smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
NC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(CCCn2ccnc2)C1=O | {
"ESOL (logS)": -9.849563200000002,
"LogP": 3.714900000000002,
"Molecular Weight": 465.3510000000002,
"QED": 0.539807423493162
} | C23H21BrN4O2 | ['[6*]C(=O)C1=C(N)C(=O)N([10*])C1[13*]', '[16*]c1ccccc1', '[16*]c1ccc(Br)cc1', '[8*]CCC[8*]', '[9*]n1ccnc1'] | [['[6*]C(=O)C1=C(N)C(=O)N([10*])C1[13*]', '[16*]c1ccccc1', ['6', '16']], ['[8*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]CCC[8*]', '[6*]C(=O)C1=C(N)C(=O)N([10*])C1[13*]', ['8', '10']], ['[6*]C(=O)C1=C(N)C(=O)N([10*])C1[13*]', '[16*]c1ccc(Br)cc1', ['13', '16']]] |
CCCCc1c(-c2ccccc2OC)ncn1Cc1cccc(-c2ccccc2)c1 | {
"ESOL (logS)": -12.188968800000003,
"LogP": 6.616600000000005,
"Molecular Weight": 396.53400000000005,
"QED": 0.33468884645309577
} | C27H28N2O | ['[8*]CCCC', '[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C[8*]', '[9*]n1cnc([14*])c1[14*]', ['8', '9']], ['[8*]CCCC', '[9*]n1cnc([14*])c1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1[16*]', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1', ['16'... |
COc1ccc(OC)c(NC(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccs2)c1 | {
"ESOL (logS)": -10.212830600000004,
"LogP": 4.331700000000003,
"Molecular Weight": 482.5580000000002,
"QED": 0.539504917104936
} | C25H26N2O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)[C@@H]1c2cc([16*])c([16*])cc2C(=O)N(C)[C@@H]1[13*]', '[3*]OC', '[3*]OC', '[14*]c1cccs1'] | [['[1*]C(=O)[C@@H]1c2cc([16*])c([16*])cc2C(=O)N(C)[C@@H]1[13*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[1*]C(=O)[C@@H]1c2cc([16*])c([16*])cc2C(=O)N(C)[C@@H]1[13*]', ['3', '16']], ['[3*]OC', '[1*]C(=O)[C@@H]1c... |
CC(C)CCO[C@@H]1CCN(C(=O)c2cc3cccc(F)c3o2)C1 | {
"ESOL (logS)": -7.747064200000002,
"LogP": 3.8491000000000035,
"Molecular Weight": 319.3760000000001,
"QED": 0.840491613756194
} | C18H22FNO3 | ['[4*]CCC(C)C', '[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', '[1*]C([6*])=O', '[14*]c1cc2cccc(F)c2o1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1cc2cccc(F)c2o1', ['6', '14']]] |
COc1cc(C(C)=O)ccc1OCCCN1CCC(C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1 | {
"ESOL (logS)": -13.677685800000004,
"LogP": 5.776680000000006,
"Molecular Weight": 504.5770000000001,
"QED": 0.2588908226689465
} | C30H30F2N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])C1', '[8*]C([8*])([8*])C#N', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C([8*])([8*])C#N', '[5*]N1CCC([15*])C1', ['8'... |
CC(CN)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 | {
"ESOL (logS)": -9.964571600000001,
"LogP": 3.3172000000000015,
"Molecular Weight": 447.5380000000001,
"QED": 0.5432769355384238
} | C20H21N3O5S2 | ['[4*]C(C)CN', '[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]O[3*]', '[16*]c1ccc(S(C)(=O)=O)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)CN', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O... |
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(OC)C2)c1C | {
"ESOL (logS)": -5.6792648,
"LogP": 2.05924,
"Molecular Weight": 308.37800000000004,
"QED": 0.8642851196929513
} | C16H24N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']]] |
CC(C)NC(=O)NCc1cn(-c2ccccc2)nn1 | {
"ESOL (logS)": -4.9409276,
"LogP": 1.4749,
"Molecular Weight": 259.31300000000005,
"QED": 0.873121313064128
} | C13H17N5O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['9', '16']]] |
CCc1ccc(C(=O)Nc2cccc(-n3cnnc3)c2)o1 | {
"ESOL (logS)": -5.839528600000001,
"LogP": 2.6750000000000007,
"Molecular Weight": 282.30300000000005,
"QED": 0.7980948001600476
} | C15H14N4O2 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']], ['[9*]n1cnnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
COc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1C | {
"ESOL (logS)": -6.3293856,
"LogP": 1.90332,
"Molecular Weight": 320.37000000000006,
"QED": 0.8787227000133331
} | C15H16N2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(C)Cn1cc(CCNC(=O)c2ccccc2F)c2cccnc21 | {
"ESOL (logS)": -8.516823800000001,
"LogP": 3.8039000000000023,
"Molecular Weight": 339.41400000000004,
"QED": 0.7423283720075665
} | C20H22FN3O | ['[8*]CC(C)C', '[9*]n1cc([16*])c2cccnc21', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[8*]CC(C)C', '[9*]n1cc([16*])c2cccnc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1cc([16*])c2cccnc21', ['8', '16']]] |
NC(=O)NN=C(CS)CS | {
"ESOL (logS)": -2.561763,
"LogP": -0.12969999999999993,
"Molecular Weight": 179.27,
"QED": 0.2720306189895107
} | C4H9N3OS2 | ['NC(=O)NN=C(CS)CS'] | [] |
Cc1ncsc1CNC(=O)NCc1cc(=O)[nH]c2ccccc12 | {
"ESOL (logS)": -5.8182860000000005,
"LogP": 2.29242,
"Molecular Weight": 328.39700000000005,
"QED": 0.6865761714028598
} | C16H16N4O2S | ['[14*]c1scnc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(=O)[nH]c2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1scnc1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc(=O)[nH]c2ccccc12', ['8', '16']]] |
CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(C4CC4)ccc3C(F)(F)F)cnc2N)CC1 | {
"ESOL (logS)": -8.500345000000003,
"LogP": 3.981900000000003,
"Molecular Weight": 512.5400000000003,
"QED": 0.4670917773839979
} | C25H27F3N8O | ['[5*]N1CCC(C)(N)CC1', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc(N)c([14*])n1', '[14*]c1ccc([16*])c([14*])n1', '[15*]C1CC1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N1CCC(C)(N)CC1', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(N)c([14*])n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])c([14*])n1', ['8', '16']], ['[14*]c1cnc(N)c([14*])n1', '[14*]c1ccc([16*]... |
COc1ccc(Cl)cc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1 | {
"ESOL (logS)": -9.206990400000002,
"LogP": 4.228300000000003,
"Molecular Weight": 428.8970000000001,
"QED": 0.5936647107781985
} | C21H17ClN2O4S | ['[3*]OC', '[16*]c1ccc(S(=O)(=O)c2cc(Cl)ccc2[16*])cc1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1cccnc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(S(=O)(=O)c2cc(Cl)ccc2[16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)c2cc(Cl)ccc2[16*])cc1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccnc1', ['7', '7']]] |
CO[C@@H]1[C@H](O[C@@H]2CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)CO[C@H]3N3C(=O)/C(=C(O)/C=C/C=C/C=C/C=C/C=C(Cl)/C=C/C=C(/C)Cl)C(=O)[C@@H]3CC(N)=O)[C@@H](O)[C@@H]2O)O[C@H](C)[C@H]1O | {
"ESOL (logS)": -15.063845400000002,
"LogP": 0.5474000000000039,
"Molecular Weight": 843.7070000000001,
"QED": 0.05143798478005481
} | C38H48Cl2N2O15 | ['[3*]OC', '[13*][C@@H]1O[C@H](C)[C@@H](O)[C@@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@@H](O)[C@@H]1O', '[3*]O[3*]', '[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1[15*]', '[7*]=C1C(=O)[C@H]([13*])N([10*])C1=O', '[7*]=CC(=[7*])O', '[7*]=CC=[7*]', '[7*]=CC=[7*]', '[7*]=CC=[7*]', '[7*]=CC=[7*]', '[7*]=CC(=[7*])Cl', ... | [['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H](O)[C@@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@@H](O)[C@@H]1O', ['3', '13']], ['[3*]OC', '[13*][C@@H]1O[C@H](C)[C@@H](O)[C@@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@@H](O)[C@@H]1O', ['3', '15']], ['[3*]O[3*]', '[13*][C... |
CC(=O)c1ccc(NC(=O)NCC(=O)Nc2ccc(F)cc2)cc1C | {
"ESOL (logS)": -7.223879200000002,
"LogP": 3.0969200000000017,
"Molecular Weight": 343.35800000000006,
"QED": 0.7291507628046332
} | C18H18FN3O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c... |
Br.NCC(O)c1cccc(O)c1O | {
"ESOL (logS)": -2.7632844,
"LogP": 0.6677999999999997,
"Molecular Weight": 250.092,
"QED": 0.5807996093923994
} | C8H12BrNO3 | ['Br', '[8*]C(O)CN', '[16*]c1cccc(O)c1O'] | [['[8*]C(O)CN', '[16*]c1cccc(O)c1O', ['8', '16']]] |
COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)C2CCCCC2)c(OC)n1 | {
"ESOL (logS)": -11.940043000000005,
"LogP": 5.274700000000005,
"Molecular Weight": 556.6100000000004,
"QED": 0.38816286547683165
} | C29H34F2N4O5 | ['[3*]OC', '[14*]c1ccc([16*])c([14*])n1', '[9*]n1c([14*])nc2cc(F)c(F)cc21', '[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[6*]C(=O)O', '[15*]C1CCCCC1', '[3*]OC'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])c([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1ccc([16*])c([14*])n1', ['3', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[6*]C(=O)O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[1*]C(=O)C([8*])[8*]', '[9*]n1c([... |
COc1c(F)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | {
"ESOL (logS)": -5.0229762000000004,
"LogP": 2.3214000000000006,
"Molecular Weight": 295.2410000000001,
"QED": 0.9432088598183686
} | C14H11F2NO4 | ['[3*]OC', '[9*]n1cc([16*])c(=O)c2cc(F)c(F)c([16*])c21', '[6*]C(=O)O', '[15*]C1CC1'] | [['[3*]OC', '[9*]n1cc([16*])c(=O)c2cc(F)c(F)c([16*])c21', ['3', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c(F)c([16*])c21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c(F)c([16*])c21', '[15*]C1CC1', ['9', '15']]] |
NC(=O)c1cncc(OC2CC2)c1Br | {
"ESOL (logS)": -4.324985399999999,
"LogP": 1.4842,
"Molecular Weight": 257.087,
"QED": 0.8914425070335332
} | C9H9BrN2O2 | ['[6*]C(N)=O', '[16*]c1cncc([16*])c1Br', '[3*]O[3*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1Br', ['3', '16']], ['[6*]C(N)=O', '[16*]c1cncc([16*])c1Br', ['6', '16']]] |
Cc1occc1C(=O)N1CCOCC2(CC(Cn3cnnc3)CO2)C1 | {
"ESOL (logS)": -4.455874,
"LogP": 1.1274199999999999,
"Molecular Weight": 346.38700000000006,
"QED": 0.8284320262609189
} | C17H22N4O4 | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N1CCOCC2(CC([15*])CO2)C1', '[8*]C[8*]', '[9*]n1cnnc1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC2(CC([15*])CO2)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1cnnc1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCOCC2(CC([15*])CO2)C1', ['8', '15']]] |
Cc1cc(S)c2ccccc2n1 | {
"ESOL (logS)": -2.512696800000001,
"LogP": 2.831920000000001,
"Molecular Weight": 175.256,
"QED": 0.6073960126237384
} | C10H9NS | ['Cc1cc(S)c2ccccc2n1'] | [] |
COC(=O)c1ccc(Cl)c(NC(=O)C2CC2C)c1 | {
"ESOL (logS)": -5.170107400000001,
"LogP": 2.7211000000000007,
"Molecular Weight": 267.712,
"QED": 0.85696946711368
} | C13H14ClNO3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1C', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']]] |
Cc1ccc(CNc2c(-c3cn(C)nc3C)nc3cnccn23)cc1 | {
"ESOL (logS)": -6.5149544000000015,
"LogP": 3.358740000000002,
"Molecular Weight": 332.41100000000006,
"QED": 0.6224108337168897
} | C19H20N6 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc2cnccn2c1[14*]', '[16*]c1cn(C)nc1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cnccn2c1[14*]', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[14*]c1nc2cnccn2c1[14*]', '[16*]c1cn(C)nc1C', ['14', '16']]] |
C#CCN1CCN(C(C)C(=O)N(CC=C)CC=C)CC1 | {
"ESOL (logS)": -7.050024199999999,
"LogP": 0.8263,
"Molecular Weight": 275.396,
"QED": 0.5084460887970311
} | C16H25N3O | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', '[4*]CC=C', '[4*]CC=C'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']]] |
Cc1cccc(-n2c(O)nc3c(C(N)=O)nc(CC(C)C)nc32)c1 | {
"ESOL (logS)": -5.629265999999999,
"LogP": 2.12692,
"Molecular Weight": 325.372,
"QED": 0.7638537108342363
} | C17H19N5O2 | ['[16*]c1cccc(C)c1', '[9*]n1c(O)nc2c([14*])nc([14*])nc21', '[6*]C(N)=O', '[8*]CC(C)C'] | [['[6*]C(N)=O', '[9*]n1c(O)nc2c([14*])nc([14*])nc21', ['6', '14']], ['[8*]CC(C)C', '[9*]n1c(O)nc2c([14*])nc([14*])nc21', ['8', '14']], ['[9*]n1c(O)nc2c([14*])nc([14*])nc21', '[16*]c1cccc(C)c1', ['9', '16']]] |
O=C(O)c1ccc(-c2cnc(N3CCOCC3)c3nc(C#Cc4nc5ccccc5s4)cn23)cc1 | {
"ESOL (logS)": -6.934107400000001,
"LogP": 3.9406000000000025,
"Molecular Weight": 481.5370000000001,
"QED": 0.390315345233366
} | C26H19N5O3S | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[14*]c1ncc([14*])n2cc(C#Cc3nc4ccccc4s3)nc12', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1ncc([14*])n2cc(C#Cc3nc4ccccc4s3)nc12', ['5', '14']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1ncc([14*])n2cc(C#Cc3nc4ccccc4s3)nc12', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCC(NC(=O)c1ccc(F)cc1Cl)c1ccccc1 | {
"ESOL (logS)": -7.223794600000002,
"LogP": 4.360200000000003,
"Molecular Weight": 291.753,
"QED": 0.8907485367179011
} | C16H15ClFNO | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', ['6', '16']], ['[4*]C([8*])CC', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc2c(C)c(C(=O)N[C@H]3CC(=O)N(c4ccccc4)C3)oc2c1 | {
"ESOL (logS)": -6.798911800000002,
"LogP": 3.285120000000002,
"Molecular Weight": 364.40100000000007,
"QED": 0.7711141405252591
} | C21H20N2O4 | ['[3*]OC', '[14*]c1oc2cc([16*])ccc2c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[10*]N1C[C@@H]([15*])CC1=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1oc2cc([16*])ccc2c1C', ['3', '16']], ['[5*]N[5*]', '[10*]N1C[C@@H]([15*])CC1=O', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1oc2cc([16*])ccc2c1C', ['6', '14']], ['[10*]N1C[C@@H]([15*])CC1=O', '[16*]c1ccccc1', ['10', '16']]] |
CCn1c(-c2ccc(O)cc2)cc2ccc(O)cc21 | {
"ESOL (logS)": -4.9162882,
"LogP": 3.7394000000000016,
"Molecular Weight": 253.301,
"QED": 0.73040512907334
} | C16H15NO2 | ['[8*]CC', '[9*]n1c([14*])cc2ccc(O)cc21', '[16*]c1ccc(O)cc1'] | [['[8*]CC', '[9*]n1c([14*])cc2ccc(O)cc21', ['8', '9']], ['[9*]n1c([14*])cc2ccc(O)cc21', '[16*]c1ccc(O)cc1', ['14', '16']]] |
CCn1cc(C(=O)N2CCC(Oc3ccccc3)CC2)cn1 | {
"ESOL (logS)": -6.021676800000001,
"LogP": 2.5866000000000007,
"Molecular Weight": 299.3740000000001,
"QED": 0.8715509620292236
} | C17H21N3O2 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']]] |
CCCCOc1cccc(C(=O)Nc2cccc(NC(C)=O)c2)c1 | {
"ESOL (logS)": -9.281661200000002,
"LogP": 4.076200000000003,
"Molecular Weight": 326.396,
"QED": 0.7535238211250871
} | C19H22N2O3 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1... |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)O | {
"ESOL (logS)": -22.431724400000004,
"LogP": 9.540800000000003,
"Molecular Weight": 589.8420000000003,
"QED": 0.13374766831795465
} | C36H47NO4S | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[4*]CC=[7*]', '[11*]S[11*]', '[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CC=[7*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[C@H]([4*])C(=O)O', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1... |
COC(=O)c1ncoc1-c1ccccc1C(=O)NCc1ccccc1 | {
"ESOL (logS)": -7.156017400000001,
"LogP": 3.058200000000001,
"Molecular Weight": 336.3470000000001,
"QED": 0.7242791217830208
} | C19H16N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ncoc1[14*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1ncoc1[14*]', '[16*]c1ccccc1[16*]'... |
CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccc(C(F)(F)F)cc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | {
"ESOL (logS)": -15.414305000000008,
"LogP": 7.578400000000009,
"Molecular Weight": 936.1150000000002,
"QED": 0.14934232641019388
} | C50H72F3NO12 | ['[8*]CC', '[7*]=C(C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@@H]([15*])C[C@@H](C)C/C(C)=C/[C@@H]([15*])C(=O)C[C@H](O)[C@H]1C)[C@@H]([15*])C[C@H]2C', '[3*]OC', '[7*]=C[C@@H]1CC[C@@H]([15*])[C@H]([15*])C1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=C(C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@@H]([15*])C[C@@H](C)C/C(C)=C/[C@@H]([15*])C(=O)C[C@H](O)[C@H]1C)[C@@H]([15*])C[C@H]2C', ['3', '15']], ['[3*]O[3*]', '[7*]=C[C@@H]1CC[C@@H]([15*])[C@H]([15*])C1', ['3', '15']], ['[3*]OC', '[7*]=C[C@@H]1CC[C@@H]([15*])[C@H]([15*])C1', ['3', '15']]... |
CCCn1ccc2cc(NC(=O)CCCC(=O)N(C)C)ccc21 | {
"ESOL (logS)": -8.7580144,
"LogP": 3.248300000000002,
"Molecular Weight": 315.417,
"QED": 0.8524816364430435
} | C18H25N3O2 | ['[8*]CCC', '[9*]n1ccc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C(=O)CCCC([1*])=O', '[5*]N(C)C'] | [['[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC([1*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc2cc([16*])ccc21', ['5', '16']], ['[8*]CCC', '[9*]n1ccc2cc([16*])ccc21', ['8', '9']]] |
C=CCOC1C2CCC1N(Cc1ccccn1)CCO2 | {
"ESOL (logS)": -6.247136800000001,
"LogP": 2.016,
"Molecular Weight": 274.36400000000003,
"QED": 0.7694201712963181
} | C16H22N2O2 | ['[4*]CC=C', '[3*]O[3*]', '[5*]N1CCOC2CCC1C2[15*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCOC2CCC1C2[15*]', ['3', '15']], ['[4*]C[8*]', '[5*]N1CCOC2CCC1C2[15*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
O=C(COc1ccc(Cl)cc1Cl)NCCNc1cccnc1 | {
"ESOL (logS)": -8.620467000000001,
"LogP": 2.9955000000000007,
"Molecular Weight": 340.21,
"QED": 0.7609045422625997
} | C15H15Cl2N3O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']]] |
COC(=O)Nc1nc2ccccc2n1C(=O)NCCCCCC#N | {
"ESOL (logS)": -7.593488400000002,
"LogP": 2.856280000000001,
"Molecular Weight": 329.3600000000002,
"QED": 0.7919996290767678
} | C16H19N5O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)n1c([14*])nc2ccccc21', '[5*]N[5*]', '[4*]CCCCCC#N'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)n1c([14*])nc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCC#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[1*]C(=O)n1c([14*])nc2ccccc21', ['5', '14']]] |
CCc1[nH]nc(C(=O)Nc2ccc(Cl)cc2Cl)c1N | {
"ESOL (logS)": -5.480240200000001,
"LogP": 3.1134000000000004,
"Molecular Weight": 299.16100000000006,
"QED": 0.813842264626072
} | C12H12Cl2N4O | ['[8*]CC', '[14*]c1n[nH]c([14*])c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c([14*])c1N', ['6', '14']], ['[8*]CC', '[14*]c1n[nH]c([14*])c1N', ['8', '14']]] |
CC(=O)Oc1cccc2c1C=[N+](c1ccccc1I)CC2.[Br-] | {
"ESOL (logS)": -4.455155,
"LogP": 0.5397000000000001,
"Molecular Weight": 472.1200000000001,
"QED": 0.2767518578354386
} | C17H15BrINO2 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1cccc2c1C=[N+](c1ccccc1I)CC2', '[Br-]'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc2c1C=[N+](c1ccccc1I)CC2', ['3', '16']]] |
Cc1ccc(-c2csc3ncc(C(=O)NC4CC4)c(=O)n23)cc1 | {
"ESOL (logS)": -5.334317200000001,
"LogP": 2.6236200000000007,
"Molecular Weight": 325.3930000000001,
"QED": 0.8049760427250784
} | C17H15N3O2S | ['[16*]c1ccc(C)cc1', '[14*]c1csc2ncc([16*])c(=O)n12', '[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*]c1csc2ncc([16*])c(=O)n12', ['6', '16']], ['[14*]c1csc2ncc([16*])c(=O)n12', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1cc(C)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-] | {
"ESOL (logS)": -7.726510800000001,
"LogP": 3.1234400000000013,
"Molecular Weight": 302.37800000000004,
"QED": 0.50408671823301
} | C16H22N4O2 | ['[16*]c1ccnc2c(C)cc(C)c([N+](=O)[O-])c12', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N(C)C'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2c(C)cc(C)c([N+](=O)[O-])c12', ['5', '16']]] |
CNC(=O)C1Cc2ccccc2N1C(=O)COc1ccc(Cl)c(F)c1 | {
"ESOL (logS)": -6.3992196,
"LogP": 2.5618,
"Molecular Weight": 362.788,
"QED": 0.9090195292661963
} | C18H16ClFN2O3 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1c2ccccc2CC1[13*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)c(F)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(F)c1', ['3', '16']], ['[1*]C([6*])=O', '[5*]N1c2ccccc2CC1[13*]', ['6', '13']]] |
CC(C)CC=C1CCC2(CC1)SC[C@@H](C(=O)O)N2C(=O)CCCC(C)C | {
"ESOL (logS)": -10.324791400000002,
"LogP": 5.084100000000005,
"Molecular Weight": 381.58200000000016,
"QED": 0.6245330120191367
} | C21H35NO3S | ['[7*]=CCC(C)C', '[5*]N1[C@H]([13*])CSC12CCC(=[7*])CC2', '[6*]C(=O)O', '[1*]C(=O)CCCC(C)C'] | [['[1*]C(=O)CCCC(C)C', '[5*]N1[C@H]([13*])CSC12CCC(=[7*])CC2', ['1', '5']], ['[6*]C(=O)O', '[5*]N1[C@H]([13*])CSC12CCC(=[7*])CC2', ['6', '13']], ['[7*]=CCC(C)C', '[5*]N1[C@H]([13*])CSC12CCC(=[7*])CC2', ['7', '7']]] |
COc1cc(CC2C(=O)Nc3cc(Cl)ccc32)cc2c1OCCO2 | {
"ESOL (logS)": -6.014714400000002,
"LogP": 3.398200000000002,
"Molecular Weight": 345.78200000000015,
"QED": 0.9259511438401518
} | C18H16ClNO4 | ['[3*]OC', '[16*]c1cc([16*])c2c(c1)OCCO2', '[8*]CC1C(=O)Nc2cc(Cl)ccc21'] | [['[3*]OC', '[16*]c1cc([16*])c2c(c1)OCCO2', ['3', '16']], ['[8*]CC1C(=O)Nc2cc(Cl)ccc21', '[16*]c1cc([16*])c2c(c1)OCCO2', ['8', '16']]] |
CC(C)S(=O)(=O)N(C)C(=O)CCCc1cccs1 | {
"ESOL (logS)": -7.238878399999999,
"LogP": 2.2674000000000003,
"Molecular Weight": 289.42199999999997,
"QED": 0.8069683262223416
} | C12H19NO3S2 | ['[12*]S(=O)(=O)C(C)C', '[5*]N([5*])C', '[1*]C(=O)CCC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CCC[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)C(C)C', ['5', '12']], ['[1*]C(=O)CCC[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc(Cl)cc1S(=O)(=O)N(C)C(C)(C)C#N | {
"ESOL (logS)": -5.844161000000001,
"LogP": 2.27128,
"Molecular Weight": 302.7830000000001,
"QED": 0.8551976048150036
} | C12H15ClN2O3S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', '[5*]N([5*])C', '[4*]C(C)(C)C#N'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', ['3', '16']], ['[4*]C(C)(C)C#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', ['5', '12']]] |
CCOC(=O)NN=C1CC(O)C(O)C2C1CCC1C(=O)N(c3ccc(F)cc3F)C(=O)C12 | {
"ESOL (logS)": -5.033087200000001,
"LogP": 1.3241999999999996,
"Molecular Weight": 451.42600000000016,
"QED": 0.4698337623958388
} | C21H23F2N3O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)NN=C1CC(O)C(O)C2C1CCC1C(=O)N([10*])C(=O)C12', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)NN=C1CC(O)C(O)C2C1CCC1C(=O)N([10*])C(=O)C12', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)NN=C1CC(O)C(O)C2C1CCC1C(=O)N([10*])C(=O)C12', '[16*]c1ccc(F)cc1F', ['10', '16']]] |
FC(F)(F)c1cccc(Nc2nc3nonc3nc2NC2C3CC4CC(C3)CC2C4)c1 | {
"ESOL (logS)": -8.032124800000004,
"LogP": 5.011800000000003,
"Molecular Weight": 430.43400000000025,
"QED": 0.6013125439062513
} | C21H21F3N6O | ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1nc2nonc2nc1[14*]', '[5*]N[5*]', '[15*]C1C2CC3CC(C2)CC1C3'] | [['[5*]N[5*]', '[14*]c1nc2nonc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2nonc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1C2CC3CC(C2)CC1C3', ['5', '15']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc(CNC(=O)CCc2nc(N3C[C@H](C)C[C@@H](C)C3)c3c(C)noc3n2)cc1 | {
"ESOL (logS)": -9.514428400000003,
"LogP": 3.666120000000003,
"Molecular Weight": 437.5440000000002,
"QED": 0.6027190539114853
} | C24H31N5O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc([14*])c2c(C)noc2n1', '[5*]N1C[C@H](C)C[C@@H](C)C1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1C[C@H](C)C[C@@H](C)C1', '[14*]c1nc([14*])c2c(C)noc2n1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1nc([14*])c2c(C)noc2n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['... |
CCCC1CC1NC(=O)NC1CCCN(Cc2ccccc2)C1=O | {
"ESOL (logS)": -7.7377548,
"LogP": 2.665400000000001,
"Molecular Weight": 329.444,
"QED": 0.8427320795948192
} | C19H27N3O2 | ['[8*]CCC', '[15*]C1CC1[15*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1[15*]', ['5', '15']], ['[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', ['5', '15']], ['[8*]C[8*]', '[10*]N1CCCC([15*])C1=O', ['8', '10']], ['[8*]CCC', '[15*]C1CC1[15*]', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ... |
O=C(Nc1ccc(Cl)cc1)c1ccc(C(F)(F)P(=O)(O)O)cc1 | {
"ESOL (logS)": -7.118500600000001,
"LogP": 3.819300000000002,
"Molecular Weight": 361.668,
"QED": 0.7224997444066548
} | C14H11ClF2NO4P | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)P(=O)(O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)P(=O)(O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCC[C@@H](C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | {
"ESOL (logS)": -7.806737800000003,
"LogP": 3.7325000000000026,
"Molecular Weight": 351.4940000000002,
"QED": 0.8621505689382019
} | C22H29N3O | ['[4*][C@H](C)CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C)CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1', ['6', '15']]] |
CCc1ccc(NC(=O)COc2cccc3c(=O)n(C)ccc23)cc1 | {
"ESOL (logS)": -7.260216200000001,
"LogP": 3.118400000000001,
"Molecular Weight": 336.391,
"QED": 0.7786253339861725
} | C20H20N2O3 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2c(=O)n(C)ccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2c(=O)n(C)ccc12', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/CCc3ccccc3C(=O)N2)CC1 | {
"ESOL (logS)": -6.066464000000003,
"LogP": 3.7346800000000027,
"Molecular Weight": 449.9380000000003,
"QED": 0.6831391856977082
} | C25H24ClN3O3 | ['[15*]C1(C#N)CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1Cc2ccc(c(Cl)c2)OC/C=C/CCc2ccccc2C(=O)N1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1Cc2ccc(c(Cl)c2)OC/C=C/CCc2ccccc2C(=O)N1', ['6', '13']]] |
CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3cc(Cl)cc(Cl)c3)C2)cc1 | {
"ESOL (logS)": -11.689308000000002,
"LogP": 4.3282000000000025,
"Molecular Weight": 450.4100000000002,
"QED": 0.5781514375992916
} | C23H29Cl2N3O2 | ['[5*]N(C)C', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CC[C@H]([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[C@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)... |
Cc1cc(C)c(C(=O)N(C)CC(=O)N2CCOCC2)c(C)c1 | {
"ESOL (logS)": -4.7210938,
"LogP": 1.54266,
"Molecular Weight": 304.39000000000004,
"QED": 0.8509926184966958
} | C17H24N2O3 | ['[16*]c1c(C)cc(C)cc1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)cc1C', ['6', '16']]] |
CC(NC(=O)NCCc1ccc(Cl)cc1)c1nncn1C | {
"ESOL (logS)": -6.357249,
"LogP": 2.0713999999999997,
"Molecular Weight": 307.785,
"QED": 0.8880154803280426
} | C14H18ClN5O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', '[14*]c1nncn1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nncn1C', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
OC(COC(c1ccccc1)c1ccccc1)CN1CCCCC1 | {
"ESOL (logS)": -9.066624400000004,
"LogP": 3.639400000000003,
"Molecular Weight": 325.4520000000002,
"QED": 0.8434620238904162
} | C21H27NO2 | ['[4*]CC(O)C[4*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)Nc1ccc(OCc2ccc(OC(F)F)cc2)cc1 | {
"ESOL (logS)": -8.3312372,
"LogP": 3.825400000000002,
"Molecular Weight": 307.29599999999994,
"QED": 0.8821301349002835
} | C16H15F2NO3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC1CN(C(=O)C2CSc3ccccc32)CC1N1CCOCC1 | {
"ESOL (logS)": -4.4119578000000015,
"LogP": 2.0549999999999997,
"Molecular Weight": 332.46900000000016,
"QED": 0.8298540906273589
} | C18H24N2O2S | ['[5*]N1CC([15*])C(C)C1', '[1*]C(=O)C1CSc2ccccc21', '[5*]N1CCOCC1'] | [['[1*]C(=O)C1CSc2ccccc21', '[5*]N1CC([15*])C(C)C1', ['1', '5']], ['[5*]N1CCOCC1', '[5*]N1CC([15*])C(C)C1', ['5', '15']]] |
COc1ccc(Nc2ncccc2/N=C/c2nc3ccc(OC)cc3s2)cc1 | {
"ESOL (logS)": -9.450602600000003,
"LogP": 5.202700000000003,
"Molecular Weight": 390.46800000000013,
"QED": 0.4582112924106994
} | C21H18N4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncccc1/N=C/c1nc2ccc([16*])cc2s1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[14*]c1ncccc1/N=C/c1nc2ccc([16*])cc2s1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccc1/N=C/c1nc2ccc([16*])cc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC(C)Cc1ccc([C@@H]2[C@@H](C[NH3+])CCCN2C)cc1 | {
"ESOL (logS)": -5.8701216,
"LogP": 2.5099,
"Molecular Weight": 261.43299999999994,
"QED": 0.8868356647910369
} | C17H29N2+ | ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', '[13*][C@@H]1[C@@H]([15*])CCCN1C', '[8*]C[NH3+]'] | [['[8*]C[NH3+]', '[13*][C@@H]1[C@@H]([15*])CCCN1C', ['8', '15']], ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[13*][C@@H]1[C@@H]([15*])CCCN1C', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COc1ccccc1CNC(=O)CC1CSc2nc(C)cc(=O)n21 | {
"ESOL (logS)": -6.425209400000001,
"LogP": 1.9136199999999999,
"Molecular Weight": 345.42400000000004,
"QED": 0.8382701174468842
} | C17H19N3O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC1CSc2nc(C)cc(=O)n21'] | [['[1*]C(=O)CC1CSc2nc(C)cc(=O)n21', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccc2c(c1F)C(c1ccnnc1)NCC2 | {
"ESOL (logS)": -3.7689828000000003,
"LogP": 1.8593999999999997,
"Molecular Weight": 259.28400000000005,
"QED": 0.8939097833620531
} | C14H14FN3O | ['[3*]OC', '[16*]c1ccc2c(c1F)C(c1ccnnc1)NCC2'] | [['[3*]OC', '[16*]c1ccc2c(c1F)C(c1ccnnc1)NCC2', ['3', '16']]] |
Cc1ccc2nc(C(C)Nc3cc(C)nc4ccnn34)[nH]c2c1 | {
"ESOL (logS)": -5.6367028,
"LogP": 3.3955400000000004,
"Molecular Weight": 306.37300000000005,
"QED": 0.6083832413861704
} | C17H18N6 | ['[14*]c1nc2ccc(C)cc2[nH]1', '[4*]C([8*])C', '[5*]N[5*]', '[14*]c1cc(C)nc2ccnn12'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc2ccnn12', ['5', '14']], ['[4*]C([8*])C', '[14*]c1nc2ccc(C)cc2[nH]1', ['8', '14']]] |
CC1=C2C[C@@]3(C)C(=C[C@H](O)[C@@H](O)[C@@H]3C)C=C2OC1=O | {
"ESOL (logS)": -1.9847359999999996,
"LogP": 1.4514999999999998,
"Molecular Weight": 262.305,
"QED": 0.6484319381537011
} | C15H18O4 | ['CC1=C2C[C@@]3(C)C(=C[C@H](O)[C@@H](O)[C@@H]3C)C=C2OC1=O'] | [] |
CCN1C(=O)[C@H]2[C@@H](c3ccc(O)c(OC)c3)N[C@@](C)(C(=O)OC)[C@@H]2C1=O | {
"ESOL (logS)": -4.8294454,
"LogP": 0.5978999999999999,
"Molecular Weight": 362.3820000000001,
"QED": 0.5967280446780822
} | C18H22N2O6 | ['[8*]CC', '[10*]N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]([13*])(C)N[C@@H]2[13*]', '[16*]c1ccc(O)c([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[10*]N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]([13*])(C)N[C@@H]2[13*]', ['6', '13']], ['[8*]CC', '[10*]N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]([13*])(C)N[C@@H]2[13*]', ['8', '10']], ['[10*]N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]([13*... |
CN(c1ccccc1)C1CCN(C(=O)CSc2nncn2C)CC1 | {
"ESOL (logS)": -6.5677244,
"LogP": 2.0346,
"Molecular Weight": 345.47200000000004,
"QED": 0.7763716324458667
} | C17H23N5OS | ['[5*]N([5*])C', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncn1C'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
O=C(NCC1CCCCC1)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -5.992402800000001,
"LogP": 2.9049000000000014,
"Molecular Weight": 262.30899999999997,
"QED": 0.669454364438186
} | C14H18N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
O=C1NC2(C(=O)N1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1-c1ccccc12 | {
"ESOL (logS)": -5.832124000000002,
"LogP": 3.5047000000000024,
"Molecular Weight": 424.8650000000001,
"QED": 0.6379757529070742
} | C21H13ClN2O4S | ['O=C1NC2(C(=O)N1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1-c1ccccc12'] | [] |
O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccccc2F)oc1N1CCCCC1 | {
"ESOL (logS)": -7.7765426000000035,
"LogP": 4.442900000000003,
"Molecular Weight": 404.4380000000003,
"QED": 0.6016848097910518
} | C20H18F2N2O3S | ['[14*]c1nc(S(=O)(=O)c2ccc(F)cc2)c([14*])o1', '[16*]c1ccccc1F', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[14*]c1nc(S(=O)(=O)c2ccc(F)cc2)c([14*])o1', ['5', '14']], ['[14*]c1nc(S(=O)(=O)c2ccc(F)cc2)c([14*])o1', '[16*]c1ccccc1F', ['14', '16']]] |
COc1ccc(C(=O)/C=C/c2ccc(O)c(OC)c2)c(OC)c1 | {
"ESOL (logS)": -7.920772400000001,
"LogP": 3.3141000000000016,
"Molecular Weight": 314.33700000000005,
"QED": 0.6543551223607273
} | C18H18O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c([16*])c1', ['7', '7']]] |
O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO | {
"ESOL (logS)": -6.845465400000001,
"LogP": 2.699000000000001,
"Molecular Weight": 431.4670000000001,
"QED": 0.6895170401737285
} | C25H22FN3O3 | ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N1CC(=O)N2[C@H](C1)[C@@H]([15*])[C@@H]2[13*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccnc1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CC(=O)N2[C@H](C1)[C@@H]([15*])[C@@H]2[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CO', '[5*]N1CC(=O)N2[C@H](C1)[C@@H]([15*])[C@@H]2[13*]', ['8', '13']], ['[5*]N1CC(=O)N2[C@H](C1)[C@@H]([15*])[C@@H]2[13*]', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[16*]c1ccc([1... |
O=C(NCCc1ccccc1)N1c2ccccc2Sc2ccccc21 | {
"ESOL (logS)": -7.312229000000003,
"LogP": 5.241600000000004,
"Molecular Weight": 346.4550000000001,
"QED": 0.7030700978008277
} | C21H18N2OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[5*]N1c2ccccc2Sc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1c2ccccc2Sc2ccccc21', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1CN(C(=O)c2cc3ccccc3o2)CCN1C(=O)Nc1ccccc1F | {
"ESOL (logS)": -5.909412400000001,
"LogP": 3.950300000000003,
"Molecular Weight": 381.40700000000004,
"QED": 0.7309715213532815
} | C21H20FN3O3 | ['[5*]N1CCN([5*])C(C)C1', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])C(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])C(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']]] |
CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3cccs3)cc21 | {
"ESOL (logS)": -8.283410400000001,
"LogP": 3.0413000000000014,
"Molecular Weight": 400.5470000000001,
"QED": 0.807756109834344
} | C16H20N2O4S3 | ['[12*]S(=O)(=O)CCC', '[5*]N1CCCc2ccc([16*])cc21', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[5*]N1CCCc2ccc([16*])cc21', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCCc2ccc([16*])cc21', ['5', '16']]] |
CC(=O)c1ccc(C(=O)N(C)Cc2ccccn2)cc1 | {
"ESOL (logS)": -5.8760912,
"LogP": 2.556400000000001,
"Molecular Weight": 268.316,
"QED": 0.800665385401047
} | C16H16N2O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CC(C)c1ccc(NC(=O)CSc2ncc3c(n2)CC(C)(C)CC3=O)cc1 | {
"ESOL (logS)": -8.347922400000003,
"LogP": 4.4859000000000036,
"Molecular Weight": 383.51700000000017,
"QED": 0.6084557415845339
} | C21H25N3O2S | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncc2c(n1)CC(C)(C)CC2=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncc2c(n1)CC(C)(C)CC2=O', ['11', '14']]] |
CNC(=O)CNS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C | {
"ESOL (logS)": -5.1095196000000005,
"LogP": 1.2529999999999997,
"Molecular Weight": 298.4080000000001,
"QED": 0.8782891845358377
} | C14H22N2O3S | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)c(C)c(C)c(C)c1C'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)c(C)c(C)c(C)c1C', ['5', '12']]] |
COc1nc(C)c(CNCc2ccccc2OC)s1 | {
"ESOL (logS)": -7.347805,
"LogP": 2.7585200000000007,
"Molecular Weight": 278.377,
"QED": 0.8821081424048309
} | C14H18N2O2S | ['[3*]OC', '[14*]c1nc(C)c([14*])s1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[14*]c1nc(C)c([14*])s1', ['3', '14']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(=O)O[C@@H]1/C=C/[C@@](C)(CCC=C(C)C)C/C=C(/CO)C(=O)/C=C/[C@@]1(C)O | {
"ESOL (logS)": -7.570447600000003,
"LogP": 3.425700000000003,
"Molecular Weight": 376.4930000000001,
"QED": 0.5672705685602331
} | C22H32O5 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@@H]1/C=C/[C@]([15*])(C)C/C=C(/CO)C(=O)/C=C/[C@@]1(C)O', '[7*]=CCC[8*]', '[7*]=C(C)C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1/C=C/[C@]([15*])(C)C/C=C(/CO)C(=O)/C=C/[C@@]1(C)O', ['3', '15']], ['[7*]=CCC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CCC[8*]', '[15*][C@@H]1/C=C/[C@]([15*])(C)C/C=C(/CO)C(=O)/C=C/[C@@]1(C)O', ['8', '15']]] |
O=C(NCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -7.284299000000001,
"LogP": 2.5484,
"Molecular Weight": 419.48500000000024,
"QED": 0.4896310739021835
} | C23H25N5O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN2Cc3[nH]c4ccccc4c3CC2C1', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN2Cc3[nH]c4ccccc4c3CC2C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[N+](=O)[O-]', ['6', '16']]] |
CC1CN(C(=O)COCc2nc(-c3cccnc3)no2)CC(C)O1 | {
"ESOL (logS)": -5.947552000000001,
"LogP": 1.2839999999999998,
"Molecular Weight": 332.3600000000001,
"QED": 0.8143927303515485
} | C16H20N4O4 | ['[5*]N1CC(C)OC(C)C1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
Cc1nc(CC2CCCN(C(=O)c3cn(C)nc3C(C)(C)C)C2)no1 | {
"ESOL (logS)": -5.383241000000001,
"LogP": 2.503920000000001,
"Molecular Weight": 345.4470000000001,
"QED": 0.8540413259537833
} | C18H27N5O2 | ['[14*]c1noc(C)n1', '[8*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
c1ccc(-c2nccc(N3CCc4cncnc4C3)n2)cc1 | {
"ESOL (logS)": -4.3565894,
"LogP": 2.4963000000000006,
"Molecular Weight": 289.3419999999999,
"QED": 0.7252373116351944
} | C17H15N5 | ['[16*]c1ccccc1', '[14*]c1ccnc([14*])n1', '[5*]N1CCc2cncnc2C1'] | [['[5*]N1CCc2cncnc2C1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(C(=O)NCc2ccc(N3CCCC(C(N)=O)C3)cc2)o1 | {
"ESOL (logS)": -6.659171800000001,
"LogP": 2.2197199999999997,
"Molecular Weight": 341.4110000000001,
"QED": 0.8726202498765367
} | C19H23N3O3 | ['[14*]c1ccc(C)o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCCC([15*])C1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(C)o1', ['6', '14']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nn2cc(C(=O)N3CCCc4ccccc43)nc2s1 | {
"ESOL (logS)": -3.7959988000000005,
"LogP": 2.6922200000000007,
"Molecular Weight": 298.371,
"QED": 0.6938174856071683
} | C15H14N4OS | ['[14*]c1cn2nc(C)sc2n1', '[1*]C([6*])=O', '[5*]N1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cn2nc(C)sc2n1', ['6', '14']]] |
CCN1CCN(c2nc(Nc3ccccc3)nc(Nc3ccc(Nc4c5ccc(Cl)cc5nc5ccc(OC)cc45)cc3)n2)CC1 | {
"ESOL (logS)": -14.354317400000003,
"LogP": 7.607700000000007,
"Molecular Weight": 632.172,
"QED": 0.13815563617748539
} | C35H34ClN9O | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', ['3', '16']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1... |
O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2c(Cl)cccc21 | {
"ESOL (logS)": -4.940647599999999,
"LogP": 2.0606999999999998,
"Molecular Weight": 329.743,
"QED": 0.7527230053277914
} | C16H12ClN3O3 | ['[8*]CC(=O)N/N=C1\\C(=O)Nc2c(Cl)cccc21', '[16*]c1ccc(O)cc1'] | [['[8*]CC(=O)N/N=C1\\C(=O)Nc2c(Cl)cccc21', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CCOC(=O)C1CCCN(CC(=O)c2ccc(OC)c(N)c2)C1 | {
"ESOL (logS)": -6.8975878,
"LogP": 1.7352,
"Molecular Weight": 320.38900000000007,
"QED": 0.4882762443353313
} | C17H24N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[4*]CC([6*])=O', '[16*]c1ccc([16*])c(N)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']]] |
CC(C)N1CCc2c(sc(NC(=O)C(C)(C)C)c2-c2nc3ccccc3s2)C1 | {
"ESOL (logS)": -7.867211400000004,
"LogP": 5.775900000000005,
"Molecular Weight": 413.61200000000014,
"QED": 0.5922100608042129
} | C22H27N3OS2 | ['[4*]C(C)C', '[5*]N1CCc2c(sc([14*])c2[16*])C1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['5', '14']], ['[14*]c1nc2ccccc2s1', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['14', '16']]] |
CNC(=O)Oc1cc2c(cc1C(C)(C)C)CCC2 | {
"ESOL (logS)": -3.9258256000000005,
"LogP": 3.1910000000000016,
"Molecular Weight": 247.33799999999994,
"QED": 0.8273076992223872
} | C15H21NO2 | ['[5*]NC', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1cc2c(cc1[16*])CCC2', '[8*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc2c(cc1[16*])CCC2', ['3', '16']], ['[8*]C(C)(C)C', '[16*]c1cc2c(cc1[16*])CCC2', ['8', '16']]] |
CC(=O)c1cc(C(=O)Nc2cccnc2-n2ccnc2C)n(C)c1 | {
"ESOL (logS)": -5.835352800000001,
"LogP": 2.3691200000000006,
"Molecular Weight": 323.3560000000001,
"QED": 0.7473666267968215
} | C17H17N5O2 | ['[6*]C(C)=O', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[9*]n1ccnc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])cn1C', ['6', '16']], ['[9*]n1ccnc1C', '[14*]c1ncccc1[16*]', ['9', '14']]] |
CCOC(=O)c1cc2ccc(O)cc2s1 | {
"ESOL (logS)": -4.121711000000001,
"LogP": 2.7836000000000007,
"Molecular Weight": 222.265,
"QED": 0.7945994034612912
} | C11H10O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc2ccc(O)cc2s1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc2ccc(O)cc2s1', ['6', '14']]] |
CCC12CSc3nc(Cl)ccc3N1C(=O)C(=O)N2C | {
"ESOL (logS)": -3.2659154,
"LogP": 1.7519999999999998,
"Molecular Weight": 297.76700000000005,
"QED": 0.5852862167960794
} | C12H12ClN3O2S | ['[8*]CC', '[13*]C12CSc3nc(Cl)ccc3N1C(=O)C(=O)N2C'] | [['[8*]CC', '[13*]C12CSc3nc(Cl)ccc3N1C(=O)C(=O)N2C', ['8', '13']]] |
COc1cc(Br)c(NC(=O)CC(C)C)cc1OC | {
"ESOL (logS)": -7.410476000000001,
"LogP": 3.4509000000000016,
"Molecular Weight": 316.19500000000005,
"QED": 0.9049047718061979
} | C13H18BrNO3 | ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC(C)C', '[3*]OC'] | [['[1*]C(=O)CC(C)C', '[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']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Br)cc1[16*]', ['5', '16']]] |
COc1ccc2nc(NC(=O)c3ccccn3)sc2c1 | {
"ESOL (logS)": -5.2929196,
"LogP": 2.9522000000000004,
"Molecular Weight": 285.32800000000003,
"QED": 0.8032453709676134
} | C14H11N3O2S | ['[3*]OC', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
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