smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccccc1-n1cnc(C(=O)NCC(C)C)n1 | {
"ESOL (logS)": -5.3073726,
"LogP": 1.96152,
"Molecular Weight": 258.325,
"QED": 0.9116113145313773
} | C14H18N4O | ['[16*]c1ccccc1C', '[9*]n1cnc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])n1', ['6', '14']], ['[9*]n1cnc([14*])n1', '[16*]c1ccccc1C', ['9', '16']]] |
NC(=O)C1CCCN1C(=O)C1CC1c1ccccc1C(F)(F)F | {
"ESOL (logS)": -5.3248476,
"LogP": 2.2851999999999997,
"Molecular Weight": 326.31800000000004,
"QED": 0.9261192183230634
} | C16H17F3N2O2 | ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1[16*]', ['15', '16']]] |
Cc1ccc(CC2CCCN(C(=O)c3cn4cccnc4n3)C2)cc1 | {
"ESOL (logS)": -5.842973200000001,
"LogP": 3.132620000000002,
"Molecular Weight": 334.4230000000001,
"QED": 0.739280171395052
} | C20H22N4O | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1cn2cccnc2n1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cn2cccnc2n1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COc1ccccc1-c1cc(-c2ccc3c(c2)OCO3)[nH]c(=N)c1C#N | {
"ESOL (logS)": -5.9046241,
"LogP": 3.437150000000001,
"Molecular Weight": 345.358,
"QED": 0.7605933918837823
} | C20H15N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1cc([16*])c(C#N)c(=N)[nH]1', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[14*]c1cc([16*])c(C#N)c(=N)[nH]1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']], ['[16*]c1ccccc1[16*]', '[14*]c1cc([16*])c(C#N)c(=N)[nH]1', ['16', '16']]] |
CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12 | {
"ESOL (logS)": -24.216774200000003,
"LogP": 6.198600000000008,
"Molecular Weight": 575.7510000000002,
"QED": 0.049359096064231237
} | C30H49N5O6 | ['[7*]=CCCCCCCCCCCCCC', '[4*][C@@H](CO)[C@@H](O)C=[7*]', '[5*]N[5*]', '[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c2nonc12'] | [['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CO)[C@@H](O)C=[7*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c2nonc12', ['5', '16']], ['[7*]=CCCCCCCCCCCCCC', '[4*][C@@H](CO)[C@@H](O)C=[7*]', ['7', '7']]] |
O=C(Cn1cnc2ccsc2c1=O)Nc1c(F)cccc1F | {
"ESOL (logS)": -5.1522966,
"LogP": 2.3749000000000002,
"Molecular Weight": 321.308,
"QED": 0.8053768776889708
} | C14H9F2N3O2S | ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccsc2c1=O', '[5*]N[5*]', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccsc2c1=O', ['8', '9']]] |
NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CCCNC1 | {
"ESOL (logS)": -6.110824000000001,
"LogP": 2.5266,
"Molecular Weight": 362.4300000000002,
"QED": 0.6728586895980049
} | C17H19FN4O2S | ['[1*]C(N)=O', '[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CCCNC1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CCCNC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([14*])s1', ['6', '16']], ['[14*]c1cc([16*])c([14*])s1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC(=O)N(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -5.3802038,
"LogP": 2.7368200000000016,
"Molecular Weight": 289.356,
"QED": 0.8726946570460823
} | C15H15NO3S | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CS(=O)(=O)CCC(=O)/C=C/c1ccccc1 | {
"ESOL (logS)": -5.8927776000000005,
"LogP": 1.7036000000000002,
"Molecular Weight": 238.30800000000005,
"QED": 0.733616480775872
} | C12H14O3S | ['[7*]=CC(=O)CCS(C)(=O)=O', '[7*]=Cc1ccccc1'] | [['[7*]=CC(=O)CCS(C)(=O)=O', '[7*]=Cc1ccccc1', ['7', '7']]] |
CCCCCCCCCCCCC1(C)SC(O)=C(C)C1=O | {
"ESOL (logS)": -13.535362800000005,
"LogP": 6.161500000000006,
"Molecular Weight": 312.51900000000006,
"QED": 0.46402611993717824
} | C18H32O2S | ['[8*]CCCCCCCCCCCC', '[13*]C1(C)SC(O)=C(C)C1=O'] | [['[8*]CCCCCCCCCCCC', '[13*]C1(C)SC(O)=C(C)C1=O', ['8', '13']]] |
COc1ccc(-c2nc(N)n(C(=O)c3ccccn3)n2)cc1 | {
"ESOL (logS)": -4.383094399999999,
"LogP": 1.6194,
"Molecular Weight": 295.302,
"QED": 0.7884221372927879
} | C15H13N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)n1nc([14*])nc1N', '[14*]c1ccccn1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)n1nc([14*])nc1N', '[14*]c1ccccn1', ['6', '14']], ['[6*]C(=O)n1nc([14*])nc1N', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COC(=O)c1ccc(CN(C)C(=O)C2CCCO2)cc1 | {
"ESOL (logS)": -5.270061999999999,
"LogP": 1.6105999999999998,
"Molecular Weight": 277.31999999999994,
"QED": 0.7846024081733683
} | C15H19NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
c1ccc2oc(-c3cnc(N4CCCC4)nc3)nc2c1 | {
"ESOL (logS)": -4.4586348000000005,
"LogP": 2.8850000000000007,
"Molecular Weight": 266.3039999999999,
"QED": 0.713513474205849
} | C15H14N4O | ['[14*]c1nc2ccccc2o1', '[14*]c1ncc([16*])cn1', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[14*]c1nc2ccccc2o1', '[14*]c1ncc([16*])cn1', ['14', '16']]] |
COc1ccccc1NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C | {
"ESOL (logS)": -7.893564800000001,
"LogP": 1.9750999999999996,
"Molecular Weight": 488.5890000000003,
"QED": 0.6374851927485976
} | C24H36N6O5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[10*]N1C[C@@H](C)[C@@H]([13*])OCc2cnnn2CCCC1=O', '[8*][C@@H](C)CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*][C@@H](C)CO', '[10*]N1C[C@@H](C)[C@@H]([13*])OCc2cnnn2CCCC1=O', ['8', '10']], ['[4... |
CCCn1cnc2c(Nc3ccc(C)cc3)nc(NCCO)nc21 | {
"ESOL (logS)": -8.0799924,
"LogP": 2.6925200000000005,
"Molecular Weight": 326.4040000000001,
"QED": 0.6185761434694079
} | C17H22N6O | ['[8*]CCC', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[16*]c1ccc(C)cc1', '[5*]N[5*]', '[4*]CCO'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[8*]CCC', '[9*]n1cnc2c([14*])nc([14*])nc21', ['8', '9']]] |
Cc1cc(C(=O)Nc2cccc(COCC(F)(F)C(F)F)c2)no1 | {
"ESOL (logS)": -9.1378976,
"LogP": 3.6523200000000022,
"Molecular Weight": 346.28,
"QED": 0.7774632948060464
} | C15H14F4N2O3 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[4*]CC(F)(F)C(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)C(F)F', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(=O)C(C)CSc1nnc(-c2ccoc2C)n1-c1ccccc1 | {
"ESOL (logS)": -8.617242800000003,
"LogP": 4.1529200000000035,
"Molecular Weight": 341.43600000000004,
"QED": 0.6302811240794655
} | C18H19N3O2S | ['[4*]CC(C)C(C)=O', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1ccoc1C', '[16*]c1ccccc1'] | [['[4*]CC(C)C(C)=O', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccoc1C', ['14', '16']]] |
O=C1C2C3C4C1C1C2[C@H](OCc2ccccc2)C3C1[C@H]4OCc1ccccc1 | {
"ESOL (logS)": -8.737333800000002,
"LogP": 3.723900000000003,
"Molecular Weight": 372.4640000000001,
"QED": 0.7752215853265451
} | C25H24O3 | ['[15*][C@H]1C2C3C(=O)C4C2C2C1C3C4[C@@H]2[15*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1C2C3C(=O)C4C2C2C1C3C4[C@@H]2[15*]', ['3', '15']], ['[3*]O[3*]', '[15*][C@H]1C2C3C(=O)C4C2C2C1C3C4[C@@H]2[15*]', ['3', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']... |
N#CC(NS(=O)(=O)c1cccs1)c1ccc(F)cc1 | {
"ESOL (logS)": -5.838497,
"LogP": 2.4303800000000004,
"Molecular Weight": 296.348,
"QED": 0.9416759117767162
} | C12H9FN2O2S2 | ['[4*]C([8*])C#N', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', '[16*]c1ccc(F)cc1'] | [['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[4*]C([8*])C#N', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COCC1OC(N2C(=O)NC(=O)[C@@H]3C=C4CCCCC4=C[C@@H]32)C(OC)C1OC | {
"ESOL (logS)": -6.370963400000001,
"LogP": 1.3646999999999996,
"Molecular Weight": 392.45200000000017,
"QED": 0.7604857701789673
} | C20H28N2O6 | ['[3*]OC', '[4*]C[8*]', '[13*]C1OC([13*])C([15*])C1[15*]', '[10*]N1C(=O)NC(=O)[C@@H]2C=C3CCCCC3=C[C@@H]21', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[13*]C1OC([13*])C([15*])C1[15*]', ['3', '15']], ['[3*]OC', '[13*]C1OC([13*])C([15*])C1[15*]', ['3', '15']], ['[4*]C[8*]', '[13*]C1OC([13*])C([15*])C1[15*]', ['8', '13']], ['[10*]N1C(=O)NC(=O)[C@@H]2C=C3CCCCC3=C[C@@H]21', '[13*]C1OC([13*])C([15*])C1[15*]', ['10', '13']]] |
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](CC(COC(=O)c3cc(F)nc(F)c3)C[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 | {
"ESOL (logS)": -13.601632600000006,
"LogP": 7.4140000000000095,
"Molecular Weight": 747.8730000000002,
"QED": 0.15791269297200639
} | C40H55F2NO10 | ['[13*][C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', '[4*]CC(C[8*])C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(F)nc(F)c1', '[13*][C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(C[8*])C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(F)nc(F)c1', ['6', '16']], ['[4*]CC(C[8*])C[8*]', '[13*][C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', ['8', '13']], ['[4*]CC(C[8*])C[8*]', '[13*][C@H]1O[C@@H]2O[C@@]3(C)CC[C@... |
Cc1cccc(CNC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1 | {
"ESOL (logS)": -4.4983516,
"LogP": 1.45482,
"Molecular Weight": 309.32500000000005,
"QED": 0.6391325038484822
} | C17H15N3O3 | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]c(=O)c(=O)[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]c(=O)c(=O)[nH]c2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CC(C)(C)OC(=O)N1CCCC(n2cc(C(N)=O)nn2)C1 | {
"ESOL (logS)": -3.2869966,
"LogP": 0.949,
"Molecular Weight": 295.343,
"QED": 0.8744585496808516
} | C13H21N5O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[9*]n1cc([14*])nn1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[6*]C(N)=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[9*]n1cc([14*])nn1', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
Fc1ccc(CNc2cnn(CC(F)F)c2)cc1C(F)(F)F | {
"ESOL (logS)": -7.748554,
"LogP": 3.9182000000000015,
"Molecular Weight": 323.23999999999995,
"QED": 0.8454406030691058
} | C13H11F6N3 | ['[16*]c1ccc(F)c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(F)F', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(F)F', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
O=C(NCCC(=O)N1CCN(c2ccccc2)CC1)C1CC=CCC1 | {
"ESOL (logS)": -6.777635000000002,
"LogP": 2.1978,
"Molecular Weight": 341.4550000000002,
"QED": 0.8355626349100472
} | C20H27N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']]] |
O=C(CN1C(=O)CSc2ccccc21)Nc1cn[nH]c1 | {
"ESOL (logS)": -4.3885314,
"LogP": 1.4870999999999996,
"Molecular Weight": 288.332,
"QED": 0.8966167400115119
} | C13H12N4O2S | ['[1*]C(=O)CN1C(=O)CSc2ccccc21', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C(=O)CN1C(=O)CSc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']]] |
CC(C)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 | {
"ESOL (logS)": -10.589688200000003,
"LogP": 3.268500000000002,
"Molecular Weight": 500.08600000000035,
"QED": 0.5567093696932615
} | C22H30ClN3O4S2 | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O'] | [['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1'... |
Cn1nccc1C(=O)Nc1nc(-c2ccccc2)cs1 | {
"ESOL (logS)": -5.188349800000001,
"LogP": 2.7959000000000014,
"Molecular Weight": 284.344,
"QED": 0.8042073313334023
} | C14H12N4OS | ['[14*]c1ccnn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccnn1C', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(NC(=O)NCCCc2c(C)noc2C)c(Cl)c1 | {
"ESOL (logS)": -8.3142796,
"LogP": 3.707740000000002,
"Molecular Weight": 337.807,
"QED": 0.7877385682460601
} | C16H20ClN3O3 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[4*]CCC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1csc(NC(=O)CN(C)c2ncnc3[nH]cnc23)n1 | {
"ESOL (logS)": -4.8381898,
"LogP": 1.1927199999999998,
"Molecular Weight": 303.35100000000006,
"QED": 0.7508239556521036
} | C12H13N7OS | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[14*]c1ncnc2[nH]cnc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[5*]N([5*])C', '[14*]c1ncnc2[nH]cnc12', ['5', '14']]] |
CNC(=O)C1CCC(NC(=O)c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -5.119646400000001,
"LogP": 2.3746,
"Molecular Weight": 294.7820000000001,
"QED": 0.8990477609692827
} | C15H19ClN2O2 | ['[5*]NC', '[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
Cc1ccc(SCCNC(=O)CSc2n[nH]c(N)n2)cc1 | {
"ESOL (logS)": -7.499801,
"LogP": 1.6959199999999999,
"Molecular Weight": 323.44700000000006,
"QED": 0.5299185101472842
} | C13H17N5OS2 | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1n[nH]c(N)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1n[nH]c(N)n1', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
Cc1ccc(CN2C(=O)CC[C@H]2C(=O)O[C@@H](C)Cn2cccn2)cc1 | {
"ESOL (logS)": -7.5248327999999995,
"LogP": 2.31442,
"Molecular Weight": 341.411,
"QED": 0.7565326338961849
} | C19H23N3O3 | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[10*]N1C(=O)CC[C@H]1[13*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*][C@@H](C)C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@@H](C)C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[10*]N1C(=O)CC[C@H]1[13*]', ['6', '13']], ['[4*][C@@H](C)C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[10*]N1C(=O)CC[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Clc1cc2nc(CCC3CCCCC3)[nH]c2cc1Cl | {
"ESOL (logS)": -7.161857800000002,
"LogP": 5.382600000000004,
"Molecular Weight": 297.2289999999999,
"QED": 0.8088512619731416
} | C15H18Cl2N2 | ['[14*]c1nc2cc(Cl)c(Cl)cc2[nH]1', '[8*]CC[8*]', '[15*]C1CCCCC1'] | [['[8*]CC[8*]', '[14*]c1nc2cc(Cl)c(Cl)cc2[nH]1', ['8', '14']], ['[8*]CC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CC(C)Oc1ccc(CNC(=O)C2CCCC2)cc1 | {
"ESOL (logS)": -7.028989000000001,
"LogP": 3.2802000000000024,
"Molecular Weight": 261.36499999999995,
"QED": 0.8830045835612507
} | C16H23NO2 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Oc1cc(O)n2nccc2n1 | {
"ESOL (logS)": -0.40348999999999985,
"LogP": 0.1404999999999998,
"Molecular Weight": 151.125,
"QED": 0.5614476236058255
} | C6H5N3O2 | ['Oc1cc(O)n2nccc2n1'] | [] |
NC1=N[C@@]2(c3cc(NC(=O)c4cnc(CF)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CS1 | {
"ESOL (logS)": -7.139355400000002,
"LogP": 3.1716000000000024,
"Molecular Weight": 473.4270000000001,
"QED": 0.6618086098909823
} | C19H16F5N5O2S | ['[13*][C@H]1OC[C@]2([15*])N=C(N)SC[C@H]12', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])cn1', '[8*]CF', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])cn1', ['6', '14']], ['[8*]C(F)(F)F', '[13*][C@H]1OC[C@]2([15*])N=C(N)SC[C@H]12', ['8', '13']], ['[8*]CF', '[14*]c1cnc([14*])cn1', ['8', '14']], ['[13*][C@H]1OC[C@]2([15*])N=C(N)SC[C@H]... |
Fc1ccc2c(c1)CC/C2=C\c1cccc2cnccc12 | {
"ESOL (logS)": -5.283262200000003,
"LogP": 4.860700000000004,
"Molecular Weight": 275.326,
"QED": 0.6176843651807405
} | C19H14FN | ['[7*]=C1CCc2cc(F)ccc21', '[7*]=Cc1cccc2cnccc12'] | [['[7*]=C1CCc2cc(F)ccc21', '[7*]=Cc1cccc2cnccc12', ['7', '7']]] |
CCOc1ccccc1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -10.028575,
"LogP": 2.1961199999999996,
"Molecular Weight": 420.4870000000001,
"QED": 0.6242027690127501
} | C20H24N2O6S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5... |
CC/C(C=O)=C\c1ccc2c(c1)CCCN2C | {
"ESOL (logS)": -5.2784216,
"LogP": 3.061300000000002,
"Molecular Weight": 229.32299999999992,
"QED": 0.5862115217211289
} | C15H19NO | ['[7*]=C(C=O)CC', '[7*]=Cc1ccc2c(c1)CCCN2C'] | [['[7*]=C(C=O)CC', '[7*]=Cc1ccc2c(c1)CCCN2C', ['7', '7']]] |
O=C(CN1CCN(c2ccccn2)CC1)NC1CCCC1 | {
"ESOL (logS)": -5.053361000000001,
"LogP": 1.2623999999999997,
"Molecular Weight": 288.3950000000001,
"QED": 0.9060631760205151
} | C16H24N4O | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
Cc1cc(C)n2nc(C(=O)NCC3CN4CCCCC4CO3)nc2n1 | {
"ESOL (logS)": -4.1236690000000005,
"LogP": 0.7242399999999998,
"Molecular Weight": 344.4190000000001,
"QED": 0.8833384608665793
} | C17H24N6O2 | ['[14*]c1nc2nc(C)cc(C)n2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCCC2CO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2nc(C)cc(C)n2n1', ['6', '14']], ['[4*]C[8*]', '[13*]C1CN2CCCCC2CO1', ['8', '13']]] |
CCOc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)NCC2 | {
"ESOL (logS)": -6.320857600000001,
"LogP": 3.015200000000001,
"Molecular Weight": 325.3680000000001,
"QED": 0.8082402651281269
} | C18H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)NCC2'] | [['[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*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)NCC2', ['5', '16']]] |
CC(C)Cc1nnc(NC(=O)N2CCc3cc(F)ccc3C2)s1 | {
"ESOL (logS)": -5.9869210000000015,
"LogP": 3.465900000000002,
"Molecular Weight": 334.42,
"QED": 0.9349259690020666
} | C16H19FN4OS | ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2cc(F)ccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2cc(F)ccc2C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CCN(CC(O)c1ccc(C)cc1)S(=O)(=O)c1cnn(C)c1 | {
"ESOL (logS)": -6.8170052,
"LogP": 1.47272,
"Molecular Weight": 323.418,
"QED": 0.8733746768584518
} | C15H21N3O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC([8*])O', '[16*]c1ccc(C)cc1', '[12*]S(=O)(=O)c1cnn(C)c1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[4*]CC([8*])O', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1noc(C)c1CN(C)C(=O)Nc1cccc(Cl)c1F | {
"ESOL (logS)": -6.089952000000002,
"LogP": 3.7478400000000027,
"Molecular Weight": 311.744,
"QED": 0.9388661183840682
} | C14H15ClFN3O2 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1F'] | [['[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*]c1cccc(Cl)c1F', ['5', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CC(=O)N1CCN(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)CC1 | {
"ESOL (logS)": -5.079864600000001,
"LogP": 1.2975,
"Molecular Weight": 408.4580000000002,
"QED": 0.7754853463508679
} | C22H24N4O4 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])(C)C1=O', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])(C)C1=O', ['8', '10']], ['[10*]N1C(=O)NC([13*])(C)C1=O', '[16*]c1ccc2ccccc2c1', ['13', '16']]] |
COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1 | {
"ESOL (logS)": -12.186788800000004,
"LogP": 4.9947000000000035,
"Molecular Weight": 473.5690000000003,
"QED": 0.45716356810045006
} | C29H31NO5 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C(C[8*])C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCC1', '[16*]c1ccccc1'] | [['[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']], ['[4*]C(C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[4*]C(C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['... |
C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\CCc1cccc(Cl)c1 | {
"ESOL (logS)": -19.186758400000006,
"LogP": 7.273600000000009,
"Molecular Weight": 546.1920000000002,
"QED": 0.15025728783832173
} | C32H48ClNO4 | ['[7*]=CC=C', '[4*][C@H]([C@@H](C)[C@H](O)[C@@H](C)CC(=[7*])C)[C@@H](C)C=[7*]', '[3*]O[3*]', '[1*]C(N)=O', '[7*]=C[C@H](C)C(O)[C@@H](C)C=[7*]', '[7*]=CCC[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@H]([C@@H](C)[C@H](O)[C@@H](C)CC(=[7*])C)[C@@H](C)C=[7*]', ['3', '4']], ['[7*]=CC=C', '[4*][C@H]([C@@H](C)[C@H](O)[C@@H](C)CC(=[7*])C)[C@@H](C)C=[7*]', ['7', '7']], ['[4*][C@H]([C@@H](C)[C@H](O)[C@@H](C)CC(=[7*])C)[C@@H](C)C=[7*]', '[7*]=C[C@H](C)C(O)[C@@H]... |
O=C1C=C[C@H]([C@H]2c3cccc([N+](=O)[O-])c3C=CN2C(=O)OCc2ccccc2)O1 | {
"ESOL (logS)": -7.193253400000002,
"LogP": 3.7406000000000024,
"Molecular Weight": 392.36700000000013,
"QED": 0.44648458712744865
} | C21H16N2O6 | ['[5*]N1C=Cc2c(cccc2[N+](=O)[O-])[C@@H]1[C@H]1C=CC(=O)O1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1C=Cc2c(cccc2[N+](=O)[O-])[C@@H]1[C@H]1C=CC(=O)O1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1c(-c2ccc(Cl)cc2)oc2ccc(C(=O)O)cc2c1=O | {
"ESOL (logS)": -6.187208600000001,
"LogP": 3.8202000000000016,
"Molecular Weight": 330.72300000000007,
"QED": 0.789588476154943
} | C17H11ClO5 | ['[3*]OC', '[14*]c1oc2ccc([16*])cc2c(=O)c1[16*]', '[16*]c1ccc(Cl)cc1', '[6*]C(=O)O'] | [['[3*]OC', '[14*]c1oc2ccc([16*])cc2c(=O)c1[16*]', ['3', '16']], ['[6*]C(=O)O', '[14*]c1oc2ccc([16*])cc2c(=O)c1[16*]', ['6', '16']], ['[14*]c1oc2ccc([16*])cc2c(=O)c1[16*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCNC(=O)N1CCC(Oc2ccc(C)cc2)CC1 | {
"ESOL (logS)": -5.1062522,
"LogP": 2.5677200000000013,
"Molecular Weight": 262.353,
"QED": 0.9092953600073916
} | C15H22N2O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']]] |
CCCn1nnnc1COc1cccc(NC(=O)C2CC2)c1 | {
"ESOL (logS)": -7.693048,
"LogP": 2.0105999999999997,
"Molecular Weight": 301.3500000000001,
"QED": 0.8456443229388716
} | C15H19N5O2 | ['[8*]CCC', '[9*]n1nnnc1[14*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]CCC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', ... |
CCC(C)C(NC(=O)C1CC1c1ccccc1Cl)C(N)=O | {
"ESOL (logS)": -7.4802268,
"LogP": 2.4596999999999998,
"Molecular Weight": 308.809,
"QED": 0.84704006073566
} | C16H21ClN2O2 | ['[4*]C(C(N)=O)C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(N)=O)C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1Cl', ['15', '16']]] |
Cc1ccc(C)c(NC(=O)CCNC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1 | {
"ESOL (logS)": -6.588975600000001,
"LogP": 2.6226400000000005,
"Molecular Weight": 408.5020000000002,
"QED": 0.8158083963361727
} | C23H28N4O3 | ['[16*]c1cc(C)ccc1C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']]] |
CC(C)N(C)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 | {
"ESOL (logS)": -6.0887732,
"LogP": 2.3416000000000006,
"Molecular Weight": 324.44600000000014,
"QED": 0.8539991968076548
} | C16H24N2O3S | ['[4*]C(C)C', '[5*]N([5*])C', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
Cn1ccnc1C(O)(CCNc1ncccc1C#N)C(F)(F)F | {
"ESOL (logS)": -6.2503172,
"LogP": 1.9388799999999997,
"Molecular Weight": 325.294,
"QED": 0.8771401527281771
} | C14H14F3N5O | ['[14*]c1nccn1C', '[4*]CCC([8*])(O)C(F)(F)F', '[5*]N[5*]', '[14*]c1ncccc1C#N'] | [['[4*]CCC([8*])(O)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C#N', ['5', '14']], ['[4*]CCC([8*])(O)C(F)(F)F', '[14*]c1nccn1C', ['8', '14']]] |
N#CCCN(Cc1ccco1)S(=O)(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -8.287696400000002,
"LogP": 3.1466800000000017,
"Molecular Weight": 369.24,
"QED": 0.7841297253433949
} | C14H13BrN2O3S | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[12*]S(=O)(=O)c1ccc(Br)cc1'] | [['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1ccc(OC)c(C(C#N)Cc2cccc(C#N)c2)c1 | {
"ESOL (logS)": -7.246472400000001,
"LogP": 3.425360000000002,
"Molecular Weight": 292.33799999999997,
"QED": 0.84647580315661
} | C18H16N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[8*]CC([8*])C#N', '[16*]c1cccc(C#N)c1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC([8*])C#N', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]CC([8*])C#N', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccco1 | {
"ESOL (logS)": -2.435695600000001,
"LogP": -2.1481999999999983,
"Molecular Weight": 287.26800000000003,
"QED": 0.4263175662994479
} | C12H17NO7 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']]] |
COC(=O)NCC(=O)NC1(c2ccccc2)CCCC1 | {
"ESOL (logS)": -5.3979862,
"LogP": 1.9281,
"Molecular Weight": 276.33600000000007,
"QED": 0.8826500028416416
} | C15H20N2O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCC1', '[16*]c1ccccc1', ['15', '16']]] |
O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -7.5298546,
"LogP": 4.812800000000001,
"Molecular Weight": 457.0630000000001,
"QED": 0.5887855174201536
} | C17H8BrCl2NO5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(=O)c2cc(Br)cc([16*])c2o1', '[6*]C(=O)O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(=O)c2cc(Br)cc([16*])c2o1', ['5', '16']], ['[6*]C(=O)O', '[14*]c1cc(=O)c2cc(Br)cc([16*])c2o1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']]] |
COc1ccc(NC(=O)c2ccc(CSc3nnc(CC(C)C)n3Cc3ccccc3)cc2)cc1 | {
"ESOL (logS)": -13.624377200000005,
"LogP": 6.078100000000005,
"Molecular Weight": 486.64100000000025,
"QED": 0.27526558935847617
} | C28H30N4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[8*]CC(C)C', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]CC(C)C', '[9*]n... |
CC(C)=CCc1cc([C@H]2Oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3C(=O)[C@@H]2O)ccc1O | {
"ESOL (logS)": -11.198478400000006,
"LogP": 6.006800000000008,
"Molecular Weight": 492.61200000000025,
"QED": 0.35289521534042134
} | C30H36O6 | ['[7*]=C(C)C', '[7*]=CC[8*]', '[16*]c1ccc(O)c([16*])c1', '[13*][C@H]1Oc2c([16*])c(O)c([16*])c(O)c2C(=O)[C@@H]1O', '[7*]=CC[8*]', '[7*]=C(C)C', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[7*]=C(C)C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[7*]=CC[8*]', '[13*][C@H]1Oc2c([16*])c(O)c([16*])c(O)c2C(=O)[C@@H]1O', ['8', '16']], ['[7*]=CC[8*]', '[13*][C@H]1Oc2c([16*])c(O)c([... |
CCn1c(C)nc2cc(C#N)cc(Br)c21 | {
"ESOL (logS)": -3.9088252000000008,
"LogP": 2.998800000000002,
"Molecular Weight": 264.126,
"QED": 0.7940104239369425
} | C11H10BrN3 | ['[8*]CC', '[9*]n1c(C)nc2cc(C#N)cc(Br)c21'] | [['[8*]CC', '[9*]n1c(C)nc2cc(C#N)cc(Br)c21', ['8', '9']]] |
CCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc(F)cc3)c(=O)[nH]c12 | {
"ESOL (logS)": -10.2186518,
"LogP": 3.7847000000000017,
"Molecular Weight": 398.4340000000001,
"QED": 0.5660514933947838
} | C22H23FN2O4 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)[nH]c2c1[16*]', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)[nH]c2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc2cc([16*])c(=O)[nH]c2c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cc([16*])c(=O)[nH]c2c1[16*]',... |
COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2nonc2C#N)c1 | {
"ESOL (logS)": -8.038430000000002,
"LogP": 2.9413800000000014,
"Molecular Weight": 424.4130000000002,
"QED": 0.547132708860468
} | C21H20N4O6 | ['[3*]OC', '[1*]C(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1[15*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nonc1C#N'] | [['[1*]C(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1[15*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nonc1C#N', ['8', '14']], ['[1*]C(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1[15*]', '[16*]c1cccc([16*])c1', ['15', '16']]] |
CNC(=O)c1ccc(Cl)c(NC(=O)Cn2cnnn2)c1 | {
"ESOL (logS)": -4.3037764,
"LogP": 0.3247999999999996,
"Molecular Weight": 294.702,
"QED": 0.8455931822718002
} | C11H11ClN6O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', ['8', '9']]] |
Cc1cccc(Cl)c1NC(=O)Cn1nnc2c(cnn2C)c1=O | {
"ESOL (logS)": -4.3041338,
"LogP": 1.1255199999999992,
"Molecular Weight": 332.7510000000001,
"QED": 0.7753534323138556
} | C14H13ClN6O2 | ['[16*]c1c(C)cccc1Cl', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc2c(cnn2C)c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nnc2c(cnn2C)c1=O', ['8', '9']]] |
CCn1cc(C(=O)NC2CC2c2cccc(Cl)c2)cn1 | {
"ESOL (logS)": -6.123198200000001,
"LogP": 2.8423000000000007,
"Molecular Weight": 289.766,
"QED": 0.9406585947013679
} | C15H16ClN3O | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1[15*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[15*]C1CC1[15*]', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
CCCCOc1ccc(S(=O)(=O)N(C)C)cc1 | {
"ESOL (logS)": -7.010555,
"LogP": 2.1158,
"Molecular Weight": 257.35499999999996,
"QED": 0.7332988794090204
} | C12H19NO3S | ['[4*]CCCC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
COC(=O)[C@H](C)NP(=O)(OCCCNC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)Oc1ccc(Cl)cc1 | {
"ESOL (logS)": -17.719257400000004,
"LogP": 6.794000000000005,
"Molecular Weight": 628.8770000000001,
"QED": 0.10154232023347402
} | C27H29Cl3N3O6P | ['[3*]OC', '[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc... |
O=S(=O)(NCC(O)CN1CCOCC1)c1ccccc1 | {
"ESOL (logS)": -5.4648959999999995,
"LogP": -0.3419999999999992,
"Molecular Weight": 300.37999999999994,
"QED": 0.7511853101416474
} | C13H20N2O4S | ['[12*]S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[5*]N1CCOCC1'] | [['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CC=C)C(=O)OC)ccc2ccccc12.Cl | {
"ESOL (logS)": -19.553361200000005,
"LogP": 5.873100000000004,
"Molecular Weight": 660.2110000000004,
"QED": 0.07343096194882665
} | C37H42ClN3O6 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', '[16*]c1ccc2ccccc2c1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC=C', '[3*]OC', 'Cl'] | [['[1*]C(=O)[C@H]([4*])CC=C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2... |
N#Cc1ccc(CN2CCc3ccccc3C2C(N)=O)cc1 | {
"ESOL (logS)": -4.952472200000001,
"LogP": 2.1429800000000006,
"Molecular Weight": 291.35400000000004,
"QED": 0.941556761784556
} | C18H17N3O | ['[16*]c1ccc(C#N)cc1', '[4*]C[8*]', '[5*]N1CCc2ccccc2C1C(N)=O'] | [['[4*]C[8*]', '[5*]N1CCc2ccccc2C1C(N)=O', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
CCN(CC)C(=O)CNc1ccc(N(C)C(C)=O)cc1 | {
"ESOL (logS)": -6.9639296,
"LogP": 1.9496,
"Molecular Weight": 277.368,
"QED": 0.8644024124037921
} | C15H23N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ... |
N#Cc1cc2ccc(Br)cc2cc1C#N | {
"ESOL (logS)": -3.4097238000000005,
"LogP": 3.3456600000000014,
"Molecular Weight": 257.09,
"QED": 0.7260738538624891
} | C12H5BrN2 | ['N#Cc1cc2ccc(Br)cc2cc1C#N'] | [] |
CN(C(=O)CN(c1ccccc1F)S(C)(=O)=O)c1ccccc1 | {
"ESOL (logS)": -6.848066600000001,
"LogP": 2.2547000000000006,
"Molecular Weight": 336.38800000000003,
"QED": 0.8414106478788531
} | C16H17FN2O3S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[16*]c1ccccc1F', '[12*]S(C)(=O)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1F', ['5', '16']]] |
O=C1CC(CCc2ccccc2)Oc2cc(O)ccc21 | {
"ESOL (logS)": -5.575578400000001,
"LogP": 3.3588000000000022,
"Molecular Weight": 268.312,
"QED": 0.9280772245556242
} | C17H16O3 | ['[13*]C1CC(=O)c2ccc(O)cc2O1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[13*]C1CC(=O)c2ccc(O)cc2O1', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(/C=C/C(=O)OC[C@@H](C)CN(C)CCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC | {
"ESOL (logS)": -19.997569800000004,
"LogP": 4.889800000000005,
"Molecular Weight": 603.7090000000003,
"QED": 0.12432235736831279
} | C32H45NO10 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]CC(C)C[4*]', '[5*]N([5*])C', '[4*]CCCCC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(C)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCC[4*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[... |
C=C(C)Cn1c(CCNC(=O)c2ccccn2)nc2ccccc21 | {
"ESOL (logS)": -7.813792200000001,
"LogP": 2.9799000000000015,
"Molecular Weight": 320.3960000000001,
"QED": 0.7103731167124513
} | C19H20N4O | ['[8*]CC(=C)C', '[9*]n1c([14*])nc2ccccc21', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[8*]CC(=C)C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
O=C(CCCN1CCOC1=O)Nc1nnc(C(F)(F)F)s1 | {
"ESOL (logS)": -6.177074800000001,
"LogP": 1.7278000000000002,
"Molecular Weight": 324.284,
"QED": 0.8914462030080134
} | C10H11F3N4O3S | ['[1*]C(=O)CCC[8*]', '[10*]N1CCOC1=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C(=O)CCC[8*]', '[10*]N1CCOC1=O', ['8', '10']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COC(=O)NCC(=O)Nc1cc(OC)c(OC)cc1Br | {
"ESOL (logS)": -6.339727,
"LogP": 1.7607999999999997,
"Molecular Weight": 347.16499999999996,
"QED": 0.8478257018869122
} | C12H15BrN2O5 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc([16*])c(Br)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16... |
CCCn1nnnc1COc1cc(Cl)ccc1Cl | {
"ESOL (logS)": -6.860737,
"LogP": 2.9689000000000014,
"Molecular Weight": 287.15,
"QED": 0.8479763869784794
} | C11H12Cl2N4O | ['[8*]CCC', '[9*]n1nnnc1[14*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)ccc1Cl', ['3', '16']], ['[8*]CCC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']]] |
C[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3c(Cl)cccc3Cl)CN2C1=O | {
"ESOL (logS)": -3.9614258,
"LogP": 1.211,
"Molecular Weight": 356.20900000000006,
"QED": 0.8362939884941386
} | C15H15Cl2N3O3 | ['[15*][C@H]1C[C@H]2C(=O)N[C@H](C)C(=O)N2C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1C[C@H]2C(=O)N[C@H](C)C(=O)N2C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', ['6', '16']]] |
CC(C)CCc1cc(C(N)=S)ccn1 | {
"ESOL (logS)": -5.3454180000000004,
"LogP": 2.3044000000000002,
"Molecular Weight": 208.32999999999998,
"QED": 0.7716729951767131
} | C11H16N2S | ['[8*]CCC(C)C', '[14*]c1cc(C(N)=S)ccn1'] | [['[8*]CCC(C)C', '[14*]c1cc(C(N)=S)ccn1', ['8', '14']]] |
CCOc1ncnc2c1CCN(C(=O)C1CCCO1)CC2 | {
"ESOL (logS)": -4.1547212,
"LogP": 0.9814999999999998,
"Molecular Weight": 291.35100000000006,
"QED": 0.8304381119186074
} | C15H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[5*]N1CCc2ncnc([14*])c2CC1', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ncnc([14*])c2CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCc2ncnc([14*])c2CC1', ['3', '14']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -7.879570800000003,
"LogP": 2.987000000000002,
"Molecular Weight": 460.2840000000003,
"QED": 0.4201434516257561
} | C20H18BrN3O5 | ['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1ccc(Br)cc1', '[5*]N1CCOCC1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1ccc(Br)cc1', ['7', '7']]] |
N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](Cc3nnc(C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F | {
"ESOL (logS)": -6.828374600000001,
"LogP": 2.62,
"Molecular Weight": 447.38300000000015,
"QED": 0.5776975999653889
} | C19H19F6N5O | ['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N1CC[C@@H]2[C@@H](Cc3nnc([14*])n32)C1', '[8*]C(F)(F)F', '[16*]c1cc(F)c(F)cc1F'] | [['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N1CC[C@@H]2[C@@H](Cc3nnc([14*])n32)C1', ['1', '5']], ['[8*]C(F)(F)F', '[5*]N1CC[C@@H]2[C@@H](Cc3nnc([14*])n32)C1', ['8', '14']], ['[1*]C(=O)C[C@H](N)C[8*]', '[16*]c1cc(F)c(F)cc1F', ['8', '16']]] |
CCN1CC(C(=O)NC2C3CCOC3C2(C)C)CC1=O | {
"ESOL (logS)": -4.0285166,
"LogP": 0.7844999999999993,
"Molecular Weight": 280.368,
"QED": 0.8310825675981525
} | C15H24N2O3 | ['[8*]CC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1C2CCOC2C1(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1C2CCOC2C1(C)C', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
Cc1ccc(Sc2ncccc2C(=O)NC2CC2)cc1C | {
"ESOL (logS)": -6.743507400000002,
"LogP": 3.7418400000000016,
"Molecular Weight": 298.4110000000001,
"QED": 0.9346100454011024
} | C17H18N2OS | ['[16*]c1ccc(C)c(C)c1', '[11*]S[11*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[14*]c1ncccc1[16*]', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc(C)c(C)c1', ['11', '16']]] |
O=C(CSc1nc2ccccc2o1)N/N=C/c1ccc(OCc2ccccc2)cc1O | {
"ESOL (logS)": -10.597155800000003,
"LogP": 4.354800000000004,
"Molecular Weight": 433.4890000000002,
"QED": 0.24353625694229333
} | C23H19N3O4S | ['[4*]CC(=O)N/N=C/c1ccc([16*])cc1O', '[11*]S[11*]', '[14*]c1nc2ccccc2o1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)N/N=C/c1ccc([16*])cc1O', ['3', '16']], ['[4*]CC(=O)N/N=C/c1ccc([16*])cc1O', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2o1', ['11', '14']]] |
CC1(C)COc2cc(Cl)c(N)c(Cl)c2NC1=O | {
"ESOL (logS)": -3.063438,
"LogP": 2.9326999999999996,
"Molecular Weight": 275.13500000000005,
"QED": 0.7153343304153799
} | C11H12Cl2N2O2 | ['CC1(C)COc2cc(Cl)c(N)c(Cl)c2NC1=O'] | [] |
COCCN1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1 | {
"ESOL (logS)": -8.794939400000002,
"LogP": 3.0103000000000018,
"Molecular Weight": 377.4920000000002,
"QED": 0.6831280443282541
} | C22H27N5O | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
O=C(NCC(=O)N1CCCCC1)Nc1ccccn1 | {
"ESOL (logS)": -4.122168599999998,
"LogP": 1.2155999999999991,
"Molecular Weight": 262.313,
"QED": 0.8596326087524404
} | C13H18N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']]] |
COC(=O)c1ccc(/C=C/c2c(-c3ccc(OC)cc3)sc3ccccc23)cc1 | {
"ESOL (logS)": -9.875450800000003,
"LogP": 6.5339000000000045,
"Molecular Weight": 400.4990000000001,
"QED": 0.3571403161167866
} | C25H20O3S | ['[3*]OC', '[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1c([14*])sc2ccccc12', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1c([14*])sc2ccccc12', ['7', '7']], ['[7*]=Cc1c([14*])sc2ccccc12', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(C)c2c(c1)/C(=N/NC(=S)Nc1ccc(F)cc1)CCC2 | {
"ESOL (logS)": -5.9888312000000035,
"LogP": 4.469540000000003,
"Molecular Weight": 341.45500000000015,
"QED": 0.6249338636185104
} | C19H20FN3S | ['[5*]NC(=S)N/N=C1\\CCCc2c(C)cc(C)cc21', '[16*]c1ccc(F)cc1'] | [['[5*]NC(=S)N/N=C1\\CCCc2c(C)cc(C)cc21', '[16*]c1ccc(F)cc1', ['5', '16']]] |
O=C(Nc1cccc(F)c1)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 | {
"ESOL (logS)": -5.9559888,
"LogP": 2.0256999999999996,
"Molecular Weight": 356.4190000000001,
"QED": 0.8955800659118752
} | C16H21FN2O4S | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*][C@H]1CCCO1', '[15*][C@@H]1CCS(=O)(=O)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CCS(=O)(=O)C1', ['5', '15']], ['[4*]C[8*]', '[13*][C@H]1CCCO1', ['8', '13']]] |
CCOc1ccc(C(C)NC(=O)c2cc(Cl)ccc2OC)cc1OCC | {
"ESOL (logS)": -10.694091600000002,
"LogP": 4.637000000000003,
"Molecular Weight": 377.86800000000017,
"QED": 0.727815783180583
} | C20H24ClNO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['... |
CCCC1CN(C(=O)c2ccc(C(=O)OC)cc2)CCO1 | {
"ESOL (logS)": -5.6743604,
"LogP": 2.1143,
"Molecular Weight": 291.3470000000001,
"QED": 0.7973288006780961
} | C16H21NO4 | ['[8*]CCC', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CCC', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
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