smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1noc(C)c1CCCNC(=O)Nc1ccc(F)cc1F | {
"ESOL (logS)": -7.221841400000001,
"LogP": 3.3239400000000012,
"Molecular Weight": 309.31600000000003,
"QED": 0.832578597686119
} | C15H17F2N3O2 | ['[16*]c1c(C)noc1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[4*]CCC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CN(C)c1ccc([C@@H]2c3cc(O)ccc3[C@H]3NCCC[C@H]32)cc1 | {
"ESOL (logS)": -5.198207000000002,
"LogP": 3.644400000000002,
"Molecular Weight": 308.425,
"QED": 0.8888236686911072
} | C20H24N2O | ['[5*]N(C)C', '[16*]c1ccc([C@@H]2c3cc(O)ccc3[C@H]3NCCC[C@@H]23)cc1'] | [['[5*]N(C)C', '[16*]c1ccc([C@@H]2c3cc(O)ccc3[C@H]3NCCC[C@@H]23)cc1', ['5', '16']]] |
CCC(Cc1ccc(O)cc1)c1ccc(O)cn1 | {
"ESOL (logS)": -6.012830200000002,
"LogP": 3.2291000000000016,
"Molecular Weight": 243.306,
"QED": 0.8664109126703275
} | C15H17NO2 | ['[8*]CC([8*])CC', '[16*]c1ccc(O)cc1', '[14*]c1ccc(O)cn1'] | [['[8*]CC([8*])CC', '[14*]c1ccc(O)cn1', ['8', '14']], ['[8*]CC([8*])CC', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CCS(=O)(=O)N1CCCN(C(=O)NC(C)(C)C)CC1 | {
"ESOL (logS)": -3.399482400000001,
"LogP": 0.8519000000000001,
"Molecular Weight": 291.4170000000001,
"QED": 0.8198445978594231
} | C12H25N3O3S | ['[12*]S(=O)(=O)CC', '[5*]N1CCCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']]] |
c1ccc2c(c1)OCC(C1=NCCN1)(C1CCCC1)O2 | {
"ESOL (logS)": -4.183312599999999,
"LogP": 2.3884999999999996,
"Molecular Weight": 272.34799999999996,
"QED": 0.8986243260159474
} | C16H20N2O2 | ['[13*]C1(C2=NCCN2)COc2ccccc2O1', '[15*]C1CCCC1'] | [['[13*]C1(C2=NCCN2)COc2ccccc2O1', '[15*]C1CCCC1', ['13', '15']]] |
CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H]5CC[C@H](C(C)(C)O)OC5)CC[C@@]4(C)C3=CC[C@H]2C1(C)C | {
"ESOL (logS)": -9.238222600000007,
"LogP": 7.00950000000001,
"Molecular Weight": 498.7480000000004,
"QED": 0.42530220808607827
} | C32H50O4 | ['[1*]C(C)=O', '[3*]O[3*]', '[13*][C@H]1CC[C@H]([C@H]2CC[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H]([15*])CC[C@]5(C)C4=CC[C@]23C)CO1', '[8*]C(C)(C)O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1CC[C@H]([C@H]2CC[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H]([15*])CC[C@]5(C)C4=CC[C@]23C)CO1', ['3', '15']], ['[8*]C(C)(C)O', '[13*][C@H]1CC[C@H]([C@H]2CC[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H]([15*])CC[C@]5(C)C4=CC[C@]23C)CO1', ['8', '13']]] |
COc1ccc(-c2ccc(NC(=O)Nc3ccc(F)c(C)c3)cc2)c2c(N)noc12 | {
"ESOL (logS)": -8.053371000000002,
"LogP": 5.177120000000002,
"Molecular Weight": 406.4170000000002,
"QED": 0.4334849625056735
} | C22H19FN4O3 | ['[3*]OC', '[16*]c1ccc([16*])c2c(N)noc12', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c2c(N)noc12', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C)c1', ['5', '16']], ['[16*]c1ccc([16*])c2c(N)noc12', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Brc1cnc2c(NCc3ccncc3)cc(-c3ccccc3)cn12 | {
"ESOL (logS)": -7.827085200000002,
"LogP": 4.770900000000003,
"Molecular Weight": 379.2610000000001,
"QED": 0.5554697652786905
} | C19H15BrN4 | ['[16*]c1cc([16*])c2ncc(Br)n2c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ncc(Br)n2c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[16*]c1cc([16*])c2ncc(Br)n2c1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1n[nH]c2ncc(C(=O)NCC(=O)OCc3ccccc3)cc12 | {
"ESOL (logS)": -6.184805599999999,
"LogP": 1.7395199999999995,
"Molecular Weight": 324.34,
"QED": 0.6968288365803453
} | C17H16N4O3 | ['[16*]c1cnc2[nH]nc(C)c2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2[nH]nc(C)c2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Cn1cnc2cc(F)ccc2c1=O)NCCOc1ccc(F)cc1 | {
"ESOL (logS)": -7.2898954,
"LogP": 1.8699,
"Molecular Weight": 359.33200000000005,
"QED": 0.6822206187619364
} | C18H15F2N3O3 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2cc(F)ccc2c1=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2cc(F)ccc2c1=O', ['8', '9']]] |
CN1CCCC1CCNc1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)nn(C)c2n1 | {
"ESOL (logS)": -11.419613600000002,
"LogP": 5.728400000000004,
"Molecular Weight": 556.568,
"QED": 0.25166141643840517
} | C27H28F4N8O | ['[13*]C1CCCN1C', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1ncc2c([14*])nn(C)c2n1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2c([14*])nn(C)c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[4*]CC[8*]', '[13*]C1... |
COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OC)c(OC)c2)ccc1O | {
"ESOL (logS)": -10.220982400000004,
"LogP": 4.155600000000004,
"Molecular Weight": 382.41200000000015,
"QED": 0.40517497169683453
} | C22H22O6 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[7*]=CC(=[7*])O', '[7*]=CC(=O)C=[7*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc(O)c([16*])c1', '[7*]=CC(=[7*])O', ['7', '7']], ['[7*]=CC(=[7*])O', '[7*]=CC(=O)C=[7*]', ['7', '7']], ['[7*]=CC(=O)C=[7*]', '[7*]=Cc1ccc([1... |
NC(=O)C1CCN(C(=O)c2ccccc2OCc2ccc(F)cc2)C1 | {
"ESOL (logS)": -6.880517000000001,
"LogP": 2.3521,
"Molecular Weight": 342.37000000000006,
"QED": 0.9064567145015208
} | C19H19FN2O3 | ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1nn(C)cc1C(=O)Nc1nnc(-c2ccsc2)o1 | {
"ESOL (logS)": -5.2282528,
"LogP": 1.7925,
"Molecular Weight": 305.319,
"QED": 0.789307875642507
} | C12H11N5O3S | ['[3*]OC', '[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nn(C)cc1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccsc1', ['14', '16']]] |
Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3ccccc32)cc1 | {
"ESOL (logS)": -10.789369800000003,
"LogP": 4.406940000000003,
"Molecular Weight": 448.5480000000002,
"QED": 0.3899721098688175
} | C24H24N4O3S | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cc([16*])c2ccccc21', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])c2ccccc21',... |
Cc1ccc(CC(=O)NCc2nnc(-c3scnc3C)o2)cc1 | {
"ESOL (logS)": -6.795430600000002,
"LogP": 2.668840000000001,
"Molecular Weight": 328.3970000000001,
"QED": 0.7785630855090468
} | C16H16N4O2S | ['[16*]c1ccc(C)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[14*]c1scnc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1scnc1C', ['14', '14']]] |
COc1cc(NC(=O)c2ccoc2C)ccc1N1CCCC1=O | {
"ESOL (logS)": -6.293617800000002,
"LogP": 2.975720000000001,
"Molecular Weight": 314.3410000000002,
"QED": 0.9414586114448932
} | C17H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1C', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]] |
CCCCCCCCOc1ccc(-c2ccc(C(=O)Nc3ccccc3C(F)(F)C(F)(F)P(=O)(O)O)cc2)cc1 | {
"ESOL (logS)": -18.580291600000002,
"LogP": 8.207500000000005,
"Molecular Weight": 581.5430000000002,
"QED": 0.10132784392327789
} | C29H32F4NO5P | ['[4*]CCCCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)C(F)(F)P(=O)(O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)C(F)(F)P(=O)(O)O', '[16*]c1ccccc1[16*]', ['8', '16']], ['[16*... |
O=C1NCCn2c(-c3cc4c(s3)CCNC4)nc3cc(F)cc1c32 | {
"ESOL (logS)": -3.6854638,
"LogP": 2.293,
"Molecular Weight": 342.39900000000006,
"QED": 0.7133574731631163
} | C17H15FN4OS | ['[14*]c1nc2cc(F)cc3c2n1CCNC3=O', '[14*]c1cc2c(s1)CCNC2'] | [['[14*]c1nc2cc(F)cc3c2n1CCNC3=O', '[14*]c1cc2c(s1)CCNC2', ['14', '14']]] |
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1 | {
"ESOL (logS)": -9.1143866,
"LogP": 1.2143000000000008,
"Molecular Weight": 383.4480000000001,
"QED": 0.38562788355069605
} | C21H25N3O4 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H](C[8*])CC(=O)NO', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)[C@H](C[8*])CC(=O)NO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)[C@H](C[8*])CC(=O)NO', '[16*]c1ccccc1', ['8', '16']]] |
O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCOCC1)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1 | {
"ESOL (logS)": -10.755753200000004,
"LogP": 4.707000000000004,
"Molecular Weight": 542.6360000000002,
"QED": 0.35019927148247226
} | C31H34N4O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N1CCOCC1', '[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1ccoc1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[9*]n1c([14*])nc2cc([16*... |
O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)S(=O)(=O)N1 | {
"ESOL (logS)": -12.628224400000004,
"LogP": 5.401800000000005,
"Molecular Weight": 654.6920000000002,
"QED": 0.2049223672443434
} | C31H25F3N4O5S2 | ['[13*]C1CC(=O)NS1(=O)=O', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1', '[14*]c1nc2cc([16*])ccc2[nH]1', '[8*]C(F)(F)F'] | [['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C([8*])C[8*]', '[14*]c1nc2cc([16*])ccc2[nH]1', ['8', '14']], ['[4*]C([8*])C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1nc2cc([16*])ccc2[nH]1', ['8', '16']], ['[13*]C1CC(=O)NS1(=O)... |
CC1(C)CCCN1C(=O)Cn1cnc2ccccc2c1=O | {
"ESOL (logS)": -3.957576400000001,
"LogP": 1.7975000000000003,
"Molecular Weight": 285.3470000000001,
"QED": 0.8451289697272281
} | C16H19N3O2 | ['[5*]N1CCCC1(C)C', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
CC1=C(C=O)C(C)(C)[C@@H](O)[C@H](O)C1 | {
"ESOL (logS)": -1.8039619999999996,
"LogP": 0.6535,
"Molecular Weight": 184.23499999999999,
"QED": 0.5882872591152943
} | C10H16O3 | ['CC1=C(C=O)C(C)(C)[C@@H](O)[C@H](O)C1'] | [] |
CC1=NC2(CCN(c3c(Cl)cncc3-c3ccc4c(c3)CS(=O)(=O)N4C)CC2)C(=O)N1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -6.3020052000000035,
"LogP": 3.2021000000000006,
"Molecular Weight": 573.9810000000004,
"QED": 0.5636706251310415
} | C23H23ClF3N5O5S | ['[5*]N1CCC2(CC1)N=C(C)NC2=O', '[16*]c1cncc(Cl)c1[16*]', '[16*]c1ccc2c(c1)CS(=O)(=O)N2C', 'O=C(O)C(F)(F)F'] | [['[5*]N1CCC2(CC1)N=C(C)NC2=O', '[16*]c1cncc(Cl)c1[16*]', ['5', '16']], ['[16*]c1cncc(Cl)c1[16*]', '[16*]c1ccc2c(c1)CS(=O)(=O)N2C', ['16', '16']]] |
O=C1c2ccccc2C(=O)N1CCCCCCn1ccnc1 | {
"ESOL (logS)": -8.3256306,
"LogP": 2.739700000000001,
"Molecular Weight": 297.3579999999999,
"QED": 0.5830444016266839
} | C17H19N3O2 | ['[10*]N1C(=O)c2ccccc2C1=O', '[8*]CCCCCC[8*]', '[9*]n1ccnc1'] | [['[8*]CCCCCC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]CCCCCC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
Cn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ccn1 | {
"ESOL (logS)": -9.387811400000002,
"LogP": 5.471300000000003,
"Molecular Weight": 472.40200000000004,
"QED": 0.3758262900990108
} | C22H16F4N6O2 | ['[14*]c1nncn1C', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', ... |
Cc1nc(C(=O)C(C)(C)Oc2ccc(SCCCCCc3ccccc3)cc2)sc1CCCC(=O)O | {
"ESOL (logS)": -18.402221800000007,
"LogP": 7.404220000000007,
"Molecular Weight": 525.7360000000003,
"QED": 0.12650211951704135
} | C29H35NO4S2 | ['[14*]c1nc(C)c([14*])s1', '[4*]C(C)(C)C([6*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[4*]CCCCC[8*]', '[16*]c1ccccc1', '[8*]CCCC(=O)O'] | [['[3*]O[3*]', '[4*]C(C)(C)C([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCCC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C(C)(C)C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[8*]CCCC(=O)O', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[4*]CCCCC[8*]', '[16*]c1ccccc1', ['8', '16']... |
O=C(/C=C/c1ccc2ccccc2c1)NCc1ccc(C(=O)NCCc2ccccc2)cc1 | {
"ESOL (logS)": -11.429538800000003,
"LogP": 5.141900000000003,
"Molecular Weight": 434.5390000000002,
"QED": 0.37730391098264
} | C29H26N2O2 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2ccccc2c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2ccccc2c1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1... |
CN1CCN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)CC1 | {
"ESOL (logS)": -6.670011200000003,
"LogP": 2.533100000000001,
"Molecular Weight": 451.96100000000024,
"QED": 0.6544750610925795
} | C18H18ClN5O3S2 | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2nsnc12'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2nsnc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
O=C(CCOc1ccc2ccccc2c1)N1CCCC1 | {
"ESOL (logS)": -6.373525800000001,
"LogP": 3.2311000000000023,
"Molecular Weight": 269.344,
"QED": 0.8525126878518484
} | C17H19NO2 | ['[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']]] |
COc1ccc2[nH]c(C(=O)OCCCCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1 | {
"ESOL (logS)": -20.605400800000005,
"LogP": 5.3780000000000046,
"Molecular Weight": 662.784,
"QED": 0.07693146452616885
} | C36H46N4O8 | ['[3*]OC', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCCCCCCC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', '[3*]OC', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(C)=O', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCCCC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['3', '... |
Br.NC1=NC2CS(=O)(=O)CC2S1 | {
"ESOL (logS)": -1.0062793999999997,
"LogP": -0.20860000000000012,
"Molecular Weight": 273.17699999999996,
"QED": 0.6626565411342291
} | C5H9BrN2O2S2 | ['Br', 'NC1=NC2CS(=O)(=O)CC2S1'] | [] |
CNC(=O)c1ccc(NC(=O)COc2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1 | {
"ESOL (logS)": -8.371233,
"LogP": 2.9776000000000007,
"Molecular Weight": 442.47500000000014,
"QED": 0.47801934025013765
} | C25H22N4O4 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nn(C)c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nn(C)c(=O)c2ccccc12... |
CC(C)c1nccc(C2CC(=O)Nc3c2c(-c2ccccn2)nn3C)n1 | {
"ESOL (logS)": -5.565990000000001,
"LogP": 2.869600000000001,
"Molecular Weight": 348.41,
"QED": 0.7864674322814675
} | C19H20N6O | ['[8*]C(C)C', '[14*]c1nccc(C2CC(=O)Nc3c2c([14*])nn3C)n1', '[14*]c1ccccn1'] | [['[8*]C(C)C', '[14*]c1nccc(C2CC(=O)Nc3c2c([14*])nn3C)n1', ['8', '14']], ['[14*]c1nccc(C2CC(=O)Nc3c2c([14*])nn3C)n1', '[14*]c1ccccn1', ['14', '14']]] |
COc1cc(OC)cc(C(=O)Nc2nnc3n2CCS3)c1 | {
"ESOL (logS)": -5.2129304,
"LogP": 1.6533,
"Molecular Weight": 306.34700000000004,
"QED": 0.9251979506856768
} | C13H14N4O3S | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc2n1CCS2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc2n1CCS2', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']]] |
COc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCSCC3)c(O)nc2c1 | {
"ESOL (logS)": -6.492198000000002,
"LogP": 2.8287000000000013,
"Molecular Weight": 414.5350000000002,
"QED": 0.6971232654256938
} | C20H26N6O2S | ['[3*]OC', '[16*]c1ccc2cc([16*])c(O)nc2c1', '[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', '[8*]C(C)(C)C', '[5*]N1CCSCC1'] | [['[3*]OC', '[16*]c1ccc2cc([16*])c(O)nc2c1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N1CCSCC1', ['4', '5']], ['[8*]C(C)(C)C', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc2cc([16*])c(O)nc2c1', ['8', '16']]] |
COc1nc(-c2cn3c(n2)[C@H](c2ccccc2C(F)(F)F)CCC3)ccc1-n1cnc(C)c1 | {
"ESOL (logS)": -8.612663200000004,
"LogP": 5.392320000000004,
"Molecular Weight": 453.46800000000025,
"QED": 0.4156716951487853
} | C24H22F3N5O | ['[3*]OC', '[14*]c1ccc([16*])c([14*])n1', '[14*]c1cn2c(n1)[C@H](c1ccccc1[16*])CCC2', '[8*]C(F)(F)F', '[9*]n1cnc(C)c1'] | [['[3*]OC', '[14*]c1ccc([16*])c([14*])n1', ['3', '14']], ['[8*]C(F)(F)F', '[14*]c1cn2c(n1)[C@H](c1ccccc1[16*])CCC2', ['8', '16']], ['[9*]n1cnc(C)c1', '[14*]c1ccc([16*])c([14*])n1', ['9', '16']], ['[14*]c1ccc([16*])c([14*])n1', '[14*]c1cn2c(n1)[C@H](c1ccccc1[16*])CCC2', ['14', '14']]] |
Cc1cc(NCC(O)c2ccccn2)nc(-c2ccccc2O)n1 | {
"ESOL (logS)": -6.644497200000002,
"LogP": 2.6981200000000016,
"Molecular Weight": 322.36800000000005,
"QED": 0.6688458896337435
} | C18H18N4O2 | ['[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1ccccn1', '[16*]c1ccccc1O'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[4*]CC([8*])O', '[14*]c1ccccn1', ['8', '14']], ['[14*]c1cc(C)nc([14*])n1', '[16*]c1ccccc1O', ['14', '16']]] |
N#Cc1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1 | {
"ESOL (logS)": -6.344000400000001,
"LogP": 4.306080000000002,
"Molecular Weight": 285.35,
"QED": 0.5788491818511241
} | C19H15N3 | ['[16*]c1c[nH]c2cc(C#N)ccc12', '[8*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[8*]CC[8*]', '[16*]c1c[nH]c2cc(C#N)ccc12', ['8', '16']], ['[8*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CCCCCCCCCCCCCCCCOS(=O)(=O)CCC[N+](C)(C)C.[Cl-] | {
"ESOL (logS)": -19.019402000000003,
"LogP": 2.9144000000000023,
"Molecular Weight": 442.1500000000002,
"QED": 0.16559831434601244
} | C22H48ClNO3S | ['[4*]CCCCCCCCCCCCCCCC', '[3*]OS(=O)(=O)CCC[4*]', '[5*][N+](C)(C)C', '[Cl-]'] | [['[3*]OS(=O)(=O)CCC[4*]', '[4*]CCCCCCCCCCCCCCCC', ['3', '4']], ['[3*]OS(=O)(=O)CCC[4*]', '[5*][N+](C)(C)C', ['4', '5']]] |
CC[C@H](C)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N(C)[C@H](C(=O)N[C@@H](C(=O)NC(CO)C(N)=O)[C@@H](C)CC)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | {
"ESOL (logS)": -30.676934000000003,
"LogP": 3.491900000000011,
"Molecular Weight": 861.135,
"QED": 0.04776031465534833
} | C45H76N6O10 | ['[1*]C(=O)[C@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)CCCCCCCCCCCCCCC([1*])=O', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])[C@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[4*]C(CO)C(N)=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCCCCCCCCCCCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCCCCCCCCCCCC([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*... |
CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](CCN2CCOCC2)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | {
"ESOL (logS)": -16.643367000000005,
"LogP": 5.436600000000006,
"Molecular Weight": 680.6950000000004,
"QED": 0.30061567879900497
} | C33H43Cl2N3O6S | ['[4*]C[C@@H]([8*])CC', '[5*]N([5*])C', '[12*]S(=O)(=O)C1CC1', '[10*]N1C(=O)C([15*])([15*])C[C@H]([15*])[C@H]1[13*]', '[4*]CC[8*]', '[5*]N1CCOCC1', '[8*]CC(=O)O', '[16*]c1cccc(Cl)c1', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[C@@H]([8*])CC', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[4*]C[C@@H]([8*])CC', '[10*]N1C(=O)C([15*])([15*])C[C@H]([15*])[C@H]1[13*]', ['8', '10']], ['[4*]CC[8*]', '[10*]N1C(=O)C([15*])([15*])C[C@H]([15*])[C@H]1[13*]', ['8',... |
CCc1ncnc2c1CCN(C(=O)C1CCCC1)CC2 | {
"ESOL (logS)": -4.175488,
"LogP": 2.1563999999999997,
"Molecular Weight": 273.38,
"QED": 0.8292323635031682
} | C16H23N3O | ['[8*]CC', '[5*]N1CCc2ncnc([14*])c2CC1', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ncnc([14*])c2CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[8*]CC', '[5*]N1CCc2ncnc([14*])c2CC1', ['8', '14']]] |
Cn1nc(CC(=O)NC2CCCC2)c2ccccc2c1=O | {
"ESOL (logS)": -4.466075399999999,
"LogP": 1.5347999999999997,
"Molecular Weight": 285.34700000000004,
"QED": 0.929973374662372
} | C16H19N3O2 | ['[14*]c1nn(C)c(=O)c2ccccc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1nn(C)c(=O)c2ccccc12', ['8', '14']]] |
Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCS(C)(=O)=O)c2n1 | {
"ESOL (logS)": -7.214133600000002,
"LogP": 2.25152,
"Molecular Weight": 448.98000000000025,
"QED": 0.5913815198867413
} | C20H25ClN6O2S | ['[9*]n1c([14*])nc2c([14*])nc(C)nc21', '[5*]N1CCN(C)CC1', '[16*]c1ccccc1Cl', '[8*]CCS(C)(=O)=O'] | [['[5*]N1CCN(C)CC1', '[9*]n1c([14*])nc2c([14*])nc(C)nc21', ['5', '14']], ['[8*]CCS(C)(=O)=O', '[9*]n1c([14*])nc2c([14*])nc(C)nc21', ['8', '9']], ['[9*]n1c([14*])nc2c([14*])nc(C)nc21', '[16*]c1ccccc1Cl', ['14', '16']]] |
O=C(NCC(=O)N1CCCC1)c1cccc(-c2cn[nH]c2)c1 | {
"ESOL (logS)": -5.2199522,
"LogP": 1.4288999999999992,
"Molecular Weight": 298.346,
"QED": 0.8960128414145676
} | C16H18N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1', '[16*]c1cccc([16*])c1', '[16*]c1cn[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cn[nH]c1', ['16', '16']]] |
COC[C@H](C)Oc1nc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)ncc1Cl | {
"ESOL (logS)": -8.4661476,
"LogP": 2.2282,
"Molecular Weight": 435.86800000000017,
"QED": 0.6336295302442623
} | C19H22ClN5O5 | ['[3*]OC', '[4*]C[C@@H]([4*])C', '[3*]O[3*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCc2cc([16*])c(C=O)nc21', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCc2cc([16*])c(C=O)nc21', ['1', '5']], ['[3*]OC', '[4*]C[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc(Cl)c([14*])n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[... |
N#Cc1ccc(CN(Cc2cc(-c3ccccc3)on2)C(CCC(N)=O)C(N)=O)cc1 | {
"ESOL (logS)": -10.771282200000002,
"LogP": 2.334879999999999,
"Molecular Weight": 417.4690000000003,
"QED": 0.5188688420296481
} | C23H23N5O3 | ['[16*]c1ccc(C#N)cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccccc1', '[4*]C(CCC(N)=O)C(N)=O'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(CCC(N)=O)C(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)... | {
"ESOL (logS)": -48.31624010000003,
"LogP": -6.140929999999962,
"Molecular Weight": 2018.2300000000016,
"QED": 0.007299970147727027
} | C89H120N26O25S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)[C@@H](... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)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(C)C', '[5*]N[5*]', ['1', '5']]... |
O=C(O)c1ccccc1/N=C\c1ccc(O)c(O)c1 | {
"ESOL (logS)": -4.797277,
"LogP": 2.5466000000000015,
"Molecular Weight": 257.24499999999995,
"QED": 0.5818297639619143
} | C14H11NO4 | ['[6*]C(=O)O', '[16*]c1ccccc1/N=C\\c1ccc(O)c(O)c1'] | [['[6*]C(=O)O', '[16*]c1ccccc1/N=C\\c1ccc(O)c(O)c1', ['6', '16']]] |
COc1cccc(C(=O)N2CCOCC2C)c1F | {
"ESOL (logS)": -3.7602685999999994,
"LogP": 1.6952,
"Molecular Weight": 253.2729999999999,
"QED": 0.8048395902306615
} | C13H16FNO3 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N1CCOCC1C'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']]] |
COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(F)cc3)cc1)C2=O.[Br-] | {
"ESOL (logS)": -5.8420498,
"LogP": 0.7902999999999991,
"Molecular Weight": 442.28400000000005,
"QED": 0.4434437465753707
} | C22H17BrFNO3 | ['[3*]OC', '[7*]=C1Oc2cc([16*])ccc2C1=O', '[7*]=Cc1cc[n+](C[8*])cc1', '[16*]c1ccc(F)cc1', '[Br-]'] | [['[3*]OC', '[7*]=C1Oc2cc([16*])ccc2C1=O', ['3', '16']], ['[7*]=C1Oc2cc([16*])ccc2C1=O', '[7*]=Cc1cc[n+](C[8*])cc1', ['7', '7']], ['[7*]=Cc1cc[n+](C[8*])cc1', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1.O.[Na+] | {
"ESOL (logS)": -1.352204800000002,
"LogP": -3.067479999999998,
"Molecular Weight": 391.4060000000001,
"QED": 0.5424638977366718
} | C14H14N3NaO5S2 | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C(=O)C1=C([O-])c2ccccc2S(=O)(=O)N1C', 'O', '[Na+]'] | [['[1*]C(=O)C1=C([O-])c2ccccc2S(=O)(=O)N1C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']]] |
COc1ccc(CNC(=O)NCCn2ccnc2)cc1 | {
"ESOL (logS)": -6.461201799999999,
"LogP": 1.3910999999999991,
"Molecular Weight": 274.324,
"QED": 0.8361499410580954
} | C14H18N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC(O)C2)c1 | {
"ESOL (logS)": -3.8694157999999996,
"LogP": 0.4918000000000002,
"Molecular Weight": 305.73900000000003,
"QED": 0.8217973712668226
} | C11H12ClNO5S | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', '[5*]N1CC(O)C1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CC(O)C1', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['6', '16']]] |
NC(=O)c1[nH]c2ccc(Cl)cc2c1Cl | {
"ESOL (logS)": -3.4235772000000004,
"LogP": 2.5736000000000008,
"Molecular Weight": 229.06599999999997,
"QED": 0.775043054838167
} | C9H6Cl2N2O | ['[6*]C(N)=O', '[14*]c1[nH]c2ccc(Cl)cc2c1Cl'] | [['[6*]C(N)=O', '[14*]c1[nH]c2ccc(Cl)cc2c1Cl', ['6', '14']]] |
O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc([N+](=O)[O-])ccn1 | {
"ESOL (logS)": -9.1460934,
"LogP": 3.4308000000000005,
"Molecular Weight": 423.3370000000001,
"QED": 0.38043143227366033
} | C20H13N3O8 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)O', '[6*]C(=O)O', '[14*]c1cc([N+](=O)[O-])ccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([N+](=O)[O-])ccn1', ['6', '14']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '... |
COc1ccnc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)n1 | {
"ESOL (logS)": -5.0342342,
"LogP": 1.0480999999999998,
"Molecular Weight": 328.3760000000001,
"QED": 0.902484640631137
} | C16H20N6O2 | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', ['14', '15']]] |
COc1ccccc1N1CCn2c1nnc(-c1ccco1)c2=O | {
"ESOL (logS)": -4.8188585999999995,
"LogP": 2.0585999999999998,
"Molecular Weight": 310.31300000000005,
"QED": 0.7370268947613775
} | C16H14N4O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCn2c1nnc([14*])c2=O', '[14*]c1ccco1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCn2c1nnc([14*])c2=O', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCn2c1nnc([14*])c2=O', '[14*]c1ccco1', ['14', '14']]] |
OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCN21 | {
"ESOL (logS)": -4.057951600000001,
"LogP": 2.9993000000000007,
"Molecular Weight": 298.7730000000001,
"QED": 0.8783539712761868
} | C17H15ClN2O | ['OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCN21'] | [] |
CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O | {
"ESOL (logS)": -8.375593400000003,
"LogP": 3.2544000000000013,
"Molecular Weight": 555.6970000000003,
"QED": 0.48423933628326793
} | C29H37N3O6S | ['[8*]C(C)C', '[13*][C@@H]1NC(=O)[C@@H]([15*])Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@@H]([15*])Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O', ['5', '15']], ['[8*]C(C)C', '[13*][C@@H]1NC(=O)[C@@H]([15*])Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O', ['8', '13']... |
CCCCCCCCCCCCn1c2nc(=O)[nH]c(=O)c-2cc2ccccc21 | {
"ESOL (logS)": -13.235039000000004,
"LogP": 5.1105000000000045,
"Molecular Weight": 381.5200000000001,
"QED": 0.3705680229377784
} | C23H31N3O2 | ['[8*]CCCCCCCCCCCC', '[9*]n1c2nc(=O)[nH]c(=O)c-2cc2ccccc21'] | [['[8*]CCCCCCCCCCCC', '[9*]n1c2nc(=O)[nH]c(=O)c-2cc2ccccc21', ['8', '9']]] |
O=C(Cc1c(F)cccc1F)N1CCc2[nH]ncc2C1 | {
"ESOL (logS)": -3.9847378,
"LogP": 1.8153,
"Molecular Weight": 277.274,
"QED": 0.9098696915531835
} | C14H13F2N3O | ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', '[5*]N1CCc2[nH]ncc2C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCc2[nH]ncc2C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
COc1ccc(CNC(=O)c2cc(C)n(C(C)C)c2C)cc1 | {
"ESOL (logS)": -7.421889600000002,
"LogP": 3.6244400000000025,
"Molecular Weight": 300.40200000000004,
"QED": 0.9161116682244623
} | C18H24N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]C(C)C', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C1C[C@H]2C[C@H]2C(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] | {
"ESOL (logS)": -5.4777092,
"LogP": 2.5905000000000005,
"Molecular Weight": 341.24100000000004,
"QED": 0.36444688292283134
} | C15H10F3NO5 | ['[15*]C1C(=O)C[C@H]2C[C@H]2C1=O', '[6*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[8*]C(F)(F)F'] | [['[6*]C([6*])=O', '[15*]C1C(=O)C[C@H]2C[C@H]2C1=O', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['8', '16']]] |
N#Cc1ccc(O)[nH]c1=O | {
"ESOL (logS)": -0.32375539999999986,
"LogP": -0.04782000000000003,
"Molecular Weight": 136.10999999999999,
"QED": 0.5246030908009234
} | C6H4N2O2 | ['N#Cc1ccc(O)[nH]c1=O'] | [] |
Cc1ccc(CN(C)C(=O)c2ccc(-n3ccnn3)cc2)cc1 | {
"ESOL (logS)": -6.229677400000001,
"LogP": 2.847920000000001,
"Molecular Weight": 306.369,
"QED": 0.7445278036263124
} | C18H18N4O | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1ccc(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(Oc2cccc(C(=N)N)c2)c1 | {
"ESOL (logS)": -10.451592700000003,
"LogP": 4.638090000000001,
"Molecular Weight": 500.58000000000027,
"QED": 0.21547659982830197
} | C27H24N4O4S | ['[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1S(N)(=O)=O', '[3*]O[3*]', '[16*]c1cccc(C(=N)N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(C(=N)N)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1S(N)(=O)=O', ['16', '... |
COc1ccc(C(=O)Nc2cnc(N3CCCCCC3)nc2)cn1 | {
"ESOL (logS)": -5.950932600000001,
"LogP": 2.512900000000001,
"Molecular Weight": 327.38800000000003,
"QED": 0.9292126459140893
} | C17H21N5O2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N1CCCCCC1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
Cc1cc(C(=O)NCC(=O)NCC(C)Oc2ccccc2)c(C)o1 | {
"ESOL (logS)": -8.064643,
"LogP": 2.2099399999999996,
"Molecular Weight": 330.38400000000007,
"QED": 0.8154951983507491
} | C18H22N2O4 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC([4*])C', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']]] |
CC(C)(C)OC(=O)N(Cc1ccco1)S(=O)(=O)c1ccccc1Br | {
"ESOL (logS)": -7.676919600000002,
"LogP": 4.168100000000004,
"Molecular Weight": 416.29300000000006,
"QED": 0.7479834135495517
} | C16H18BrNO5S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[12*]S(=O)(=O)c1ccccc1Br'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1Br', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1ccc(C(=O)c2cn(C)c3c(OC)c(OC)c(OC)cc23)cc1F | {
"ESOL (logS)": -8.456120000000002,
"LogP": 3.5828000000000024,
"Molecular Weight": 373.3800000000001,
"QED": 0.6183331713554895
} | C20H20FNO5 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[6*]C([6*])=O', '[16*]c1cc2c([16*])cn(C)c2c([16*])c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc2c([16*])cn(C)c2c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2c([16*])cn(C)c2c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2c([16*])cn(C)c2c([16*])c1[16*]', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], [... |
COC(=O)CCSc1nnc(-c2ccc(C)cc2)n1N | {
"ESOL (logS)": -5.8468444,
"LogP": 1.6225199999999997,
"Molecular Weight": 292.36400000000003,
"QED": 0.5120607321424576
} | C13H16N4O2S | ['[3*]OC', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1c[nH]c(=O)n(CCCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O | {
"ESOL (logS)": -9.732827800000003,
"LogP": 2.5276200000000006,
"Molecular Weight": 458.4560000000002,
"QED": 0.486476298484614
} | C21H26F4N4O3 | ['[9*]n1c(=O)[nH]cc(C)c1=O', '[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1[16*]', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[4*]CCCC[8*]', '[9*]n1c(=O)[nH]cc(C)c1=O', ['8', '9']]] |
O=C(NCN1CCN(c2ccc(Cl)cc2)CC1)c1cnccn1 | {
"ESOL (logS)": -5.4940884,
"LogP": 1.6394999999999997,
"Molecular Weight": 331.807,
"QED": 0.9225579118600049
} | C16H18ClN5O | ['[1*]C([6*])=O', '[5*]NCN1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]NCN1CCN([5*])CC1', ['1', '5']], ['[5*]NCN1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
O=C(Nc1ccc(-n2cccn2)cc1)c1ccc(OCC(F)F)nc1 | {
"ESOL (logS)": -8.011795200000002,
"LogP": 3.1635000000000018,
"Molecular Weight": 344.321,
"QED": 0.7457045470011147
} | C17H14F2N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1cccc(-c2ccc(C(=O)N(C)c3ccccc3)s2)c1 | {
"ESOL (logS)": -7.568374400000001,
"LogP": 4.700300000000003,
"Molecular Weight": 323.417,
"QED": 0.6962680485309104
} | C19H17NO2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Oc1nc2ccc(Br)cc2nc1O | {
"ESOL (logS)": -2.074677799999999,
"LogP": 1.8034999999999992,
"Molecular Weight": 241.04399999999998,
"QED": 0.7375137786353535
} | C8H5BrN2O2 | ['Oc1nc2ccc(Br)cc2nc1O'] | [] |
c1ccc(C2CN(Cc3noc(C4CCCO4)n3)C2)nc1 | {
"ESOL (logS)": -5.386042,
"LogP": 1.9155,
"Molecular Weight": 286.335,
"QED": 0.8552501924913668
} | C15H18N4O2 | ['[14*]c1ccccn1', '[5*]N1CC([15*])C1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[13*]C1CCCO1', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1ccccn1', '[5*]N1CC([15*])C1', ['14', '15']]] |
Nc1ccccc1OCCNC(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.733180000000001,
"LogP": 2.7310000000000008,
"Molecular Weight": 290.75,
"QED": 0.6572277655947248
} | C15H15ClN2O2 | ['[16*]c1ccccc1N', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1N', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
CCOc1ccc(OCC(=O)Nc2ccccc2N2CCCC2)cc1 | {
"ESOL (logS)": -9.133512600000003,
"LogP": 3.703000000000003,
"Molecular Weight": 340.4230000000002,
"QED": 0.8348266868926925
} | C20H24N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCCC1', '[16*]c1ccccc1[16*]', ... |
Cc1cc(C)nc(NC(=O)NCCCl)c1 | {
"ESOL (logS)": -4.5047152,
"LogP": 2.05874,
"Molecular Weight": 227.695,
"QED": 0.7770760902948463
} | C10H14ClN3O | ['[14*]c1cc(C)cc(C)n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCl', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)cc(C)n1', ['5', '14']]] |
CCc1nc(N2CCC3(CCCN(CC4CCC4)C3=O)C2)no1 | {
"ESOL (logS)": -5.8623402,
"LogP": 2.2510000000000003,
"Molecular Weight": 318.42100000000005,
"QED": 0.8518568636954468
} | C17H26N4O2 | ['[8*]CC', '[14*]c1noc([14*])n1', '[5*]N1CCC2(CCCN([10*])C2=O)C1', '[8*]C[8*]', '[15*]C1CCC1'] | [['[5*]N1CCC2(CCCN([10*])C2=O)C1', '[14*]c1noc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['8', '10']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[15*]C1CCC1', ['8', '15']]] |
CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3csc4ccccc34)nc2C1 | {
"ESOL (logS)": -7.347300000000004,
"LogP": 4.960800000000005,
"Molecular Weight": 412.5800000000001,
"QED": 0.6096907433677013
} | C22H24N2O2S2 | ['[14*]c1nc2c(s1)C(=O)CC(C)(C)C2', '[5*]N1CCOC[C@@H]1[13*]', '[8*]C[8*]', '[16*]c1csc2ccccc12'] | [['[5*]N1CCOC[C@@H]1[13*]', '[14*]c1nc2c(s1)C(=O)CC(C)(C)C2', ['5', '14']], ['[8*]C[8*]', '[5*]N1CCOC[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1csc2ccccc12', ['8', '16']]] |
COc1cccc(CCC(=O)NCC23CCCC2N(C)C(=O)CC3)c1 | {
"ESOL (logS)": -7.748734000000001,
"LogP": 2.5351,
"Molecular Weight": 344.4550000000001,
"QED": 0.8626487046425036
} | C20H28N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C12CCCC1N(C)C(=O)CC2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C12CCCC1N(C)C(=O)CC2', ['8', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(CNC(=O)NCc1ccco1)NCC(F)(F)F | {
"ESOL (logS)": -5.3522506000000005,
"LogP": 0.7573,
"Molecular Weight": 279.218,
"QED": 0.7436569531350096
} | C10H12F3N3O3 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[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*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C3CCCCC3)[C@@H]2SC1 | {
"ESOL (logS)": -5.083097000000003,
"LogP": -0.46629999999999794,
"Molecular Weight": 381.4300000000003,
"QED": 0.5056362261541141
} | C17H21N2O6S- | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CC1=C(C(=O)[O-])N2C(=O)[C@H]([15*])[C@@H]2SC1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC1=C(C(=O)[O-])N2C(=O)[C@H]([15*])[C@@H]2SC1', ['3', '4']], ['[5*]N[5*]', '[4*]CC1=C(C(=O)[O-])N2C(=O)[C@H]([15*])[C@@H]2SC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
Nc1ccc2[nH]c(-c3ccc(Cl)cc3F)nc2c1 | {
"ESOL (logS)": -4.209357400000001,
"LogP": 3.6046000000000014,
"Molecular Weight": 261.687,
"QED": 0.6577142843067958
} | C13H9ClFN3 | ['[14*]c1nc2cc(N)ccc2[nH]1', '[16*]c1ccc(Cl)cc1F'] | [['[14*]c1nc2cc(N)ccc2[nH]1', '[16*]c1ccc(Cl)cc1F', ['14', '16']]] |
CCOC1CCCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C1 | {
"ESOL (logS)": -5.8793198,
"LogP": 2.0126999999999997,
"Molecular Weight": 345.3740000000001,
"QED": 0.8503155000235372
} | C18H20FN3O3 | ['[4*]CC', '[3*]O[3*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccc(F)cc1', ['9', '16']]] |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O | {
"ESOL (logS)": -27.76537259999999,
"LogP": -3.7887000000000173,
"Molecular Weight": 1248.4280000000003,
"QED": 0.03262035707023804
} | C58H81N13O16S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[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*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[... |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCOc1ccc(OC(F)(F)F)cc1)C2 | {
"ESOL (logS)": -8.5098682,
"LogP": 2.546500000000001,
"Molecular Weight": 389.28600000000006,
"QED": 0.40773025539612595
} | C15H14F3N3O6 | ['[15*][C@@H]1COc2nc([N+](=O)[O-])cn2C1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1COc2nc([N+](=O)[O-])cn2C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
Cc1ncc(CNC(=O)NCc2nc(-c3ccccc3)cs2)s1 | {
"ESOL (logS)": -7.465567600000002,
"LogP": 3.5744200000000017,
"Molecular Weight": 344.46500000000003,
"QED": 0.7433583905103232
} | C16H16N4OS2 | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[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*]c1cnc(C)s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']... |
Cn1cnc2ccc([N+](=O)[O-])cc21 | {
"ESOL (logS)": -2.3477555999999997,
"LogP": 1.4814999999999998,
"Molecular Weight": 177.16299999999998,
"QED": 0.48924458617392336
} | C8H7N3O2 | ['Cn1cnc2ccc([N+](=O)[O-])cc21'] | [] |
S=C(c1ccc(N2CCCC2)c(Br)c1)N1CCCCC1 | {
"ESOL (logS)": -6.031380800000003,
"LogP": 4.210700000000003,
"Molecular Weight": 353.3290000000002,
"QED": 0.7357074776443999
} | C16H21BrN2S | ['[16*]c1ccc(C(=S)N2CCCCC2)cc1Br', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[16*]c1ccc(C(=S)N2CCCCC2)cc1Br', ['5', '16']]] |
CC(C)NC(=O)CCN1CCN(c2ccc(O)cc2)CC1 | {
"ESOL (logS)": -5.850856,
"LogP": 1.4288999999999996,
"Molecular Weight": 291.39500000000004,
"QED": 0.8615173366603669
} | C16H25N3O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1', ['5', '16']]] |
CCN(c1ccc(C(=O)N2CCCC2)cc1)S(=O)(=O)CC | {
"ESOL (logS)": -6.588715800000001,
"LogP": 2.0986000000000002,
"Molecular Weight": 310.41900000000004,
"QED": 0.8366136713121389
} | C15H22N2O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCC1', '[12*]S(=O)(=O)CC'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3cccnc3s1)CC2 | {
"ESOL (logS)": -10.012037200000004,
"LogP": 4.691900000000004,
"Molecular Weight": 543.5710000000001,
"QED": 0.37965316406563365
} | C26H24F3N5O3S | ['[4*]CC', '[3*]On1c([14*])nc2c(c1=O)CN([5*])CC2', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[14*]c1cc2cccnc2s1'] | [['[1*]C([6*])=O', '[3*]On1c([14*])nc2c(c1=O)CN([5*])CC2', ['1', '5']], ['[3*]On1c([14*])nc2c(c1=O)CN([5*])CC2', '[4*]CC', ['3', '4']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[3*]On1c([14*])nc2c(c1=O)CN([5*])CC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2cccnc2s1', ['6', '14']], ['[4*][C@H]([8*... |
Cc1cc(Cl)ccc1OCCCNS(=O)(=O)N1CCOCC1 | {
"ESOL (logS)": -7.850752000000001,
"LogP": 1.5839199999999998,
"Molecular Weight": 348.8520000000002,
"QED": 0.7596582045231478
} | C14H21ClN2O4S | ['[16*]c1ccc(Cl)cc1C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]NS(=O)(=O)N1CCOCC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1C', ['3', '16']], ['[4*]CCC[4*]', '[5*]NS(=O)(=O)N1CCOCC1', ['4', '5']]] |
C#CCN1C(=O)C(C(C)C)Oc2c(OCC)cc(CO)cc21 | {
"ESOL (logS)": -6.326123600000001,
"LogP": 1.9608,
"Molecular Weight": 303.358,
"QED": 0.8448790098572424
} | C17H21NO4 | ['[13*]C1Oc2c([16*])cc([16*])cc2N(CC#C)C1=O', '[8*]C(C)C', '[3*]O[3*]', '[4*]CC', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[13*]C1Oc2c([16*])cc([16*])cc2N(CC#C)C1=O', ['3', '16']], ['[8*]C(C)C', '[13*]C1Oc2c([16*])cc([16*])cc2N(CC#C)C1=O', ['8', '13']], ['[8*]CO', '[13*]C1Oc2c([16*])cc([16*])cc2N(CC#C)C1=O', ['8', '16']]] |
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