*])C1', ['10', '15']]] |
COC(=O)C(C)Sc1nnc2[nH]c(=O)c3c(n12)CCCC3 | {
"ESOL (logS)": -4.042350600000001,
"LogP": 0.9499999999999995,
"Molecular Weight": 308.36300000000017,
"QED": 0.6705674254052579
} | C13H16N4O3S | ['[3*]OC', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc2[nH]c(=O)c3c(n12)CCCC3'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2[nH]c(=O)c3c(n12)CCCC3', ['11', '14']]] |
CCCCc1nc2cnncc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | {
"ESOL (logS)": -9.906933000000002,
"LogP": 4.582400000000003,
"Molecular Weight": 386.4550000000001,
"QED": 0.5026429588689633
} | C23H22N4O2 | ['[8*]CCCC', '[9*]n1c([14*])nc2cnncc21', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cnncc21', ['8', '9']], ['[8*]CCCC', '[9*]n1c([14*])nc2cnncc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
COc1ccc(C)cc1NC(=O)N1CCSc2ncccc21 | {
"ESOL (logS)": -5.1774442,
"LogP": 3.5428200000000016,
"Molecular Weight": 315.39799999999997,
"QED": 0.920696625071077
} | C16H17N3O2S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCSc2ncccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCSc2ncccc21', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']]] |
Cc1ccc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -6.183812200000002,
"LogP": 3.730120000000003,
"Molecular Weight": 307.3930000000001,
"QED": 0.810290895288464
} | C20H21NO2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[6*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CC(C)N(CC(=O)OC(C)(C)C)Cc1cc(C#N)cs1 | {
"ESOL (logS)": -7.033688400000001,
"LogP": 3.1718800000000016,
"Molecular Weight": 294.41999999999996,
"QED": 0.7827084812667836
} | C15H22N2O2S | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C(C)(C)C', '[4*]C[8*]', '[14*]c1cc(C#N)cs1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(C#N)cs1', ['8', '14']]] |
C=CCN(CC=C)C(=O)c1onc(-c2cccnc2)c1N | {
"ESOL (logS)": -6.9905678,
"LogP": 2.133,
"Molecular Weight": 284.319,
"QED": 0.8212429760229718
} | C15H16N4O2 | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC=C', '[1*]C([6*])=O', '[14*]c1noc([14*])c1N', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])c1N', ['6', '14']], ['[14*]c1noc([14*])c1N', '[16*]c1cccnc1', ['14', '16']]] |
COc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1OC | {
"ESOL (logS)": -6.681551400000001,
"LogP": 2.4652000000000003,
"Molecular Weight": 341.36700000000013,
"QED": 0.7773790719612691
} | C18H19N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[13*]C1Nc2ccccc2NC1=O', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[13*]C1Nc2ccccc2NC1=O', ['8', '13']]] |
CN(C)CC#C[C@H]1CCCN1 | {
"ESOL (logS)": -1.5170361999999997,
"LogP": 0.30339999999999995,
"Molecular Weight": 152.24099999999999,
"QED": 0.5437527407566071
} | C9H16N2 | ['[5*]N(C)C', '[4*]CC#C[C@H]1CCCN1'] | [['[4*]CC#C[C@H]1CCCN1', '[5*]N(C)C', ['4', '5']]] |
CN1[C@H]2CC[C@@H]1C[C@H](CC(O)(c1cccs1)c1cccs1)C2 | {
"ESOL (logS)": -7.252128400000002,
"LogP": 4.308400000000003,
"Molecular Weight": 333.52200000000005,
"QED": 0.9011259774440779
} | C18H23NOS2 | ['[15*][C@H]1C[C@H]2CC[C@@H](C1)N2C', '[8*]CC([8*])([8*])O', '[14*]c1cccs1', '[14*]c1cccs1'] | [['[8*]CC([8*])([8*])O', '[14*]c1cccs1', ['8', '14']], ['[8*]CC([8*])([8*])O', '[14*]c1cccs1', ['8', '14']], ['[8*]CC([8*])([8*])O', '[15*][C@H]1C[C@H]2CC[C@@H](C1)N2C', ['8', '15']]] |
O=C(CCNC(=O)c1ccn2ccsc12)Nc1cccnc1 | {
"ESOL (logS)": -6.384366,
"LogP": 2.1544,
"Molecular Weight": 314.37,
"QED": 0.7575061449902563
} | C15H14N4O2S | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccn2ccsc12', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccn2ccsc12', ['6', '16']]] |
CCOC(=O)c1cc(N)c(Cl)cc1Br | {
"ESOL (logS)": -4.585586600000001,
"LogP": 2.8614000000000006,
"Molecular Weight": 278.533,
"QED": 0.6683500859297263
} | C9H9BrClNO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(N)c(Cl)cc1Br'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(N)c(Cl)cc1Br', ['6', '16']]] |
CNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)C[C@@H]2N1C | {
"ESOL (logS)": -4.680024800000002,
"LogP": 0.13440000000000163,
"Molecular Weight": 353.44400000000013,
"QED": 0.8326880022515042
} | C16H23N3O4S | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1C[C@H]2C[C@H]([13*])N(C)[C@H]2C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1C[C@H]2C[C@H]([13*])N(C)[C@H]2C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1C[C@H]2C[C@H]([13*])N(C)[C@H]2C1', ['6', '13']]] |
Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CCc3ccccc3C2)n1 | {
"ESOL (logS)": -6.9755122000000025,
"LogP": 3.717520000000002,
"Molecular Weight": 380.88300000000015,
"QED": 0.7176607028883705
} | C20H21ClN6 | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', '[4*]C[8*]', '[5*]N1CCc2ccccc2C1'] | [['[4*]C[8*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']]] |
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCc1ccccn1)O2 | {
"ESOL (logS)": -5.465806799999999,
"LogP": 1.7960199999999995,
"Molecular Weight": 311.341,
"QED": 0.9019885290549169
} | C17H17N3O3 | ['[13*]C1Oc2ccc(C)cc2NC1=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']], ['[1*]C(=O)C[8*]', '[13*]C1Oc2ccc(C)cc2NC1=O', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4cccc(C)c4)C3)ccc21 | {
"ESOL (logS)": -7.394713600000002,
"LogP": 3.333520000000002,
"Molecular Weight": 455.5800000000002,
"QED": 0.7661715216872425
} | C24H29N3O4S | ['[1*]C(C)=O', '[5*]N1CCCc2cc(S([12*])(=O)=O)ccc21', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C(C)=O', '[5*]N1CCCc2cc(S([12*])(=O)=O)ccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[5*]N1CCCc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CCCCCCCCC=C1C(=O)CCC1CC(=O)OC | {
"ESOL (logS)": -10.690057600000001,
"LogP": 4.205600000000003,
"Molecular Weight": 280.40799999999996,
"QED": 0.36089233869072274
} | C17H28O3 | ['[7*]=CCCCCCCCC', '[7*]=C1C(=O)CCC1[15*]', '[1*]C(=O)C[8*]', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[7*]=CCCCCCCCC', '[7*]=C1C(=O)CCC1[15*]', ['7', '7']], ['[1*]C(=O)C[8*]', '[7*]=C1C(=O)CCC1[15*]', ['8', '15']]] |
COc1ccc(CCNC(=O)c2cc(-c3ccc(C)s3)[nH]n2)cc1 | {
"ESOL (logS)": -8.1603668,
"LogP": 3.4277200000000017,
"Molecular Weight": 341.436,
"QED": 0.7217189022269636
} | C18H19N3O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1ccc(C)s1', ['14', '14']]] |
COc1cc(O)c2c(c1C)C(=O)CCCCC/C(S)=N/[C@H](c1nc(N)no1)CSC2.Cl | {
"ESOL (logS)": -6.411558000000003,
"LogP": 4.545820000000004,
"Molecular Weight": 487.0470000000001,
"QED": 0.5280118146543833
} | C20H27ClN4O4S2 | ['[3*]OC', '[13*][C@@H]1CSCc2c(O)cc([16*])c(C)c2C(=O)CCCCC/C(S)=N/1', '[14*]c1nc(N)no1', 'Cl'] | [['[3*]OC', '[13*][C@@H]1CSCc2c(O)cc([16*])c(C)c2C(=O)CCCCC/C(S)=N/1', ['3', '16']], ['[13*][C@@H]1CSCc2c(O)cc([16*])c(C)c2C(=O)CCCCC/C(S)=N/1', '[14*]c1nc(N)no1', ['13', '14']]] |
CCN(Cc1cccc(C)c1)C(=O)c1csc(-c2cnccn2)n1 | {
"ESOL (logS)": -7.557919800000001,
"LogP": 3.570820000000002,
"Molecular Weight": 338.43600000000004,
"QED": 0.7134288213069938
} | C18H18N4OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[14*]c1csc([14*])n1', '[14*]c1cnccn1', ['14', '14']]] |
NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1 | {
"ESOL (logS)": -10.295815400000002,
"LogP": 4.549200000000003,
"Molecular Weight": 484.4870000000002,
"QED": 0.3040516908477684
} | C27H21FN4O4 | ['[8*]CN', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1F', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1F', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)O',... |
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O | {
"ESOL (logS)": -7.567327799999999,
"LogP": 1.6531999999999998,
"Molecular Weight": 317.38900000000007,
"QED": 0.6224123825517711
} | C17H23N3O3 | ['[1*]C(=O)[C@@H](N)CC(C)C', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)[C@@H](N)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CC(C)n1nccc1NC(=O)NCC1CC=CCC1 | {
"ESOL (logS)": -5.949947400000001,
"LogP": 2.9418000000000015,
"Molecular Weight": 262.35699999999997,
"QED": 0.8195549036091409
} | C14H22N4O | ['[8*]C(C)C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC=CCC1'] | [['[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*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']], ['[4*]C[8*]', '[15*]C1CC=CCC1', ['8', '15']]] |
COc1ccc(F)cc1C(=O)CCNc1ccccc1C#N | {
"ESOL (logS)": -7.935819800000001,
"LogP": 3.390880000000002,
"Molecular Weight": 298.317,
"QED": 0.8303257987329075
} | C17H15FN2O2 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[4*]CCC([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]CCC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[4*]CCC([6*])=O', '[16*]c1ccc(F)cc1[16*]', ['6', '16']]] |
O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1cccc(Cl)c1 | {
"ESOL (logS)": -6.335286100000002,
"LogP": 3.5973900000000025,
"Molecular Weight": 387.89200000000017,
"QED": 0.697524777771744
} | C19H18ClN3O2S | ['[9*]n1c(=S)[nH]c2ccc([16*])cc2c1=O', '[5*]N1CCOCC1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[5*]N1CCOCC1', '[9*]n1c(=S)[nH]c2ccc([16*])cc2c1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(=S)[nH]c2ccc([16*])cc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
O=C(NCCCc1ccc(-c2cccs2)s1)c1cc(F)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -10.3576312,
"LogP": 5.997100000000003,
"Molecular Weight": 413.46100000000007,
"QED": 0.3899034612359155
} | C19H15F4NOS2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1ccc([14*])s1', '[14*]c1cccs1', '[16*]c1cc([16*])cc(F)c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc(F)c1', ['6', '16']], ['[4*]CCC[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc(F)c1', ['8', '16']], ['[14*]c1ccc([14*])s1', '[14*]c1cccs1', ['14', '14']]] |
Cc1nc(C[C@H]2CCC[NH+](Cc3cnc(C4CC4)s3)C2)no1 | {
"ESOL (logS)": -6.2268124,
"LogP": 1.7495199999999995,
"Molecular Weight": 319.454,
"QED": 0.9120891341732956
} | C16H23N4OS+ | ['[14*]c1noc(C)n1', '[8*]C[8*]', '[5*][NH+]1CCC[C@H]([15*])C1', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*][NH+]1CCC[C@H]([15*])C1', ['4', '5']], ['[8*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[5*][NH+]1CCC[C@H]([15*])C1', ['8', '15']], ['[14*]c1cnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
CN(CCN(C)c1ccccc1)Cc1cncs1 | {
"ESOL (logS)": -7.344761800000001,
"LogP": 2.7113000000000014,
"Molecular Weight": 261.394,
"QED": 0.7967911857797698
} | C14H19N3S | ['[5*]N([5*])C', '[4*]CC[4*]', '[5*]N([5*])C', '[16*]c1ccccc1', '[4*]C[8*]', '[14*]c1cncs1'] | [['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cncs1', ['8', '14']]] |
COC(=O)C1CCN(Cc2cnc(C)s2)CC1 | {
"ESOL (logS)": -4.4640086,
"LogP": 1.8365199999999997,
"Molecular Weight": 254.355,
"QED": 0.7718925369116194
} | C12H18N2O2S | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[14*]c1cnc(C)s1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
CCCC[NH+]1CCCC[C@@H]1CNC(=O)c1ccncc1Cl | {
"ESOL (logS)": -7.015712799999999,
"LogP": 1.7023000000000006,
"Molecular Weight": 310.84900000000005,
"QED": 0.8399736889042719
} | C16H25ClN3O+ | ['[4*]CCCC', '[5*][NH+]1CCCC[C@@H]1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*][NH+]1CCCC[C@@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1Cl', ['6', '16']], ['[4*]C[8*]', '[5*][NH+]1CCCC[C@@H]1[13*]', ['8', '13']]] |
CCCc1cc(C(=O)Nc2ccccc2OC)n(C)n1 | {
"ESOL (logS)": -6.563788200000001,
"LogP": 2.6335000000000006,
"Molecular Weight": 273.336,
"QED": 0.9107502271325588
} | C15H19N3O2 | ['[8*]CCC', '[14*]c1cc([14*])n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([14*])n(C)n1', ['8', '14']]] |
Cc1cc(NC(=O)C(NCc2ccc(C)s2)c2ccccc2)no1 | {
"ESOL (logS)": -8.343103400000002,
"LogP": 3.8225400000000027,
"Molecular Weight": 341.43600000000004,
"QED": 0.7150740969236956
} | C18H19N3O2S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc(C)s1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)Nc1ccc(/N=N\c2ccccc2OC[C@@H](O)CNC(C)C)cc1 | {
"ESOL (logS)": -10.595611600000002,
"LogP": 3.7981000000000016,
"Molecular Weight": 370.4530000000001,
"QED": 0.5851790632418541
} | C20H26N4O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(/N=N\\c2ccccc2[16*])cc1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(/N=N\\c2ccccc2[16*])cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(/N=N\\c2ccccc2[16*])cc1', ['5', '16']]] |
COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc23)cc1 | {
"ESOL (logS)": -7.855630200000002,
"LogP": 5.707540000000004,
"Molecular Weight": 397.4000000000001,
"QED": 0.44467799327436797
} | C22H18F3N3O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])n2nc(C)c([16*])c2n1', '[8*]C(F)(F)F', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n2nc(C)c([16*])c2n1', ['8', '14']], ['[14*]c1cc([14*])n2nc(C)c([16*])c2n1', '[16*]c1ccc(C)cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])n2nc(C)c([16*])c2n1', ['16', '16']]] |
NC(=O)Nc1cccc(NC(=O)c2ccn(-c3ccccc3)n2)c1 | {
"ESOL (logS)": -5.977884,
"LogP": 2.6152000000000006,
"Molecular Weight": 321.34,
"QED": 0.6879971927675544
} | C17H15N5O2 | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
CCOCCCNc1nc(C)nc2sc(C)cc12 | {
"ESOL (logS)": -7.5117516,
"LogP": 3.1466400000000014,
"Molecular Weight": 265.382,
"QED": 0.8150641881155707
} | C13H19N3OS | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1nc(C)nc2sc(C)cc12'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)nc2sc(C)cc12', ['5', '14']]] |
COc1ccccc1C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O | {
"ESOL (logS)": -12.3126866,
"LogP": 2.4143999999999997,
"Molecular Weight": 440.58300000000025,
"QED": 0.3362754571171892
} | C21H28O6S2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[7*]=C[C@@H](O)C[8*]', '[7*]=C[C@H]1[C@H](O)CC(=O)[C@@H]1[15*]', '[11*]S[11*]', '[4*]CCC[4*]', '[11*]S[11*]', '[4*]CC(=O)O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[7*]=C[C@@H](O)C[8*]', '[7*]=C[C@H]1[C@H](O)CC(=O)[C@@H]1[15*]', ['7', '7']], ['[7*]=C[C@@H](O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16'... |
COc1ccc(C(=O)CCC(=O)OC(C)C)cc1C | {
"ESOL (logS)": -7.4932058,
"LogP": 2.918120000000001,
"Molecular Weight": 264.32099999999997,
"QED": 0.585296493446585
} | C15H20O4 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[1*]C(=O)CCC([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)CCC([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
CCc1nc2c(N)cccc2n1CC(=O)OCCOC | {
"ESOL (logS)": -6.4008237999999995,
"LogP": 1.3705,
"Molecular Weight": 277.32399999999996,
"QED": 0.4898736236647546
} | C14H19N3O3 | ['[8*]CC', '[9*]n1c([14*])nc2c(N)cccc21', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2c(N)cccc21', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])nc2c(N)cccc21', ['8', '14']]] |
Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C)n2)ncc1-c1ccnc(C(F)(F)F)c1 | {
"ESOL (logS)": -8.865135400000003,
"LogP": 4.779020000000004,
"Molecular Weight": 458.44400000000013,
"QED": 0.588202763762867
} | C22H21F3N6O2 | ['[14*]c1cc(C)c([16*])cn1', '[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[10*]N1C(=O)OC[C@@H]1C', '[14*]c1cc([16*])ccn1', '[8*]C(F)(F)F'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*][C@H]([8*])C', '[14*]c1cc(C)c([16*])cn1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])ccn1', ['8', '14']], ['[10*]N1C(=O)OC[C@@H]1C', '[14*]c1ccnc([14*])n1', ['10', '14']], ['[14*]c1cc(C)c([16*])cn1', '[14*]c1c... |
Cc1cccc(CC2CCCN(C(=O)Cc3csc(C)n3)C2)n1 | {
"ESOL (logS)": -6.581314000000001,
"LogP": 3.1787400000000012,
"Molecular Weight": 329.46900000000005,
"QED": 0.8653106425133292
} | C18H23N3OS | ['[14*]c1cccc(C)n1', '[8*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[8*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
O=C(O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1 | {
"ESOL (logS)": -6.0278996,
"LogP": 2.9804000000000004,
"Molecular Weight": 292.298,
"QED": 0.7682376642496829
} | C16H12N4O2 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[16*]c1cccnc1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1ccnc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CS(=O)(=O)c1ccc2c(c1)nc(N1CCOCC1)c1nccn12 | {
"ESOL (logS)": -3.6260250000000003,
"LogP": 1.1226,
"Molecular Weight": 332.38500000000005,
"QED": 0.6998906376475901
} | C15H16N4O3S | ['[14*]c1nc2cc(S(C)(=O)=O)ccc2n2ccnc12', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1nc2cc(S(C)(=O)=O)ccc2n2ccnc12', ['5', '14']]] |
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)N1CCCCC1 | {
"ESOL (logS)": -5.888836600000001,
"LogP": 3.2189000000000014,
"Molecular Weight": 322.4080000000002,
"QED": 0.8143718866037029
} | C20H22N2O2 | ['[6*]C([6*])=O', '[16*]c1ccccc1', '[1*]C(=O)C1CCn2c([14*])ccc21', '[5*]N1CCCCC1'] | [['[1*]C(=O)C1CCn2c([14*])ccc21', '[5*]N1CCCCC1', ['1', '5']], ['[6*]C([6*])=O', '[1*]C(=O)C1CCn2c([14*])ccc21', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCCCCNC(=O)c1cn(-c2cccc(Cl)c2)nn1 | {
"ESOL (logS)": -7.5548150000000005,
"LogP": 2.840700000000001,
"Molecular Weight": 292.77000000000004,
"QED": 0.8329462569226315
} | C14H17ClN4O | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
O=C(OCc1cn([C@@H]2CN(C(=O)C3CCCCC3)[C@@H](c3ccccc3)C[C@H]2O)nn1)c1ccccc1 | {
"ESOL (logS)": -9.358575600000002,
"LogP": 4.091000000000004,
"Molecular Weight": 488.5880000000001,
"QED": 0.5250993110328261
} | C28H32N4O4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[5*]N1C[C@@H]([15*])[C@H](O)C[C@@H]1[13*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@H](O)C[C@@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc(... |
CCOC(=O)[C@]1(C[C@@H]2CC(c3cccc(F)c3)=NO2)CCCN(C(=O)CC)C1 | {
"ESOL (logS)": -8.443962000000003,
"LogP": 3.290700000000002,
"Molecular Weight": 390.4550000000003,
"QED": 0.6992587504045503
} | C21H27FN2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])([15*])C1', '[8*]C[8*]', '[13*][C@@H]1CC(c2cccc(F)c2)=NO1', '[1*]C(=O)CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC', '[5*]N1CCCC([15*])([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])([15*])C1', ['6', '15']], ['[8*]C[8*]', '[13*][C@@H]1CC(c2cccc(F)c2)=NO1', ['8', '13']], ['[8*]C[8*]', '[5*]N1CCCC([15*])([15*])C1', ['8', '15'... |
Cc1nc2[nH]ccn2c(=O)c1CCO | {
"ESOL (logS)": -2.0373437999999995,
"LogP": -0.13418000000000013,
"Molecular Weight": 193.20599999999996,
"QED": 0.6973384503300432
} | C9H11N3O2 | ['[16*]c1c(C)nc2[nH]ccn2c1=O', '[8*]CCO'] | [['[8*]CCO', '[16*]c1c(C)nc2[nH]ccn2c1=O', ['8', '16']]] |
CC(C)c1cnc(-c2ccc(NC(=O)NCc3ncn(C)n3)cc2)o1 | {
"ESOL (logS)": -6.958975400000002,
"LogP": 2.9152000000000013,
"Molecular Weight": 340.38700000000006,
"QED": 0.7440054162662915
} | C17H20N6O2 | ['[8*]C(C)C', '[14*]c1cnc([14*])o1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[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*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)C', '[14*]c1cnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccc([16*]... |
Nc1c(-c2ccco2)nc2ccc(C(F)(F)F)cn12 | {
"ESOL (logS)": -3.919741000000001,
"LogP": 3.1953000000000014,
"Molecular Weight": 267.2099999999999,
"QED": 0.7361990981801871
} | C12H8F3N3O | ['[14*]c1nc2ccc([16*])cn2c1N', '[14*]c1ccco1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1nc2ccc([16*])cn2c1N', ['8', '16']], ['[14*]c1nc2ccc([16*])cn2c1N', '[14*]c1ccco1', ['14', '14']]] |
O=C(c1nc2ccccc2nc1O)C(O)c1ccccc1 | {
"ESOL (logS)": -4.7543256,
"LogP": 2.2516999999999996,
"Molecular Weight": 280.283,
"QED": 0.7188675147797908
} | C16H12N2O3 | ['[6*]C(=O)C([8*])O', '[14*]c1nc2ccccc2nc1O', '[16*]c1ccccc1'] | [['[6*]C(=O)C([8*])O', '[14*]c1nc2ccccc2nc1O', ['6', '14']], ['[6*]C(=O)C([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
Nc1c(C(=O)N/N=C2\C(=O)Nc3ccc(Cl)cc32)cnn1-c1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -5.3893699999999995,
"LogP": 0.8414999999999996,
"Molecular Weight": 459.87500000000017,
"QED": 0.4201407342478658
} | C18H14ClN7O4S | ['[9*]n1ncc([16*])c1N', '[6*]C(=O)N/N=C1\\C(=O)Nc2ccc(Cl)cc21', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[6*]C(=O)N/N=C1\\C(=O)Nc2ccc(Cl)cc21', '[9*]n1ncc([16*])c1N', ['6', '16']], ['[9*]n1ncc([16*])c1N', '[16*]c1ccc(S(N)(=O)=O)cc1', ['9', '16']]] |
O=c1c2ccccc2[nH]c(=S)n1-c1cccnc1 | {
"ESOL (logS)": -3.372145100000001,
"LogP": 2.44329,
"Molecular Weight": 255.30200000000002,
"QED": 0.67941442197145
} | C13H9N3OS | ['[9*]n1c(=S)[nH]c2ccccc2c1=O', '[16*]c1cccnc1'] | [['[9*]n1c(=S)[nH]c2ccccc2c1=O', '[16*]c1cccnc1', ['9', '16']]] |
O=C(CN1C(=O)c2ccccc2C1=O)Oc1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -5.5585688,
"LogP": 1.7964000000000002,
"Molecular Weight": 326.264,
"QED": 0.2786653287946742
} | C16H10N2O6 | ['[1*]C(=O)C[8*]', '[10*]N1C(=O)c2ccccc2C1=O', '[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
O=C(COc1coc(CN2CCCc3ccccc32)cc1=O)Nc1ccccc1 | {
"ESOL (logS)": -8.5790848,
"LogP": 3.610100000000002,
"Molecular Weight": 390.4390000000001,
"QED": 0.6961857080569607
} | C23H22N2O4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1cc(=O)c([16*])co1', '[4*]C[8*]', '[5*]N1CCCc2ccccc21', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c([16*])co1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCc2ccccc21', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)c([16*])co1', ['8', '14']]] |
CC(C)(CNC(=O)c1cccc(N2CCCNC2=O)c1)c1ccncc1 | {
"ESOL (logS)": -7.1017226,
"LogP": 2.7089000000000008,
"Molecular Weight": 352.43800000000005,
"QED": 0.8687838589430092
} | C20H24N4O2 | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[10*]N1CCCNC1=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']], ['[10*]N1CCCNC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
Cc1cccc2[nH]cc(CC(=O)Nc3ccc4c(c3)CCC(=O)N4)c12 | {
"ESOL (logS)": -6.028622800000001,
"LogP": 3.5422200000000013,
"Molecular Weight": 333.39100000000013,
"QED": 0.6856707495527882
} | C20H19N3O2 | ['[16*]c1c[nH]c2cccc(C)c12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2cccc(C)c12', ['8', '16']]] |
C=C(C)[C@@H]1CC[C@]2(C)[C@H](C[C@@H](F)C34OC(=O)[C@@]5(CC[C@@H](C)[C@H](C)[C@@H]35)CC[C@]42C)[C@@]1(C)CCC(=O)NCc1ccc(C)cc1 | {
"ESOL (logS)": -13.048307000000005,
"LogP": 8.512420000000006,
"Molecular Weight": 591.8520000000003,
"QED": 0.2665311187589474
} | C38H54FNO3 | ['[15*][C@]1(C)[C@H]2C[C@@H](F)C34OC(=O)[C@@]5(CC[C@@H](C)[C@H](C)[C@@H]35)CC[C@@]4(C)[C@]2(C)CC[C@H]1C(=C)C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[15*][C@]1(C)[C@H]2C[C@@H](F)C34OC(=O)[C@@]5(CC[C@@H](C)[C@H](C)[C@@H]35)CC[C@@]4(C)[C@]2(C)CC[C@H]1C(=C)C', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COc1ccc(C2CCCN2c2ncccn2)cc1 | {
"ESOL (logS)": -5.1598112,
"LogP": 2.8267000000000007,
"Molecular Weight": 255.32100000000003,
"QED": 0.8449746232379558
} | C15H17N3O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCCC1[13*]', '[14*]c1ncccn1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
O=C(NCCc1c[nH]c2ccccc12)/C(=C/c1ccco1)NC(=O)c1ccco1 | {
"ESOL (logS)": -9.1670792,
"LogP": 3.4837000000000016,
"Molecular Weight": 389.4110000000001,
"QED": 0.42135225816558947
} | C22H19N3O4 | ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', '[7*]=Cc1ccco1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1ccco1', ['7', '7']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
O=C(N[C@H]1C[C@H]1c1c(F)cccc1F)c1cccnc1OCC(F)F | {
"ESOL (logS)": -8.285126600000002,
"LogP": 3.289600000000002,
"Molecular Weight": 354.3030000000001,
"QED": 0.8102391888192428
} | C17H14F4N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1c(F)cccc1F', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[15*][C@@H]1C[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1c(F)cccc1F', ['15', '16']]] |
CN(Cc1cc(=O)c2ccccc2[nH]1)Cc1[nH]cc[nH+]1 | {
"ESOL (logS)": -5.026282599999999,
"LogP": 1.3022999999999996,
"Molecular Weight": 269.328,
"QED": 0.7495161100207802
} | C15H17N4O+ | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(=O)c2ccccc2[nH]1', '[4*]C[8*]', '[14*]c1[nH]cc[nH+]1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)c2ccccc2[nH]1', ['8', '14']], ['[4*]C[8*]', '[14*]c1[nH]cc[nH+]1', ['8', '14']]] |
CC(=O)NCC1=CCN(Cc2cc(=O)nc(C)[nH]2)CC1 | {
"ESOL (logS)": -4.335615600000001,
"LogP": 0.34652,
"Molecular Weight": 276.3400000000001,
"QED": 0.7777273150689382
} | C14H20N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC1=CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cc(=O)nc(C)[nH]1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC1=CCN([5*])CC1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[4*]CC1=CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)nc(C)[nH]1', ['8', '14']]] |
Cc1cccc(CC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1 | {
"ESOL (logS)": -7.731955400000003,
"LogP": 4.738540000000003,
"Molecular Weight": 388.4960000000001,
"QED": 0.5290992046318392
} | C22H20N4OS | ['[16*]c1cccc(C)c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1c(C)sc2ncnc(N)c12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1c(C)sc2ncnc(N)c12', ['16', '16']]] |
CC1CCCN(C(=O)c2ccccc2NC(=O)c2cccs2)C1 | {
"ESOL (logS)": -6.271984400000001,
"LogP": 3.8725000000000023,
"Molecular Weight": 328.43700000000007,
"QED": 0.9295456817533061
} | C18H20N2O2S | ['[5*]N1CCCC(C)C1', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1 | {
"ESOL (logS)": -10.644233800000004,
"LogP": 5.547320000000005,
"Molecular Weight": 526.6810000000003,
"QED": 0.3935255651972706
} | C32H38N4O3 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1C(=O)[C@H]([15*])C[C@H]([15*])C[C@@H]1[13*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N[5*]', '[10*]N1C(=O)[C@H]([15*])C[C@H]([15*])C[C@@H]1[13*]', ['5', '15']], ['[1*]C(=O)C[... |
CCCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(=O)n(C)n1 | {
"ESOL (logS)": -6.2006496,
"LogP": 1.4725,
"Molecular Weight": 343.38300000000004,
"QED": 0.8219351623987969
} | C18H21N3O4 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*][C@@H]1COc2ccccc2O1', '[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', ['6', '14']], ['[4*]C[8*]', '[13*][C@@H]1COc2ccccc2O1', ['8', '13']]] |
Cc1nc(CN(C)C(=O)NC(C)C2CCCO2)cs1 | {
"ESOL (logS)": -5.588126,
"LogP": 2.1604200000000002,
"Molecular Weight": 283.39699999999993,
"QED": 0.9210129357255552
} | C13H21N3O2S | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[13*]C1CCCO1'] | [['[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*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CC(=O)N1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 | {
"ESOL (logS)": -4.706817400000002,
"LogP": 2.2471000000000005,
"Molecular Weight": 349.8620000000002,
"QED": 0.8221773125354582
} | C18H24ClN3O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cc1ccc(CNC(=O)c2cc(-c3ccc(C)s3)n[nH]2)o1 | {
"ESOL (logS)": -6.337665400000001,
"LogP": 3.2780400000000007,
"Molecular Weight": 301.37100000000004,
"QED": 0.776577954963096
} | C15H15N3O2S | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1ccc(C)s1', ['14', '14']]] |
Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C)cncc2[nH]1)C(F)(F)F | {
"ESOL (logS)": -9.287585000000004,
"LogP": 5.522640000000004,
"Molecular Weight": 408.439,
"QED": 0.5461401194464561
} | C22H24F4N2O | ['[16*]c1cc(F)ccc1C', '[8*]CC(O)(CC([8*])(C)C)C(F)(F)F', '[14*]c1cc2c(C)cncc2[nH]1'] | [['[8*]CC(O)(CC([8*])(C)C)C(F)(F)F', '[14*]c1cc2c(C)cncc2[nH]1', ['8', '14']], ['[8*]CC(O)(CC([8*])(C)C)C(F)(F)F', '[16*]c1cc(F)ccc1C', ['8', '16']]] |
Cc1cc(CNc2cnn(CC(N)=O)c2)c(C)s1 | {
"ESOL (logS)": -5.762064,
"LogP": 1.6588399999999996,
"Molecular Weight": 264.354,
"QED": 0.8622556928620264
} | C12H16N4OS | ['[16*]c1cc(C)sc1C', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(N)=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(N)=O', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cc(C)sc1C', ['8', '16']]] |
COCCC(=O)N1CCCC2(CCN(Cc3cccc(F)c3)C2=O)C1 | {
"ESOL (logS)": -6.890270600000001,
"LogP": 2.2033000000000005,
"Molecular Weight": 348.41800000000006,
"QED": 0.8196855582127068
} | C19H25FN2O3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N1CCCC2(CCN([10*])C2=O)C1', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCCC2(CCN([10*])C2=O)C1', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[8*]C[8*]', '[5*]N1CCCC2(CCN([10*])C2=O)C1', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cl.O=C(O)CCc1ccc(Cc2cccnc2)cc1 | {
"ESOL (logS)": -7.024238200000001,
"LogP": 3.1114000000000015,
"Molecular Weight": 277.75100000000003,
"QED": 0.9134962271177279
} | C15H16ClNO2 | ['Cl', '[8*]CCC(=O)O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[8*]CCC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
c1cnc(-n2cncn2)c(CNc2nccc(C3CCCC3)n2)c1 | {
"ESOL (logS)": -6.719465600000001,
"LogP": 2.7220000000000013,
"Molecular Weight": 321.38800000000015,
"QED": 0.7779256983884361
} | C17H19N7 | ['[14*]c1ncccc1[16*]', '[9*]n1cncn1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[15*]C1CCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[9*]n1cncn1', '[14*]c1ncccc1[16*]', ['9', '14']], ['[14*]c1ccnc([14*])n1', '[15*]C1CCCC1', ['14', '15']]] |
O=C(c1ccc(F)cc1)N1CCc2onc(COCC3CC3)c2C1 | {
"ESOL (logS)": -7.175669800000001,
"LogP": 2.9388000000000014,
"Molecular Weight": 330.3590000000001,
"QED": 0.8456978638313806
} | C18H19FN2O3 | ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N1CCc2onc([14*])c2C1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2onc([14*])c2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCc2onc([14*])c2C1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(SC)cc1 | {
"ESOL (logS)": -5.941284400000001,
"LogP": 2.599500000000001,
"Molecular Weight": 306.38700000000006,
"QED": 0.6626095423294082
} | C15H18N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[16*]c1ccc([16*])cc1', '[11*]SC'] | [['[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
Cn1c2ccc(Br)cc2c2nnc(SCCNc3ccnc4cc(Cl)ccc34)nc21 | {
"ESOL (logS)": -9.692339000000004,
"LogP": 5.684800000000003,
"Molecular Weight": 499.8250000000002,
"QED": 0.2476113515397156
} | C21H16BrClN6S | ['[14*]c1nnc2c3cc(Br)ccc3n(C)c2n1', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc2c3cc(Br)ccc3n(C)c2n1', ['11', '14']]] |
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