smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(NCCO)c2c(=O)n1Cc1ccnc(C)c1.Cl | {
"ESOL (logS)": -12.098166600000003,
"LogP": 3.453620000000002,
"Molecular Weight": 571.0300000000003,
"QED": 0.2729484354404839
} | C28H31ClN4O7 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c2ccnc([14*])c2c1=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[5*]N[5*]', '[4*]CCO', '[8*]C[8*]', '[16*]c1ccnc(C)c1', 'Cl'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])c([16*])c2ccnc([14*])c... |
CCOC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12 | {
"ESOL (logS)": -6.028595400000001,
"LogP": 3.6021000000000027,
"Molecular Weight": 327.302,
"QED": 0.6805679382117316
} | C16H16F3NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[13*]C1Nc2ccc([16*])cc2C2C=CCC12', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC(F)(F)F', '[13*]C1Nc2ccc([16*])cc2C2C=CCC12', ['3', '16']], ['[1*]C([6*])=O', '[13*]C1Nc2ccc([16*])cc2C2C=CCC12', ['6', '13']]] |
Cc1cccc(NC(=O)NCC(=O)NCC2CC2C)c1 | {
"ESOL (logS)": -6.107075999999999,
"LogP": 1.8887199999999997,
"Molecular Weight": 275.352,
"QED": 0.7676926531266185
} | C15H21N3O2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1C', ['8', '15']]] |
CN(c1ccc(NS(C)(=O)=O)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 | {
"ESOL (logS)": -6.2551928,
"LogP": 1.4394999999999996,
"Molecular Weight": 387.4690000000001,
"QED": 0.6819938092475765
} | C17H21N7O2S | ['[5*]N([5*])C', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[5*]N1CC[C@@H]([15*])C1', '[14*]c1ncnc2[nH]ccc12'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N1CC[C@@H]([15*])C1', '[14*]c1ncnc2[nH]ccc12', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[5*]N([5*])C', '[5*]N1CC[C@@H]([15*])C1', ['5', '15']]] |
Cn1cc(C(=O)CC2CCCN2S(=O)(=O)c2c[nH]cn2)cn1 | {
"ESOL (logS)": -5.4416026,
"LogP": 0.5692999999999999,
"Molecular Weight": 323.378,
"QED": 0.8106920011694178
} | C13H17N5O3S | ['[16*]c1cnn(C)c1', '[6*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1c[nH]cn1'] | [['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1c[nH]cn1', ['5', '12']], ['[6*]C(=O)C[8*]', '[16*]c1cnn(C)c1', ['6', '16']], ['[6*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
CC(C)(C)c1csc(NC(=O)C2CCC2)n1 | {
"ESOL (logS)": -4.5367032,
"LogP": 3.1792000000000007,
"Molecular Weight": 238.35599999999997,
"QED": 0.8594675429747589
} | C12H18N2OS | ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']]] |
N#Cc1ccccc1CSc1nc(-c2cccnc2)n[nH]1 | {
"ESOL (logS)": -6.1321294,
"LogP": 3.030680000000001,
"Molecular Weight": 293.35499999999996,
"QED": 0.7479722114735379
} | C15H11N5S | ['[16*]c1ccccc1C#N', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CC(C)c1cccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)c1 | {
"ESOL (logS)": -9.2335926,
"LogP": 2.5327,
"Molecular Weight": 377.41800000000006,
"QED": 0.5403188299280016
} | C18H19NO6S | ['[8*]C(C)C', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[4*][C@H](C=O)C(=O)O'] | [['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['3', '16']], ['[4*][C@H](C=O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1nc(CNC(=O)Cc2c(F)cccc2Cl)c(C)s1 | {
"ESOL (logS)": -6.624485600000002,
"LogP": 3.411340000000002,
"Molecular Weight": 312.797,
"QED": 0.9397284495746001
} | C14H14ClFN2OS | ['[14*]c1nc(C)sc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
Cc1c(C(=O)Cn2cc(N)cn2)c2ccccc2n1C | {
"ESOL (logS)": -4.6810256,
"LogP": 2.14832,
"Molecular Weight": 268.32,
"QED": 0.7400848795473729
} | C15H16N4O | ['[16*]c1c(C)n(C)c2ccccc12', '[6*]C(=O)C[8*]', '[9*]n1cc(N)cn1'] | [['[6*]C(=O)C[8*]', '[16*]c1c(C)n(C)c2ccccc12', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cc(N)cn1', ['8', '9']]] |
Cc1ccc2c(c1)C(C(=O)NC1CCCCCC1)CNC2 | {
"ESOL (logS)": -4.734914400000001,
"LogP": 3.0208200000000014,
"Molecular Weight": 286.419,
"QED": 0.8205833872211138
} | C18H26N2O | ['[1*]C(=O)C1CNCc2ccc(C)cc21', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C(=O)C1CNCc2ccc(C)cc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']]] |
Nc1ccccc1NC(=O)c1cc2ccccc2o1 | {
"ESOL (logS)": -4.6124916,
"LogP": 3.2673000000000014,
"Molecular Weight": 252.273,
"QED": 0.6876321089275977
} | C15H12N2O2 | ['[16*]c1ccccc1N', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']]] |
CCSc1nsc(NCC(=O)c2ccccc2)n1 | {
"ESOL (logS)": -7.405505,
"LogP": 2.9449000000000005,
"Molecular Weight": 279.39,
"QED": 0.6505796939755621
} | C12H13N3OS2 | ['[4*]CC', '[11*]S[11*]', '[14*]c1nsc([14*])n1', '[5*]N[5*]', '[4*]CC([6*])=O', '[16*]c1ccccc1'] | [['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nsc([14*])n1', ['5', '14']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nsc([14*])n1', ['11', '14']]] |
COc1ccc2c(=O)c3c(OC)cc(OC)c(-c4ccc(C(F)(F)F)cc4)c3oc2c1OC | {
"ESOL (logS)": -9.568336800000003,
"LogP": 5.666400000000004,
"Molecular Weight": 460.4040000000001,
"QED": 0.35790970894460605
} | C24H19F3O6 | ['[3*]OC', '[16*]c1ccc2c(=O)c3c([16*])cc([16*])c([16*])c3oc2c1[16*]', '[3*]OC', '[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c(=O)c3c([16*])cc([16*])c([16*])c3oc2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(=O)c3c([16*])cc([16*])c([16*])c3oc2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(=O)c3c([16*])cc([16*])c([16*])c3oc2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(=O)c3c([16*])cc([16*])c([16*])c3oc2c1[16*]... |
O=C(Nc1nc(-c2ccc(OC(F)(F)F)cc2)cs1)c1ccc(Nc2ccncn2)cc1 | {
"ESOL (logS)": -9.983707400000002,
"LogP": 5.494600000000003,
"Molecular Weight": 457.43700000000007,
"QED": 0.397815791120553
} | C21H14F3N5O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccncn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1csc([1... |
CN[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 | {
"ESOL (logS)": -4.899665000000001,
"LogP": 1.7525,
"Molecular Weight": 354.4500000000002,
"QED": 0.8660232924006674
} | C21H26N2O3 | ['[5*]NC', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3([15*])[C@H]1C5', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3([15*])[C@H]1C5', ['4', '5']], ['[5*]NC', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3([15*])[C@H]1C5', ['5', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(=O)N1NC(c2ccccc2)CC1c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.430787800000002,
"LogP": 3.8792000000000026,
"Molecular Weight": 300.789,
"QED": 0.9126401548064654
} | C17H17ClN2O | ['[13*]C1CC([13*])N(C(C)=O)N1', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1'] | [['[13*]C1CC([13*])N(C(C)=O)N1', '[16*]c1ccccc1', ['13', '16']], ['[13*]C1CC([13*])N(C(C)=O)N1', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
Cc1ccc(F)c(C(=O)NC(C)(C)CNC(=O)OC(C)(C)C)c1 | {
"ESOL (logS)": -6.476603800000001,
"LogP": 3.167220000000002,
"Molecular Weight": 324.3960000000001,
"QED": 0.8937363068204133
} | C17H25FN2O3 | ['[16*]c1cc(C)ccc1F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1F', ['6', '16']... |
COc1ccc(-c2nc(CNC(=O)Cc3ccccc3F)n[nH]2)cc1 | {
"ESOL (logS)": -7.555548599999999,
"LogP": 2.4783,
"Molecular Weight": 340.358,
"QED": 0.7223819529910764
} | C18H17FN4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1n[nH]c([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COCCNCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F | {
"ESOL (logS)": -7.351967199999999,
"LogP": 2.3676000000000004,
"Molecular Weight": 329.416,
"QED": 0.7868308192973151
} | C15H21F2N3OS | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc([16*])c(F)cc1F', '[13*][C@]1(C)CCSC(N)=N1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])c(F)cc1F', ['8', '16']], ['[13*][C@]1(C)CCSC(N)=N1', '[16*]c1cc([16*])c(F)cc1F', ['13', '16']]] |
NNC(=O)c1c[nH]cc1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -3.6724968,
"LogP": 1.9385999999999997,
"Molecular Weight": 235.674,
"QED": 0.42295606783649975
} | C11H10ClN3O | ['[6*]C(=O)NN', '[16*]c1c[nH]cc1[16*]', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)NN', '[16*]c1c[nH]cc1[16*]', ['6', '16']], ['[16*]c1c[nH]cc1[16*]', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
Cc1c(C(C)NC(=O)N2CC(C)OC(C)C2)cnn1C | {
"ESOL (logS)": -3.7415479999999994,
"LogP": 1.6083199999999997,
"Molecular Weight": 280.372,
"QED": 0.8950484025384686
} | C14H24N4O2 | ['[16*]c1cnn(C)c1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1cnn(C)c1C', ['8', '16']]] |
OCc1nnn(-c2ccc(O)cc2)c1C=Cc1ccccc1 | {
"ESOL (logS)": -5.8170492,
"LogP": 2.6356,
"Molecular Weight": 293.326,
"QED": 0.7754597151163345
} | C17H15N3O2 | ['[8*]CO', '[7*]=Cc1c([14*])nnn1[9*]', '[16*]c1ccc(O)cc1', '[7*]=Cc1ccccc1'] | [['[7*]=Cc1c([14*])nnn1[9*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*]CO', '[7*]=Cc1c([14*])nnn1[9*]', ['8', '14']], ['[7*]=Cc1c([14*])nnn1[9*]', '[16*]c1ccc(O)cc1', ['9', '16']]] |
O=C(c1ccc(OC2CCN(Cc3ccccc3O)CC2)cc1)N1CCCCC1 | {
"ESOL (logS)": -8.214864000000002,
"LogP": 4.061700000000004,
"Molecular Weight": 394.51500000000027,
"QED": 0.8308861536561359
} | C24H30N2O3 | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
Cc1ccc(C(O)CNC(=O)CCCc2ccccc2)o1 | {
"ESOL (logS)": -8.210753400000002,
"LogP": 2.7605200000000014,
"Molecular Weight": 287.359,
"QED": 0.8228011166443593
} | C17H21NO3 | ['[14*]c1ccc(C)o1', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[14*]c1ccc(C)o1', ['8', '14']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccc(Cl)cc4)C3)c2cc1OC | {
"ESOL (logS)": -10.510599400000004,
"LogP": 5.7160000000000055,
"Molecular Weight": 487.98700000000025,
"QED": 0.3768164927887568
} | C28H26ClN3O3 | ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[4*]C[8*]', '[5*]N1CCc2c([16*])cccc2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCc2c([16*])cccc2C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCc2c([16*])cccc2C1', ['6... |
N#Cc1cccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 | {
"ESOL (logS)": -8.742202800000003,
"LogP": 2.2299799999999994,
"Molecular Weight": 469.5670000000004,
"QED": 0.638992683437451
} | C23H27N5O4S | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCOCC1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16... |
CC(=O)Nc1cccc(CNC(=O)c2ccc3ccccc3c2O)c1 | {
"ESOL (logS)": -6.640419000000001,
"LogP": 3.4338000000000015,
"Molecular Weight": 334.37500000000006,
"QED": 0.683794621346622
} | C20H18N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1O', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COCCN(Cc1cccc(OCCO)c1)Cc1ccccc1F | {
"ESOL (logS)": -10.7697006,
"LogP": 2.8454000000000015,
"Molecular Weight": 333.40299999999996,
"QED": 0.7259201368707803
} | C19H24FNO3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CCO', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ... |
O=C(CN1CCc2ccccc2C1)NCc1ccccc1Cl | {
"ESOL (logS)": -6.452994200000001,
"LogP": 3.014500000000001,
"Molecular Weight": 314.81600000000003,
"QED": 0.940603025605787
} | C18H19ClN2O | ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc2C1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
COc1cc(OC)c(-c2cc(N)c(C)s2)cc1OC | {
"ESOL (logS)": -6.234895800000001,
"LogP": 3.331520000000001,
"Molecular Weight": 279.36100000000005,
"QED": 0.9323392575374202
} | C14H17NO3S | ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[14*]c1cc(N)c(C)s1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[14*]c1cc(N)c(C)s1', '[16*]c1cc([16*])c([16*])cc1[16*]', ['14', '16']]] |
O=C(N/N=C/c1c(O)ccc2ccccc12)c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -6.444002800000002,
"LogP": 3.217500000000002,
"Molecular Weight": 335.3190000000001,
"QED": 0.4336678318353147
} | C18H13N3O4 | ['[6*]C(=O)N/N=C/c1c(O)ccc2ccccc12', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[6*]C(=O)N/N=C/c1c(O)ccc2ccccc12', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']]] |
COc1ccc(-n2nc(C3CCN(C(=O)C4CC4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 | {
"ESOL (logS)": -8.770294600000001,
"LogP": 3.291900000000002,
"Molecular Weight": 485.5480000000002,
"QED": 0.44921864688670604
} | C26H27N7O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])cc1[14*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2cccnc12'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cnn2cccnc12', ['6', '16']], ['[9*]n1nc([14*])... |
O=c1cc(C2NCCc3cc4ccccc4cc32)cc[nH]1 | {
"ESOL (logS)": -3.7701178000000004,
"LogP": 2.7632000000000003,
"Molecular Weight": 276.339,
"QED": 0.7175819997899222
} | C18H16N2O | ['O=c1cc(C2NCCc3cc4ccccc4cc32)cc[nH]1'] | [] |
CCc1nc(CCN2CCOCC2)sc1C(C)=O | {
"ESOL (logS)": -5.9971324,
"LogP": 1.7828,
"Molecular Weight": 268.38199999999995,
"QED": 0.7635248087195701
} | C13H20N2O2S | ['[8*]CC', '[14*]c1nc([14*])c([14*])s1', '[4*]CC[8*]', '[5*]N1CCOCC1', '[6*]C(C)=O'] | [['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(C)=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[8*]CC', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1nc([14*])c([14*])s1', ['8', '14']]] |
O=C(N/N=C/c1cccnc1)/C(=C\c1cccs1)NC(=O)c1ccccc1 | {
"ESOL (logS)": -8.0824432,
"LogP": 3.064300000000001,
"Molecular Weight": 376.44100000000003,
"QED": 0.39396180531936276
} | C20H16N4O2S | ['[5*]NC(=[7*])C(=O)N/N=C/c1cccnc1', '[7*]=Cc1cccs1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC(=[7*])C(=O)N/N=C/c1cccnc1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[5*]NC(=[7*])C(=O)N/N=C/c1cccnc1', '[7*]=Cc1cccs1', ['7', '7']]] |
O=C(c1ccc(Cl)cc1Cl)N1CCCC(C(F)(F)F)C1 | {
"ESOL (logS)": -5.3130760000000015,
"LogP": 4.407900000000002,
"Molecular Weight": 326.145,
"QED": 0.7486091981281687
} | C13H12Cl2F3NO | ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', '[5*]N1CCCC([15*])C1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']], ['[8*]C(F)(F)F', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
COCCn1cc(NC(=O)NC2CCN(S(C)(=O)=O)CC2)cn1 | {
"ESOL (logS)": -5.9408850000000015,
"LogP": 0.07500000000000151,
"Molecular Weight": 345.4250000000001,
"QED": 0.7591964634566365
} | C13H23N5O4S | ['[3*]OC', '[4*]CC[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[9*]n1cc([16*])cn1'... |
Cc1ccc2c(c1)C(=O)C(=O)N2C | {
"ESOL (logS)": -1.5212549999999996,
"LogP": 1.1541199999999998,
"Molecular Weight": 175.18699999999998,
"QED": 0.5545894581565798
} | C10H9NO2 | ['Cc1ccc2c(c1)C(=O)C(=O)N2C'] | [] |
Cc1cc(=O)[nH]c2nnc(SCC(=O)c3ccc(F)cc3)n12 | {
"ESOL (logS)": -5.4709402,
"LogP": 1.8401199999999998,
"Molecular Weight": 318.333,
"QED": 0.5863181716322545
} | C14H11FN4O2S | ['[14*]c1nnc2[nH]c(=O)cc(C)n12', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(F)cc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc2[nH]c(=O)cc(C)n12', ['11', '14']]] |
Cc1nc(C)c(-c2nc(C)c3sc4cc(OCc5ccc6ccccc6n5)ccc4n23)s1 | {
"ESOL (logS)": -9.405620000000004,
"LogP": 6.724960000000006,
"Molecular Weight": 456.5960000000001,
"QED": 0.29524139266675964
} | C25H20N4OS2 | ['[14*]c1sc(C)nc1C', '[14*]c1nc(C)c2sc3cc([16*])ccc3n12', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc2ccccc2n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(C)c2sc3cc([16*])ccc3n12', ['3', '16']], ['[4*]C[8*]', '[14*]c1ccc2ccccc2n1', ['8', '14']], ['[14*]c1sc(C)nc1C', '[14*]c1nc(C)c2sc3cc([16*])ccc3n12', ['14', '14']]] |
Cc1nnc(CNC(=O)C(C)Nc2c(C)cccc2C)o1 | {
"ESOL (logS)": -6.196122000000001,
"LogP": 2.1116599999999996,
"Molecular Weight": 288.35100000000006,
"QED": 0.8805087946755629
} | C15H20N4O2 | ['[14*]c1nnc(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc(C)o1', ['8', '14']]] |
CCOc1ccc(C(=O)c2ccc(C)cc2)cc1OCC | {
"ESOL (logS)": -8.379755600000001,
"LogP": 4.023420000000003,
"Molecular Weight": 284.355,
"QED": 0.7514267024174411
} | C18H20O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[6*]C([6*])=O', '[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC'] | [['[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*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CC1(C)C(C(=O)NNc2cccc3ncccc23)C1(C)C | {
"ESOL (logS)": -5.6037880000000015,
"LogP": 3.360100000000002,
"Molecular Weight": 283.37500000000006,
"QED": 0.8492500252747534
} | C17H21N3O | ['[15*]C1C(C)(C)C1(C)C', '[6*]C(=O)NNc1cccc2ncccc12'] | [['[6*]C(=O)NNc1cccc2ncccc12', '[15*]C1C(C)(C)C1(C)C', ['6', '15']]] |
CC(C)Oc1cncc(C(=O)[C@H](C#N)c2nc(-c3ccccc3)cs2)c1 | {
"ESOL (logS)": -8.961239800000001,
"LogP": 4.482380000000004,
"Molecular Weight": 363.442,
"QED": 0.6034979071731652
} | C20H17N3O2S | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1cncc([16*])c1', '[6*]C(=O)[C@@H]([8*])C#N', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1', ['3', '16']], ['[6*]C(=O)[C@@H]([8*])C#N', '[16*]c1cncc([16*])c1', ['6', '16']], ['[6*]C(=O)[C@@H]([8*])C#N', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(C(C)C)cc1C(=O)CN1CCOC(C)C1 | {
"ESOL (logS)": -6.797484200000001,
"LogP": 2.7220000000000013,
"Molecular Weight": 291.391,
"QED": 0.781972239432667
} | C17H25NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)C', '[4*]CC([6*])=O', '[5*]N1CCOC(C)C1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N1CCOC(C)C1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(c1ccccc1)C1CCN(C(=O)c2ccc3ccccc3n2)CC1 | {
"ESOL (logS)": -6.498403800000001,
"LogP": 3.9699000000000026,
"Molecular Weight": 344.41400000000004,
"QED": 0.6756425701489887
} | C22H20N2O2 | ['[6*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']], ['[6*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1ccc(S(=O)(=O)NCCN(C)Cc2cc(C#N)cs2)cc1 | {
"ESOL (logS)": -8.2640372,
"LogP": 2.3385,
"Molecular Weight": 349.481,
"QED": 0.8325699356880932
} | C16H19N3O2S2 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(C#N)cs1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]C[8*]', '[14*]c1cc(C#N)cs1', ['8', '14']]] |
O=C(COc1ccccc1F)NCC(c1ccco1)N1CCCC1 | {
"ESOL (logS)": -8.483729,
"LogP": 2.750800000000001,
"Molecular Weight": 332.37500000000017,
"QED": 0.846994187308681
} | C18H21FN2O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1ccco1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]CC([4*])[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(=O)c1ccc(N2CCN(C(=O)c3cc(C(F)(F)F)ccc3N3CCOCC3)CC2)c(F)c1 | {
"ESOL (logS)": -7.865781800000003,
"LogP": 3.8461000000000034,
"Molecular Weight": 479.4740000000003,
"QED": 0.49283097558423494
} | C24H25F4N3O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(F)c1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16... |
COc1cc(Br)c(CNc2cc(C)ccc2C)cc1OC | {
"ESOL (logS)": -8.405588400000003,
"LogP": 4.695240000000004,
"Molecular Weight": 350.2560000000001,
"QED": 0.8482691080585564
} | C17H20BrNO2 | ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cc(C)ccc1C', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])c(Br)cc1[16*]', ['8', '16']]] |
Cc1ccc(-n2cc(CN3CCC(O)(c4ccccn4)CC3)c(-c3ccc(F)cc3)n2)cc1 | {
"ESOL (logS)": -8.952950200000004,
"LogP": 4.865420000000005,
"Molecular Weight": 442.5380000000002,
"QED": 0.47938369799543046
} | C27H27FN4O | ['[16*]c1ccc(C)cc1', '[9*]n1cc([16*])c([14*])n1', '[4*]C[8*]', '[5*]N1CCC([15*])(O)CC1', '[14*]c1ccccn1', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(C)cc1', ['9', '16']], ['[14*]c1ccccn1', '[5*]N1CCC([15*])(O)CC1', ['14', '15']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](CO)OC(OCCCCCSCCC[Si](CCCSCCCCCOC4O[C@@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H](O)[C@@H]4O)(CCCSCCCCCOC4O[C@@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)... | {
"ESOL (logS)": -92.28616519999979,
"LogP": -22.213600000000106,
"Molecular Weight": 4331.085999999977,
"QED": 0.019858037931959928
} | C176H318N6O96S6Si3 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@H]1O', '[8*]CO', '[3*]O[3*]', '[13*]C1O[C@@H]([13*])[C@H]([15*])[C@@H](O)[C@@H]1O', '[8*]CO', '[3*]O[3*]', '[4*]CCCCC[4*]', '[11*]S[11*]', '[4*]CCC[Si](CCC[4*])(CCC[4*])CCC[... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCC[4*]'... |
CCCCNC(=O)c1cc(-c2ccncc2)nc2ccccc12 | {
"ESOL (logS)": -7.580183200000002,
"LogP": 3.8267000000000024,
"Molecular Weight": 305.38100000000003,
"QED": 0.7289103302510217
} | C19H19N3O | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccncc1', ['14', '16']]] |
COc1nc2ccc(Br)cc2cc1C#N | {
"ESOL (logS)": -3.8260582000000003,
"LogP": 2.877580000000001,
"Molecular Weight": 263.09399999999994,
"QED": 0.7941968755343232
} | C11H7BrN2O | ['[3*]OC', '[14*]c1nc2ccc(Br)cc2cc1C#N'] | [['[3*]OC', '[14*]c1nc2ccc(Br)cc2cc1C#N', ['3', '14']]] |
CCCCC(NC(N)=O)C(=O)Nc1ccccn1 | {
"ESOL (logS)": -6.221608399999999,
"LogP": 1.2471999999999996,
"Molecular Weight": 250.30200000000002,
"QED": 0.7082928695809294
} | C12H18N4O2 | ['[1*]C(=O)C([4*])CCCC', '[5*]N[5*]', '[1*]C(N)=O', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']]] |
COc1ccc(C(O)C(C)NC(=O)C2CCCOC2)cc1 | {
"ESOL (logS)": -6.0085876,
"LogP": 1.6598999999999997,
"Molecular Weight": 293.363,
"QED": 0.866165364032989
} | C16H23NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C(C)C([8*])O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCOC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCOC1', ['6', '15']], ['[4*]C(C)C([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
N#CCc1ccc(NC(=O)CCn2ccccc2=O)cc1 | {
"ESOL (logS)": -6.178356399999999,
"LogP": 1.9431799999999997,
"Molecular Weight": 281.31499999999994,
"QED": 0.9097023560536441
} | C16H15N3O2 | ['[8*]CC#N', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[8*]CC#N', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)Nc1ccc(OC(=O)CCOc2ccc(C)cc2C)cc1 | {
"ESOL (logS)": -8.2706502,
"LogP": 3.6363400000000023,
"Molecular Weight": 327.38,
"QED": 0.6497402091394897
} | C19H21NO4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCS(=O)(=O)c1ccc(NC(=O)N[C@H]2C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)cc1 | {
"ESOL (logS)": -6.876101000000002,
"LogP": 3.426400000000002,
"Molecular Weight": 362.4950000000001,
"QED": 0.8615600254584634
} | C19H26N2O3S | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@H]21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)CC)cc1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@H]21', ['5', '15']]] |
CC(OCC1CCCCO1)C(=O)N1CCCC1Cn1cccn1 | {
"ESOL (logS)": -7.107239199999999,
"LogP": 1.8482999999999994,
"Molecular Weight": 321.42099999999994,
"QED": 0.8022153723752932
} | C17H27N3O3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCCO1', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
CC(C)n1cc(N)cc1C(=O)Nc1cccc(Cl)c1 | {
"ESOL (logS)": -5.692928,
"LogP": 3.5569000000000015,
"Molecular Weight": 277.755,
"QED": 0.9010947080326911
} | C14H16ClN3O | ['[8*]C(C)C', '[9*]n1cc(N)cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc(N)cc1[14*]', ['6', '14']], ['[8*]C(C)C', '[9*]n1cc(N)cc1[14*]', ['8', '9']]] |
O=C(NC1C2CC3CC(C2)CC1C3)C1SCCN1S(=O)(=O)c1ccccc1F | {
"ESOL (logS)": -6.885316600000001,
"LogP": 2.8302000000000014,
"Molecular Weight": 424.56300000000005,
"QED": 0.8072464162052653
} | C20H25FN2O3S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1C2CC3CC(C2)CC1C3', '[5*]N1CCSC1[13*]', '[12*]S(=O)(=O)c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCSC1[13*]', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[5*]N[5*]', '[15*]C1C2CC3CC(C2)CC1C3', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCSC1[13*]', ['6', '13']]] |
CCC1CN2CCC1CC2[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2ccc(OC)cc12 | {
"ESOL (logS)": -9.521382600000006,
"LogP": 5.717600000000006,
"Molecular Weight": 436.9830000000002,
"QED": 0.555354553010497
} | C26H29ClN2O2 | ['[8*]CC', '[13*]C1CC2CCN1CC2[15*]', '[8*]C([8*])O', '[14*]c1cc([16*])c2cc([16*])ccc2n1', '[16*]c1ccc(Cl)cc1', '[3*]OC'] | [['[3*]OC', '[14*]c1cc([16*])c2cc([16*])ccc2n1', ['3', '16']], ['[8*]C([8*])O', '[13*]C1CC2CCN1CC2[15*]', ['8', '13']], ['[8*]CC', '[13*]C1CC2CCN1CC2[15*]', ['8', '15']], ['[8*]C([8*])O', '[14*]c1cc([16*])c2cc([16*])ccc2n1', ['8', '16']], ['[14*]c1cc([16*])c2cc([16*])ccc2n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CC(C)c1noc(COc2cc(Cl)ccc2C(N)=O)n1 | {
"ESOL (logS)": -6.567810200000001,
"LogP": 2.5243,
"Molecular Weight": 295.72600000000006,
"QED": 0.9148496861215877
} | C13H14ClN3O3 | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
NC1CCc2ccc(O)cc2C1 | {
"ESOL (logS)": -1.3491299999999997,
"LogP": 1.2082,
"Molecular Weight": 163.21999999999997,
"QED": 0.6035048174903678
} | C10H13NO | ['NC1CCc2ccc(O)cc2C1'] | [] |
O=C(c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl)N1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -6.3924618,
"LogP": 1.8298999999999999,
"Molecular Weight": 468.0040000000002,
"QED": 0.6774562163498682
} | C19H22ClN5O3S2 | ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[5*]N1CCSCC1', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCSCC1', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['6', '16']]] |
Cc1ccc(NC(=O)c2cc(-c3ccccc3Cl)nn2C)nc1 | {
"ESOL (logS)": -6.084698,
"LogP": 3.696220000000001,
"Molecular Weight": 326.78700000000003,
"QED": 0.7980587805077733
} | C17H15ClN4O | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[14*]c1cc([14*])n(C)n1', '[16*]c1ccccc1Cl', ['14', '16']]] |
C[C@@H](Cl)C(=O)c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -4.701468,
"LogP": 2.4048000000000007,
"Molecular Weight": 213.62,
"QED": 0.33529636894313253
} | C9H8ClNO3 | ['[6*]C(=O)[C@@H](C)Cl', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[6*]C(=O)[C@@H](C)Cl', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']]] |
Cc1cc(C)c(NC(=O)CCC[S@](=O)Cc2ncc(C)o2)c(C)c1 | {
"ESOL (logS)": -9.103306000000002,
"LogP": 3.5758800000000024,
"Molecular Weight": 348.4680000000001,
"QED": 0.8300036703155316
} | C18H24N2O3S | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)CCC[S@](=O)C[8*]', '[14*]c1ncc(C)o1'] | [['[1*]C(=O)CCC[S@](=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C(=O)CCC[S@](=O)C[8*]', '[14*]c1ncc(C)o1', ['8', '14']]] |
Cc1nn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)cc1Br | {
"ESOL (logS)": -8.965880600000002,
"LogP": 3.4427400000000015,
"Molecular Weight": 512.4120000000003,
"QED": 0.36589530170939455
} | C23H26BrN7O2 | ['[9*]n1cc(Br)c(C)n1', '[4*]CC[8*]', '[5*]N[5*]', '[16*]c1cc[nH]c(=O)c1[16*]', '[14*]c1nc2c(C)cc([16*])cc2[nH]1', '[5*]N1CCOCC1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc[nH]c(=O)c1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[14*]c1nc2c(C)cc([16*])cc2[nH]1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cc(Br)c(C)n1', ['8', '9']], ['[14*]c1nc2c(C)cc([16*])cc2[nH]1', '[16*]c1cc[nH]c(=O)c1[16*]', ['14', '16']]] |
COc1ccc(/C=C2\C=C(c3ccc(OC)cc3OC)OC2=O)c(OC)c1 | {
"ESOL (logS)": -8.500436,
"LogP": 3.702300000000002,
"Molecular Weight": 368.3850000000001,
"QED": 0.5722384710256915
} | C21H20O6 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1[16*]', '[7*]=C1C=C(c2ccc([16*])cc2[16*])OC1=O', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=C1C=C(c2ccc([16*])cc2[16*])OC1=O', ['3', '16']], ['[3*]OC', '[7*]=C1C=C(c2ccc([16*])cc2[16*])OC1=O', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1[16*]', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1[16*]', '[7*]=C1C=C(c2ccc([16*])cc2[16*])OC1=O', ['7',... |
CSc1cccc(NC(=O)CC(NC(C)=O)c2cccs2)c1 | {
"ESOL (logS)": -8.2735692,
"LogP": 3.676000000000002,
"Molecular Weight": 334.46599999999995,
"QED": 0.7924609622382913
} | C16H18N2O2S2 | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[1*]C(C)=O', '[14*]c1cccs1'] | [['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)CC([4*])[8*]', '[14*]c1cccs1', ['8', '14']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
COc1ccc(NC(=O)CN2CCN(c3ccc(C)cc3)C2=O)cc1 | {
"ESOL (logS)": -7.197370600000001,
"LogP": 2.8843200000000015,
"Molecular Weight": 339.39500000000004,
"QED": 0.9110155973270095
} | C19H21N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[10*]N1CCN([10*])C1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
COc1cccc(N2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)c1 | {
"ESOL (logS)": -6.945973800000003,
"LogP": 5.240100000000005,
"Molecular Weight": 417.53400000000016,
"QED": 0.5713088625437447
} | C24H23N3O2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N1c2ccccc2Sc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1c2ccccc2Sc2ccccc21', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']]] |
Clc1ccc2nc(C3CC3)n(CCCN3CCOCC3)c2c1 | {
"ESOL (logS)": -7.331305200000001,
"LogP": 3.2894000000000014,
"Molecular Weight": 319.836,
"QED": 0.8468954337839947
} | C17H22ClN3O | ['[9*]n1c([14*])nc2ccc(Cl)cc21', '[15*]C1CC1', '[4*]CCC[8*]', '[5*]N1CCOCC1'] | [['[4*]CCC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c([14*])nc2ccc(Cl)cc21', ['8', '9']], ['[9*]n1c([14*])nc2ccc(Cl)cc21', '[15*]C1CC1', ['14', '15']]] |
O=C(Nc1ccccc1O)c1cccc2cccnc12 | {
"ESOL (logS)": -4.6399618,
"LogP": 3.192700000000001,
"Molecular Weight": 264.284,
"QED": 0.6986061274734847
} | C16H12N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1O', '[16*]c1cccc2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2cccnc12', ['6', '16']]] |
CCCn1cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cn1 | {
"ESOL (logS)": -9.014990400000002,
"LogP": 3.1728000000000014,
"Molecular Weight": 396.47200000000004,
"QED": 0.6192207967205203
} | C20H20N4O3S | ['[8*]CCC', '[9*]n1cc(S(=O)(=O)c2ccc([16*])cc2)cn1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1cccnc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc(S(=O)(=O)c2ccc([16*])cc2)cn1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccnc1', ['7', '7']], ['[8*]CCC', '[9*]n1cc(S(=O)(=O)c2ccc([16*])cc2)cn1', ['8', '9']]] |
CCOC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21 | {
"ESOL (logS)": -6.7203322000000005,
"LogP": 2.7971000000000013,
"Molecular Weight": 271.316,
"QED": 0.620323467974911
} | C16H17NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', '[6*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[6*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']]] |
Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)O)cc2)c(=O)[nH]1 | {
"ESOL (logS)": -3.3286441999999994,
"LogP": 0.2764999999999991,
"Molecular Weight": 304.266,
"QED": 0.47110807951356864
} | C12H12N6O4 | ['[16*]c1c(N)nc(N)[nH]c1=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(N)nc(N)[nH]c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1ccc(C(N)=O)c(OS(=O)(=O)c2cccnc2)c1 | {
"ESOL (logS)": -5.008029800000001,
"LogP": 1.2566200000000003,
"Molecular Weight": 292.31600000000003,
"QED": 0.8550119690292597
} | C13H12N2O4S | ['[16*]c1ccc(C)cc1[16*]', '[6*]C(N)=O', '[3*]OS(=O)(=O)c1cccnc1'] | [['[3*]OS(=O)(=O)c1cccnc1', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']]] |
O=C(COC(=O)CC1CC2CCC1C2)Nc1ccccc1Cl | {
"ESOL (logS)": -7.569424800000002,
"LogP": 3.6480000000000024,
"Molecular Weight": 321.804,
"QED": 0.8421850742103963
} | C17H20ClNO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[15*]C1CC2CCC1C2', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CC2CCC1C2', ['8', '15']]] |
C=CCNc1nc(N)nc2c1ncn2C[C@@H](CF)OCP(=O)(O)O | {
"ESOL (logS)": -8.2544422,
"LogP": 0.4962999999999996,
"Molecular Weight": 360.28600000000006,
"QED": 0.37022773083209376
} | C12H18FN6O4P | ['[4*]CC=C', '[5*]N[5*]', '[9*]n1cnc2c([14*])nc(N)nc21', '[4*][C@@H](C[8*])CF', '[3*]OCP(=O)(O)O'] | [['[3*]OCP(=O)(O)O', '[4*][C@@H](C[8*])CF', ['3', '4']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc(N)nc21', ['5', '14']], ['[4*][C@@H](C[8*])CF', '[9*]n1cnc2c([14*])nc(N)nc21', ['8', '9']]] |
COc1ccc(C(O)c2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)cc1 | {
"ESOL (logS)": -7.547187399999999,
"LogP": 3.4191000000000003,
"Molecular Weight": 373.41200000000003,
"QED": 0.49880418360274414
} | C22H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C([8*])O', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cc([16*])ccc2[nH]1', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(N)=O', '[14*]c1nc2cc([16*])ccc2[nH]1', ['6', '16']], ['[8*]C([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2cc([16*])ccc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CCC(N(C)C)CC4)cc3n2)c1 | {
"ESOL (logS)": -8.416639600000003,
"LogP": 4.029320000000003,
"Molecular Weight": 451.64000000000027,
"QED": 0.5836699698399268
} | C25H33N5OS | ['[16*]c1cccc(C)c1', '[14*]c1nc([14*])c2sc([14*])cc2n1', '[5*]N1CCOCC1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N(C)C'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])c2sc([14*])cc2n1', ['5', '14']], ['[5*]N(C)C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nc([14*])c2sc([14*])cc2n1', ['8', '14']], ['[14*]c1nc([14*])c2sc([14*])cc2n1', '[16*]c1cccc(C)c1', ['14', '16']]] |
CN(Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12)CC1Cc2ccccc2O1 | {
"ESOL (logS)": -9.967851400000002,
"LogP": 4.042000000000003,
"Molecular Weight": 440.5470000000002,
"QED": 0.43524444389660705
} | C27H28N4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccccn2c1[14*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[13*]C1Cc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccccn2c1[14*]', ['6', '14']], ['[4*]C[8*]', '[13*]C1Cc2ccccc2O1', ['8', '13']], ['[4*]C[8*]', '[14*]c1nc2ccccn2c1[... |
CC(c1ccc2ccccc2c1)C1[C@]2(C)OO[C@@]1(C)OO2 | {
"ESOL (logS)": -5.297992400000002,
"LogP": 3.9155000000000033,
"Molecular Weight": 286.327,
"QED": 0.7841815812414821
} | C17H18O4 | ['[8*]C([8*])C', '[16*]c1ccc2ccccc2c1', '[15*]C1[C@]2(C)OO[C@@]1(C)OO2'] | [['[8*]C([8*])C', '[15*]C1[C@]2(C)OO[C@@]1(C)OO2', ['8', '15']], ['[8*]C([8*])C', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
COc1ccc(COC(=O)c2ccc(-c3ccccc3)o2)cc1 | {
"ESOL (logS)": -7.904350600000002,
"LogP": 4.312200000000003,
"Molecular Weight": 308.333,
"QED": 0.6588944131440243
} | C19H16O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ccc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CCOc1ccc(C[C@@H](NC(=O)c2ccccn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1 | {
"ESOL (logS)": -15.2282662,
"LogP": 3.3240000000000007,
"Molecular Weight": 579.7010000000002,
"QED": 0.18105161503070133
} | C34H37N5O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]CN'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]... |
Cc1ccc(-c2ncc(CN3CCOC(c4ccco4)C3)s2)o1 | {
"ESOL (logS)": -6.895688400000002,
"LogP": 3.878020000000003,
"Molecular Weight": 330.40900000000005,
"QED": 0.7264884111312809
} | C17H18N2O3S | ['[14*]c1ccc(C)o1', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[14*]c1ccco1', ['13', '14']], ['[14*]c1ccc(C)o1', '[14*]c1cnc([14*])s1', ['14', '14']]] |
O=C1CN(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)c2ccccc2N1 | {
"ESOL (logS)": -9.372304800000002,
"LogP": 4.3564000000000025,
"Molecular Weight": 442.5440000000002,
"QED": 0.4508401657999642
} | C25H22N4O2S | ['[5*]N1CC(=O)Nc2ccccc21', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nc2ccccc21', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(=O)Nc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc21', ['11', '14']]] |
CS(=O)(=O)NCCc1ccc(-c2csc(-c3ccoc3)n2)cc1 | {
"ESOL (logS)": -8.036317800000003,
"LogP": 3.161800000000002,
"Molecular Weight": 348.44900000000007,
"QED": 0.7425756607612582
} | C16H16N2O3S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[16*]c1ccoc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccoc1', ['14', '16']]] |
CCOc1ccccc1CCC(=O)Nc1nc2ccc(F)cn2n1 | {
"ESOL (logS)": -7.7079434,
"LogP": 2.838400000000001,
"Molecular Weight": 328.347,
"QED": 0.7553407028154384
} | C17H17FN4O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1noc(C)c1CN(C)C(c1cccnc1)c1ccc(F)cc1F | {
"ESOL (logS)": -8.042142600000002,
"LogP": 4.186040000000004,
"Molecular Weight": 343.37700000000007,
"QED": 0.6966871376969787
} | C19H19F2N3O | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C([8*])[8*]', '[16*]c1cccnc1', '[16*]c1ccc(F)cc1F'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1cccnc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
O=C(c1cc(F)ccc1Br)N1CCCC(CO)C1 | {
"ESOL (logS)": -4.614855,
"LogP": 2.4327000000000005,
"Molecular Weight": 316.1700000000001,
"QED": 0.910285240717059
} | C13H15BrFNO2 | ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1Br', '[5*]N1CCCC([15*])C1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1Br', ['6', '16']], ['[8*]CO', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
BrC1(Br)CCCc2ncncc21 | {
"ESOL (logS)": -3.2542038000000004,
"LogP": 2.7555000000000005,
"Molecular Weight": 291.974,
"QED": 0.6871024146931698
} | C8H8Br2N2 | ['BrC1(Br)CCCc2ncncc21'] | [] |
CC(NC(=O)c1cccc(OCC(=O)N(C)C)c1)C1CCCCC1 | {
"ESOL (logS)": -7.874038800000001,
"LogP": 2.8522000000000016,
"Molecular Weight": 332.44400000000013,
"QED": 0.8712887932677994
} | C19H28N2O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N(C)C', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[15*]C1CCCCC1', ... |
N#Cc1ccc(Cn2c(N)nc3cccc(F)c32)cc1 | {
"ESOL (logS)": -4.3278052,
"LogP": 2.6775800000000007,
"Molecular Weight": 266.279,
"QED": 0.7749792902783957
} | C15H11FN4 | ['[16*]c1ccc(C#N)cc1', '[8*]C[8*]', '[9*]n1c(N)nc2cccc(F)c21'] | [['[8*]C[8*]', '[9*]n1c(N)nc2cccc(F)c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
CNC(=O)c1cccc(OC(=O)C(C)c2cccs2)c1 | {
"ESOL (logS)": -6.038591200000001,
"LogP": 2.8168000000000015,
"Molecular Weight": 289.356,
"QED": 0.6953113308206019
} | C15H15NO3S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C([8*])C', '[14*]c1cccs1'] | [['[1*]C(=O)C([8*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C([8*])C', '[14*]c1cccs1', ['8', '14']]] |
CCOc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(OC)cc3)n2)cc1 | {
"ESOL (logS)": -7.816548800000001,
"LogP": 2.776600000000001,
"Molecular Weight": 373.4340000000001,
"QED": 0.7136091387958445
} | C18H19N3O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc(N)n(S(=O)(=O)c2ccc([16*])cc2)n1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[14*]c1cc(N)n(S(=O)(=O)c2ccc([16*])cc2)n1', ['3', '16']], ['[14*]c1cc(N)n(S(=O)(=O)c2ccc([16*])cc2)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
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