smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(-c2csc3c2-n2cccc2/C3=N/OCCCN(C)C)cc1 | {
"ESOL (logS)": -9.665861200000002,
"LogP": 4.2485000000000035,
"Molecular Weight": 381.5010000000002,
"QED": 0.35485737640566867
} | C21H23N3O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O/N=C1\\c2scc([16*])c2-n2cccc21', '[4*]CCC[4*]', '[5*]N(C)C'] | [['[3*]O/N=C1\\c2scc([16*])c2-n2cccc21', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[16*]c1ccc([16*])cc1', '[3*]O/N=C1\\c2scc([16*])c2-n2cccc21', ['16', '16']]] |
CC(=O)NCc1noc2c1CN(c1ncccn1)CC2 | {
"ESOL (logS)": -3.7103772000000004,
"LogP": 0.6633999999999998,
"Molecular Weight": 273.2960000000001,
"QED": 0.884200044737329
} | C13H15N5O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCc2onc([14*])c2C1', '[14*]c1ncccn1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCc2onc([14*])c2C1', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCc2onc([14*])c2C1', ['8', '14']]] |
CN(Cc1ccncc1)C(=O)c1nc(-c2ccccc2)oc1C1CC1 | {
"ESOL (logS)": -7.791330200000003,
"LogP": 3.886200000000003,
"Molecular Weight": 333.39100000000013,
"QED": 0.7106507366984683
} | C20H19N3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccncc1', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[14*]c1nc([14*])c([14*])o1', '[15*]C1CC1', ['14', '15']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
Cn1cc(C2CCCN2C(=O)Cc2csc3ccccc23)cn1 | {
"ESOL (logS)": -6.0445394000000015,
"LogP": 3.541000000000002,
"Molecular Weight": 325.437,
"QED": 0.7385519306347031
} | C18H19N3OS | ['[16*]c1cnn(C)c1', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[8*]', '[16*]c1csc2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1csc2ccccc12', ['8', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1cnn(C)c1', ['13', '16']]] |
Cc1cccc(OCc2nc(CC(=O)NC3CC3)cs2)c1 | {
"ESOL (logS)": -7.6213944,
"LogP": 2.8516200000000014,
"Molecular Weight": 302.39899999999994,
"QED": 0.8924382228426971
} | C16H18N2O2S | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
C[C@@]12CCC[C@]3(C)C4=CC(=O)OCC4=C[C@@H](OC1=O)C23 | {
"ESOL (logS)": -2.6298101999999997,
"LogP": 2.1476999999999995,
"Molecular Weight": 274.316,
"QED": 0.6350813830922157
} | C16H18O4 | ['C[C@@]12CCC[C@]3(C)C4=CC(=O)OCC4=C[C@@H](OC1=O)C23'] | [] |
CCOc1ccc(-c2cc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)no2)cc1 | {
"ESOL (logS)": -12.374331800000004,
"LogP": 4.656300000000004,
"Molecular Weight": 429.49400000000014,
"QED": 0.43329276504232317
} | C22H23NO6S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[3*]O[3*]', '[3*]OS(=O)(=O)/C=C/c1ccc([16*])cc1', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OS(=O)(=O)/C=C/c1ccc([16*])cc1', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[3*]OS(=O)(=O)/C=C/c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc... |
C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(O)cc3)cc2)CC1)C(=O)NO | {
"ESOL (logS)": -5.345992800000001,
"LogP": 0.8783999999999998,
"Molecular Weight": 438.48400000000015,
"QED": 0.2741823580396891
} | C23H26N4O5 | ['[4*][C@@H](C(=O)NO)[C@@H](C)O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(C#Cc2ccc(O)cc2)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*][C@@H](C(=O)NO)[C@@H](C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(C#Cc2ccc(O)cc2)cc1', ['5', '16']]] |
COCCCn1ccc(NC(C)C(=O)N2c3ccccc3CC2C)n1 | {
"ESOL (logS)": -8.446760600000001,
"LogP": 2.697800000000001,
"Molecular Weight": 342.4430000000001,
"QED": 0.7861555515181942
} | C19H26N4O2 | ['[3*]OC', '[4*]CCC[8*]', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1c2ccccc2CC1C'] | [['[1*]C(=O)C([4*])C', '[5*]N1c2ccccc2CC1C', ['1', '5']], ['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']]] |
Cc1ccc(Cl)c(OC(C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1 | {
"ESOL (logS)": -6.579005800000001,
"LogP": 3.2240200000000003,
"Molecular Weight": 345.78600000000006,
"QED": 0.6781040926331945
} | C17H16ClN3O3 | ['[16*]c1cc(C)ccc1Cl', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1Cl', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['5', '16']]] |
Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[nH]c(N)n1 | {
"ESOL (logS)": -5.6322242,
"LogP": 1.3343199999999993,
"Molecular Weight": 308.32300000000004,
"QED": 0.42972392453964103
} | C11H12N6O3S | ['[16*]c1cc([N+](=O)[O-])ccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1n[nH]c(N)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cc([N+](=O)[O-])ccc1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c(N)n1', ['11', '14']]] |
COC(=O)C1C(c2ccccc2)C2C(=O)c3c(OC)cc(OC)cc3OC12c1ccc(OC)cc1 | {
"ESOL (logS)": -9.523009800000004,
"LogP": 4.385800000000004,
"Molecular Weight": 474.50900000000024,
"QED": 0.49050559661101495
} | C28H26O7 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1C([15*])C2([15*])Oc3cc([16*])cc([16*])c3C(=O)C12', '[16*]c1ccccc1', '[3*]OC', '[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[15*]C1C([15*])C2([15*])Oc3cc([16*])cc([16*])c3C(=O)C12', ['3', '16']], ['[3*]OC', '[15*]C1C([15*])C2([15*])Oc3cc([16*])cc([16*])c3C(=O)C12', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1C([15*])C2([15*])Oc3cc([16*])cc([16... |
COc1ccc(N2C3=C(CC4=C2CCCC4=O)C(=O)CCC3)cc1 | {
"ESOL (logS)": -5.530315400000001,
"LogP": 3.919500000000003,
"Molecular Weight": 323.39200000000005,
"QED": 0.8274177183180254
} | C20H21NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1C2=C(CC3=C1CCCC3=O)C(=O)CCC2'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1C2=C(CC3=C1CCCC3=O)C(=O)CCC2', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c3s2)C1)N1CCOCC1 | {
"ESOL (logS)": -9.544808600000003,
"LogP": 4.988700000000004,
"Molecular Weight": 578.698,
"QED": 0.284038125196256
} | C32H30N6O3S | ['[1*]C([1*])=O', '[3*]O[3*]', '[14*]c1ncnc2cc(C#C[C@@H]3C[C@@H]([15*])CN3)sc12', '[5*]N[5*]', '[9*]n1ccc2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncnc2cc(C#C[C@@H]3C[C@@H]([15*])CN3)sc12', ['3', '15']], ['[5*]N[5*]', '[14*]c1ncnc2cc(C#C[C@@H]3C[C@@H]([15*])CN3)sc12', ['5', '14']], ['[5*]N[5*]', '[9*]n1ccc2cc([16*])ccc21', ['5', '16']], ['[8*]C[8*]', ... |
Cn1nnc(C#N)c1-c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -3.561335800000001,
"LogP": 2.6605800000000013,
"Molecular Weight": 253.092,
"QED": 0.784484259680497
} | C10H6Cl2N4 | ['[14*]c1c(C#N)nnn1C', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[14*]c1c(C#N)nnn1C', '[16*]c1ccc(Cl)c(Cl)c1', ['14', '16']]] |
N#C[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 | {
"ESOL (logS)": -9.903957600000002,
"LogP": 3.0083800000000016,
"Molecular Weight": 426.5610000000003,
"QED": 0.6680709886958694
} | C24H34N4O3 | ['[4*][C@H](C#N)CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*][C@H](C#N)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', ['8', '15']], [... |
C=C(C)C(=O)OC[C@H](C)NC(=O)[C@H](N)CC(=O)O | {
"ESOL (logS)": -5.723110800000001,
"LogP": -0.5875999999999983,
"Molecular Weight": 258.27399999999994,
"QED": 0.4147073431465766
} | C11H18N2O5 | ['[1*]C(=O)C(=C)C', '[3*]O[3*]', '[4*]C[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@H](N)CC(=O)O'] | [['[1*]C(=O)C(=C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](N)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])C', ['3', '4']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']]] |
CCOC(=O)c1ccoc1CSc1ncnc2c1cnn2C | {
"ESOL (logS)": -6.5137586,
"LogP": 2.4253,
"Molecular Weight": 318.358,
"QED": 0.40564278573362955
} | C14H14N4O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1occc1[16*]', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ncnc2c1cnn2C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1occc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1occc1[16*]', ['8', '14']], ['[11*]S[11*]', '[14*]c1ncnc2c1cnn2C', ['11', '14']]] |
CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(OCCO)cc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 | {
"ESOL (logS)": -11.861549600000004,
"LogP": 5.892600000000006,
"Molecular Weight": 600.5180000000001,
"QED": 0.2711463456709175
} | C31H32Cl2FN3O4 | ['[8*]CC(C)(C)C', '[13*][C@@H]1N[C@@H]([13*])[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCO', '[16*]c1cccc(Cl)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[13*][C@@H]1N[C@@H]([13*])[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1[15*]', ['6', '13']], ['[8*]CC(C)(C)C', '[13*][C@@H]1N[... |
C[C@H](NC(=O)N[C@@H](C)c1ccc2c(c1)OCO2)c1cccc(Br)c1 | {
"ESOL (logS)": -7.604339000000002,
"LogP": 4.2992000000000035,
"Molecular Weight": 391.265,
"QED": 0.8172922626256517
} | C18H19BrN2O3 | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc2c(c1)OCO2', '[16*]c1cccc(Br)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1cccc(Br)c1', ['8', '16']], ['[4*][C@H]([8*])C', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)[O-])c3OC2C[C@H]1O.[Na+] | {
"ESOL (logS)": -7.246758200000002,
"LogP": -1.0447999999999968,
"Molecular Weight": 420.48100000000017,
"QED": 0.31851063043978434
} | C24H29NaO5 | ['[7*]=C[C@@H](O)C(C)CC#CC', '[7*]=C[C@H]1[C@H](O)CC2Oc3c([16*])cccc3[C@@H]21', '[8*]CCCC(=O)[O-]', '[Na+]'] | [['[7*]=C[C@@H](O)C(C)CC#CC', '[7*]=C[C@H]1[C@H](O)CC2Oc3c([16*])cccc3[C@@H]21', ['7', '7']], ['[8*]CCCC(=O)[O-]', '[7*]=C[C@H]1[C@H](O)CC2Oc3c([16*])cccc3[C@@H]21', ['8', '16']]] |
COc1ccnc(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)c1 | {
"ESOL (logS)": -6.727985800000001,
"LogP": 3.4900200000000012,
"Molecular Weight": 342.78600000000006,
"QED": 0.7876113342837242
} | C17H15ClN4O2 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc(C)c([14*])n1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[9*]n1cc(C)c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14']], ['[9*]n1cc(C)c([14*])n1', '[16*]c1ccccc1Cl', ['9', '16']]] |
CC1(C)C=C(n2ccccc2=O)c2cc(C(=O)c3cccs3)ccc2O1 | {
"ESOL (logS)": -6.629945600000002,
"LogP": 4.201000000000003,
"Molecular Weight": 363.43800000000005,
"QED": 0.655392937057093
} | C21H17NO3S | ['[16*]c1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)O2', '[6*]C([6*])=O', '[14*]c1cccs1'] | [['[6*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)O2', ['6', '16']]] |
Cc1cc(NC(=O)c2ccsc2)ccc1OC1CCN(Cc2ccc(F)cc2)CC1 | {
"ESOL (logS)": -10.041685800000003,
"LogP": 5.491320000000004,
"Molecular Weight": 424.5410000000003,
"QED": 0.5687918659904406
} | C24H25FN2O2S | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[4*]C[8*]', '[... |
Cc1ccc(-c2cc(C(=O)Nc3nnc4ccccn34)n[nH]2)s1 | {
"ESOL (logS)": -5.2703084,
"LogP": 2.74162,
"Molecular Weight": 324.369,
"QED": 0.6063433400022593
} | C15H12N6OS | ['[14*]c1ccc(C)s1', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc2ccccn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc2ccccn12', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1ccc(C)s1', '[14*]c1cc([14*])[nH]n1', ['14', '14']]] |
COc1ccc(OS(C)(=O)=O)cc1Br | {
"ESOL (logS)": -4.6705304,
"LogP": 1.7961,
"Molecular Weight": 281.12699999999995,
"QED": 0.7926294720529956
} | C8H9BrO4S | ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', '[3*]OS(C)(=O)=O'] | [['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[3*]OS(C)(=O)=O', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']]] |
NS(=O)(=O)c1nnc(NC(=O)CCNSC(=S)N2CCOCC2)s1 | {
"ESOL (logS)": -5.582242800000001,
"LogP": -0.6309999999999998,
"Molecular Weight": 412.5440000000002,
"QED": 0.23933805365349067
} | C10H16N6O4S4 | ['[14*]c1nnc(S(N)(=O)=O)s1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]NSC(=S)N1CCOCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]NSC(=S)N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc(S(N)(=O)=O)s1', ['5', '14']]] |
COc1cccc(N2CCN(C(=O)Nc3ccccc3)CC2)c1 | {
"ESOL (logS)": -5.647646000000002,
"LogP": 3.0493000000000015,
"Molecular Weight": 311.3850000000001,
"QED": 0.9473587782840106
} | C18H21N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CCN=C(S)N1CCn2cccc2C1c1ccc(F)cc1 | {
"ESOL (logS)": -5.105994200000001,
"LogP": 3.337900000000002,
"Molecular Weight": 303.406,
"QED": 0.5124955743227951
} | C16H18FN3S | ['CCN=C(S)N1CCn2cccc2C1c1ccc(F)cc1'] | [] |
CCOc1ccc(S(=O)(=O)NCC2COC3(CCCC3)O2)cc1 | {
"ESOL (logS)": -7.2919188,
"LogP": 2.0492999999999997,
"Molecular Weight": 341.42900000000014,
"QED": 0.8571090374744351
} | C16H23NO5S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COC2(CCCC2)O1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[13*]C1COC2(CCCC2)O1', ['8', '13']]] |
O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2)CC1 | {
"ESOL (logS)": -9.342813600000003,
"LogP": 5.242400000000004,
"Molecular Weight": 456.46800000000013,
"QED": 0.5704340081884816
} | C24H23F3N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc... |
COC(=O)N[C@H](C(=O)N[C@H](c1ccc([C@@H](CO)N(CC2CC(F)(F)C2)S(=O)(=O)c2ccc(N)cc2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -18.266201600000002,
"LogP": 6.376200000000005,
"Molecular Weight": 780.8380000000004,
"QED": 0.08575597897559448
} | C36H37F5N4O6S2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', '[4*][C@H]([8*])C(F)(F)F', '[14*]c1ccc([14*])s1', '[4*][C@@H]([8*])CO', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC(F)(F)C1', '[12*]S(=O)(=O)c1ccc(N)cc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])CO', '[5*]N([5*])[5*]', ['4', '5']],... |
CCc1nnc(CNc2ccc(C)cc2C(=O)OC)o1 | {
"ESOL (logS)": -6.258555200000001,
"LogP": 2.3391200000000003,
"Molecular Weight": 275.308,
"QED": 0.8438479908314065
} | C14H17N3O3 | ['[8*]CC', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']]] |
CS(=O)(=O)CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -9.7982206,
"LogP": 3.2387000000000015,
"Molecular Weight": 505.45800000000014,
"QED": 0.5838484137800376
} | C18H17F6NO5S2 | ['[4*]CCS(C)(=O)=O', '[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(O)(C(F)(F)F)C(F)(F)F', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]CCS(C)(=O)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(O)(C(F)(F)F)C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(O)/C=C\C(=O)Nc1ccc(F)c(F)c1F | {
"ESOL (logS)": -4.376383199999999,
"LogP": 1.6831999999999998,
"Molecular Weight": 245.15599999999998,
"QED": 0.6285515901151477
} | C10H6F3NO3 | ['[7*]=CC(=O)O', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F', ['5', '16']], ['[7*]=CC(=O)O', '[1*]C(=O)C=[7*]', ['7', '7']]] |
COc1ccc(C(=O)Nc2n[nH]c3cc(-c4ccc(O)cc4)ccc23)cc1 | {
"ESOL (logS)": -7.209919000000001,
"LogP": 4.196400000000002,
"Molecular Weight": 359.38500000000005,
"QED": 0.5096324649749834
} | C21H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1n[nH]c2cc([16*])ccc12', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1n[nH]c2cc([16*])ccc12', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1n[nH]c2cc([16*])ccc12', '[16*]c1ccc(O)cc1', ['16', '16']]] |
CCN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | {
"ESOL (logS)": -9.174067,
"LogP": 1.7871999999999997,
"Molecular Weight": 475.5050000000003,
"QED": 0.33161819414878535
} | C25H25N5O5 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[1... |
O=C(C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)C1CCCCC1)NO | {
"ESOL (logS)": -11.478764400000003,
"LogP": 3.1223,
"Molecular Weight": 451.56700000000035,
"QED": 0.32879934391158294
} | C26H33N3O4 | ['[1*]C(=O)[C@H]([8*])CC(=O)NO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[15*]C1CCCCC1'] | [['[1*]C(=O)[C@H]([8*])CC(=O)NO', '[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*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([8*])CC(=O)NO', '[15*]C1CCCCC1', ['8', '15']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc... |
COCC(C)NC(=O)NCC1(c2ccc(Cl)cc2)CCOCC1 | {
"ESOL (logS)": -7.778325200000001,
"LogP": 2.7223000000000015,
"Molecular Weight": 340.85100000000017,
"QED": 0.8367404340200177
} | C17H25ClN2O3 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccc(Cl)cc1', ['15', '... |
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -6.744276400000001,
"LogP": 2.7357000000000014,
"Molecular Weight": 411.4170000000002,
"QED": 0.5283658187496252
} | C24H17N3O4 | ['[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[8*]C[8*]', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[8*]C[8*]', '[10*]N1C(=O)NC([13*])([13*])C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccccc1', ['13', '16']], ['[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccccc1', ['13', '16']]] |
CCCCN(C)C(=O)c1sc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1C | {
"ESOL (logS)": -9.218073000000002,
"LogP": 4.445420000000004,
"Molecular Weight": 387.3320000000001,
"QED": 0.735278401818792
} | C17H20Cl2N2O2S | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1c(C)c([14*])sc1=O', '[8*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)c([14*])sc1=O', ['6', '14']], ['[8*]C[8*]', '[9*]n1c(C)c([14*])sc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
Cn1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)ccc1=O | {
"ESOL (logS)": -4.5662696,
"LogP": 2.6564000000000005,
"Molecular Weight": 296.248,
"QED": 0.9259607159180757
} | C14H11F3N2O2 | ['[16*]c1ccc(=O)n(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nnsc1C(=O)N[C@@H]1CCOC2(CCOCC2)C1 | {
"ESOL (logS)": -3.5236036,
"LogP": 1.3045199999999997,
"Molecular Weight": 297.38000000000005,
"QED": 0.890585480626124
} | C13H19N3O3S | ['[14*]c1snnc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1CCOC2(CCOCC2)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCOC2(CCOCC2)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1snnc1C', ['6', '14']]] |
CC(C)(C)c1cc(C2=NNC(c3ccccc3)C2)cc(C(C)(C)C)c1O | {
"ESOL (logS)": -6.581454200000005,
"LogP": 5.425900000000006,
"Molecular Weight": 350.50600000000014,
"QED": 0.7587384824782448
} | C23H30N2O | ['[8*]C(C)(C)C', '[13*]C1CC(c2cc([16*])c(O)c([16*])c2)=NN1', '[16*]c1ccccc1', '[8*]C(C)(C)C'] | [['[8*]C(C)(C)C', '[13*]C1CC(c2cc([16*])c(O)c([16*])c2)=NN1', ['8', '16']], ['[8*]C(C)(C)C', '[13*]C1CC(c2cc([16*])c(O)c([16*])c2)=NN1', ['8', '16']], ['[13*]C1CC(c2cc([16*])c(O)c([16*])c2)=NN1', '[16*]c1ccccc1', ['13', '16']]] |
O=C(N/N=C/c1c[nH]c2ccccc12)C(=O)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -6.330937400000001,
"LogP": 2.9822000000000006,
"Molecular Weight": 330.34700000000004,
"QED": 0.23230747712794933
} | C19H14N4O2 | ['[6*]C(=O)C(=O)N/N=C/c1c[nH]c2ccccc12', '[16*]c1c[nH]c2ccccc12'] | [['[6*]C(=O)C(=O)N/N=C/c1c[nH]c2ccccc12', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
CN(C)C(=O)CN1CCC2CN(c3cnccn3)CC2C1=O | {
"ESOL (logS)": -3.5160542,
"LogP": -0.15050000000000008,
"Molecular Weight": 303.3660000000001,
"QED": 0.7765372218635153
} | C15H21N5O2 | ['[5*]N(C)C', '[1*]C(=O)C[8*]', '[5*]N1CC2CCN([10*])C(=O)C2C1', '[14*]c1cnccn1'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[5*]N1CC2CCN([10*])C(=O)C2C1', '[14*]c1cnccn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[5*]N1CC2CCN([10*])C(=O)C2C1', ['8', '10']]] |
C[C@H]1COCCN1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1 | {
"ESOL (logS)": -6.939612000000001,
"LogP": 3.360500000000001,
"Molecular Weight": 379.4350000000001,
"QED": 0.7547546224812445
} | C22H22FN3O2 | ['[5*]N1CCOC[C@@H]1C', '[4*]C[8*]', '[14*]c1cc([16*])c2ccc([16*])cc2n1', '[16*]c1ccc(F)cc1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N1CCOC[C@@H]1C', ['4', '5']], ['[6*]C(N)=O', '[14*]c1cc([16*])c2ccc([16*])cc2n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])c2ccc([16*])cc2n1', ['8', '16']], ['[14*]c1cc([16*])c2ccc([16*])cc2n1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
Cc1nnc(-c2ccc(NC(=O)NC3CCCCC3CO)cc2)o1 | {
"ESOL (logS)": -6.0325062,
"LogP": 2.717620000000001,
"Molecular Weight": 330.38800000000003,
"QED": 0.8000843083395242
} | C17H22N4O3 | ['[14*]c1nnc(C)o1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1[15*]', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']], ['[8*]CO', '[15*]C1CCCCC1[15*]', ['8', '15']], ['[14*]c1nnc(C)o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C[C@@H](OCC1(c2ccccc2)CC(NCc2ccccc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -13.554571600000006,
"LogP": 7.692000000000006,
"Molecular Weight": 507.5180000000001,
"QED": 0.31574252916901985
} | C28H27F6NO | ['[4*][C@@H]([8*])C', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC([15*])([15*])C1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*][C@@H]([8*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC([15*])([15*])C1', ['5', '15']], ['[4*]C[8*]', '[15*]C1CC([15*])([15*])C1', ['8', '15']], ['[4*][C@@H]([8*])C', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[4*]C[8*... |
CCCCN(C(=O)C1=COc2cc(O)c(C(C)(C)C)cc2O1)c1ccccc1 | {
"ESOL (logS)": -8.810554400000004,
"LogP": 5.135600000000005,
"Molecular Weight": 381.4720000000001,
"QED": 0.7794031896771889
} | C23H27NO4 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[1*]C(=O)C1=COc2cc(O)c([16*])cc2O1', '[8*]C(C)(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=COc2cc(O)c([16*])cc2O1', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C(C)(C)C', '[1*]C(=O)C1=COc2cc(O)c([16*])cc2O1', ['8', '16']]] |
O=C(Nc1ccnc(OC2CCOC2)c1)c1cccs1 | {
"ESOL (logS)": -5.8188858,
"LogP": 2.5631000000000004,
"Molecular Weight": 290.34399999999994,
"QED": 0.9398094712983167
} | C14H14N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCOC1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCOC1', ['3', '15']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CC(=O)N1CCC(C(=O)Nc2sc3c(c2C#N)CCC3)CC1 | {
"ESOL (logS)": -4.4104192000000015,
"LogP": 2.30548,
"Molecular Weight": 317.4140000000002,
"QED": 0.9093883046495093
} | C16H19N3O2S | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCC2'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCC2', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=C(Nc1ccccc1)OCCCc1cccnc1 | {
"ESOL (logS)": -6.920718000000001,
"LogP": 3.262900000000002,
"Molecular Weight": 256.30499999999995,
"QED": 0.8352374383872117
} | C15H16N2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CCC[8*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CCC[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1c(CNC(=O)Nc2ccc(-c3ncn(C)n3)cc2)cnn1C | {
"ESOL (logS)": -5.4521348,
"LogP": 1.8457199999999998,
"Molecular Weight": 325.37600000000003,
"QED": 0.7658051865757294
} | C16H19N7O | ['[16*]c1cnn(C)c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1ncn(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1C', ['8', '16']], ['[14*]c1ncn(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCc1cccc(CC)c1N=C(S)N1CC2CC(C1)c1cccc(=O)n1C2 | {
"ESOL (logS)": -6.687690000000002,
"LogP": 4.009700000000003,
"Molecular Weight": 381.54500000000013,
"QED": 0.4955216902387166
} | C22H27N3OS | ['[8*]CC', '[16*]c1cccc([16*])c1N=C(S)N1CC2CC(C1)c1cccc(=O)n1C2', '[8*]CC'] | [['[8*]CC', '[16*]c1cccc([16*])c1N=C(S)N1CC2CC(C1)c1cccc(=O)n1C2', ['8', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1N=C(S)N1CC2CC(C1)c1cccc(=O)n1C2', ['8', '16']]] |
CC(C(c1ccc2cc(OCC(C)(C)C(N)=O)ccc2c1)n1ccnc1)N(C)C | {
"ESOL (logS)": -9.9936608,
"LogP": 3.4661000000000026,
"Molecular Weight": 394.51900000000006,
"QED": 0.6349076307189614
} | C23H30N4O2 | ['[4*]C(C)C([8*])[8*]', '[16*]c1ccc2cc([16*])ccc2c1', '[3*]O[3*]', '[4*]CC(C)(C)C(N)=O', '[9*]n1ccnc1', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]CC(C)(C)C(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2cc([16*])ccc2c1', ['3', '16']], ['[4*]C(C)C([8*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C(C)C([8*])[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C(C)C([8*])[8*]', '[16*]c1ccc2cc([16*])ccc2c1', ['8', '16']]] |
CSc1sc(NC(=O)c2c(C)oc(C)c2C)nc1C | {
"ESOL (logS)": -5.986492800000002,
"LogP": 3.9439800000000034,
"Molecular Weight": 296.41700000000003,
"QED": 0.8715066040623486
} | C13H16N2O2S2 | ['[11*]SC', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)oc(C)c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(C)oc(C)c1C', ['6', '16']], ['[11*]SC', '[14*]c1nc(C)c([14*])s1', ['11', '14']]] |
C[C@H]([NH2+]Cc1cccc(COc2ccccc2)c1)c1ccc(F)cn1 | {
"ESOL (logS)": -9.197300600000002,
"LogP": 3.6243000000000025,
"Molecular Weight": 337.418,
"QED": 0.7149951633388116
} | C21H22FN2O+ | ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1', '[14*]c1ccc(F)cn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[14*]c1ccc(F)cn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16... |
CCn1cc(C(=O)NCC(C)(C)C(N)=O)c(C(C)C)n1 | {
"ESOL (logS)": -6.420957399999999,
"LogP": 1.2677,
"Molecular Weight": 280.372,
"QED": 0.8218137048087633
} | C14H24N4O2 | ['[8*]CC', '[9*]n1cc([16*])c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)(C)C(N)=O', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[8*]C(C)C', '[9*]n1cc([16*])c([14*])n1', ['8', '14']]] |
CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N1CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2... | {
"ESOL (logS)": -124.13524119999964,
"LogP": -18.92552000000048,
"Molecular Weight": 4560.37399999999,
"QED": 0.009576343339956486
} | C205H333N63O53S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]... | [['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[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*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO',... |
CC(Sc1ccccn1)C(=O)Nc1ccc2oc(=O)ccc2c1 | {
"ESOL (logS)": -6.511136400000001,
"LogP": 3.3073000000000006,
"Molecular Weight": 326.377,
"QED": 0.5880965236137984
} | C17H14N2O3S | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ccccn1', '[5*]N[5*]', '[16*]c1ccc2oc(=O)ccc2c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2oc(=O)ccc2c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
COc1ccc(OC)c(NC(=O)[C@@H]2CCCN2C(=O)Nc2cccc(C)c2)c1 | {
"ESOL (logS)": -7.819126200000001,
"LogP": 3.6472200000000026,
"Molecular Weight": 383.44800000000004,
"QED": 0.8259960945505493
} | C21H25N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*... |
CCNC(=O)/C=C/c1ccc(C(C)(C)C)cc1 | {
"ESOL (logS)": -5.336343800000002,
"LogP": 3.1334000000000017,
"Molecular Weight": 231.33899999999997,
"QED": 0.7955426573721739
} | C15H21NO | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[8*]C(C)(C)C', '[7*]=Cc1ccc([16*])cc1', ['8', '16']]] |
c1cnc(-c2noc(-c3cc4c(s3)CCC4)n2)cn1 | {
"ESOL (logS)": -4.3285594000000005,
"LogP": 2.743800000000001,
"Molecular Weight": 270.31699999999995,
"QED": 0.7160387878602829
} | C13H10N4OS | ['[14*]c1cnccn1', '[14*]c1noc([14*])n1', '[14*]c1cc2c(s1)CCC2'] | [['[14*]c1cnccn1', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cc2c(s1)CCC2', ['14', '14']]] |
C/C(=N/NC(=O)c1nc(C(C)C)cs1)c1ccc(O)cc1 | {
"ESOL (logS)": -6.188442400000001,
"LogP": 3.126100000000002,
"Molecular Weight": 303.38700000000006,
"QED": 0.6728700793915109
} | C15H17N3O2S | ['[6*]C(=O)N/N=C(/C)c1ccc(O)cc1', '[14*]c1csc([14*])n1', '[8*]C(C)C'] | [['[6*]C(=O)N/N=C(/C)c1ccc(O)cc1', '[14*]c1csc([14*])n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']]] |
COc1ccc(-c2c(NCCc3ccccc3)c(=O)c2=O)cc1 | {
"ESOL (logS)": -7.5016278000000005,
"LogP": 2.612800000000001,
"Molecular Weight": 307.34900000000005,
"QED": 0.7113046375370976
} | C19H17NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[16*]c1c([16*])c(=O)c1=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1c([16*])c(=O)c1=O', ['16', '16']]] |
CCC[NH2+][C@@H](Cc1cnn(C)c1)[C@@H]1CSCCS1 | {
"ESOL (logS)": -6.452754,
"LogP": 1.1532000000000004,
"Molecular Weight": 286.48999999999995,
"QED": 0.8518819541532842
} | C13H24N3S2+ | ['[4*]CCC', '[5*][NH2+][5*]', '[4*][C@H]([8*])C[8*]', '[16*]c1cnn(C)c1', '[13*][C@@H]1CSCCS1'] | [['[4*]CCC', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C[8*]', '[13*][C@@H]1CSCCS1', ['8', '13']], ['[4*][C@H]([8*])C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CCc1cnc(CN(C)C(=O)Nc2cnns2)s1 | {
"ESOL (logS)": -5.4941354,
"LogP": 2.2209000000000003,
"Molecular Weight": 283.382,
"QED": 0.933635183609152
} | C10H13N5OS2 | ['[8*]CC', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cnns1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnns1', ['5', '14']], ['[8*]CC', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']]] |
c1ccc(CCCN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1 | {
"ESOL (logS)": -7.570676000000002,
"LogP": 4.671100000000004,
"Molecular Weight": 305.46500000000003,
"QED": 0.7931062692364912
} | C22H27N | ['[16*]c1ccccc1', '[4*]CCC[8*]', '[5*]N1CC[C@H]2c3ccccc3CC[C@H]2C1'] | [['[4*]CCC[8*]', '[5*]N1CC[C@H]2c3ccccc3CC[C@H]2C1', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNCc1nc(-c2ccc3c(c2)OCO3)c[nH]1 | {
"ESOL (logS)": -4.058405,
"LogP": 1.5247999999999997,
"Molecular Weight": 231.25499999999997,
"QED": 0.8405537403883713
} | C12H13N3O2 | ['[5*]NC', '[4*]C[8*]', '[14*]c1c[nH]c([14*])n1', '[16*]c1ccc2c(c1)OCO2'] | [['[4*]C[8*]', '[5*]NC', ['4', '5']], ['[4*]C[8*]', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(Br)cc1 | {
"ESOL (logS)": -7.782977200000001,
"LogP": 4.513480000000003,
"Molecular Weight": 398.304,
"QED": 0.823181565030305
} | C20H20BrN3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(Br)cc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(Br)cc1', ['5', '16']]] |
CCc1c(C)nc(O)c(N(C)C)c1C(=O)c1cccc(C#N)c1 | {
"ESOL (logS)": -6.102908800000002,
"LogP": 2.8267000000000015,
"Molecular Weight": 309.369,
"QED": 0.8787539101795553
} | C18H19N3O2 | ['[8*]CC', '[16*]c1c(C)nc(O)c([16*])c1[16*]', '[5*]N(C)C', '[6*]C([6*])=O', '[16*]c1cccc(C#N)c1'] | [['[5*]N(C)C', '[16*]c1c(C)nc(O)c([16*])c1[16*]', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1c(C)nc(O)c([16*])c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[8*]CC', '[16*]c1c(C)nc(O)c([16*])c1[16*]', ['8', '16']]] |
CN(C(=O)/C=C/c1ccoc1)[C@@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1 | {
"ESOL (logS)": -8.880329200000006,
"LogP": 4.605500000000005,
"Molecular Weight": 446.59100000000035,
"QED": 0.6819891062000443
} | C28H34N2O3 | ['[5*]N([5*])C', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccoc1', '[5*]N1CCC23C[C@H]([15*])CCC2(Cc2ccc(O)cc23)C1', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C=[7*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC23C[C@H]([15*])CCC2(Cc2ccc(O)cc23)C1', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCC23C[C@H]([15*])CCC2(Cc2ccc(O)cc23)C1', ['5', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccoc1', ['7', '7']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CN1CC2CCC1([C@H](NC(=O)c1ccnc(C(F)(F)F)c1F)c1ccccc1)CC2 | {
"ESOL (logS)": -8.037465600000003,
"LogP": 4.5850000000000035,
"Molecular Weight": 421.43800000000016,
"QED": 0.7351626706015854
} | C22H23F4N3O | ['[15*]C12CCC(CC1)CN2C', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccc([16*])c1F', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nccc([16*])c1F', ['6', '16']], ['[4*]C([8*])[8*]', '[15*]C12CCC(CC1)CN2C', ['8', '13']], ['[8*]C(F)(F)F', '[14*]c1nccc([16*])c1F', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1noc(CC)c1CNC(=O)c1cc2c(cc1O)OCO2 | {
"ESOL (logS)": -6.3487708000000005,
"LogP": 2.1637000000000004,
"Molecular Weight": 318.32900000000006,
"QED": 0.877212009330647
} | C16H18N2O5 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2c(cc1O)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c(cc1O)OCO2', ['6', '16']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']]] |
c1ccc(C(NCc2cnc(-c3ncccn3)s2)C2CCC2)cc1 | {
"ESOL (logS)": -8.635669800000002,
"LogP": 4.231100000000003,
"Molecular Weight": 336.4640000000001,
"QED": 0.7316567158974853
} | C19H20N4S | ['[16*]c1ccccc1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[14*]c1ncccn1', '[15*]C1CCC1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C([8*])[8*]', '[15*]C1CCC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cnc([14*])s1', '[14*]c1ncccn1', ['14', '14']]] |
Cc1nc(-c2c(-c3ccccc3)ncn2CCNc2ccccc2)c[nH]1 | {
"ESOL (logS)": -8.7605444,
"LogP": 4.3607200000000015,
"Molecular Weight": 343.43399999999997,
"QED": 0.546726680743593
} | C21H21N5 | ['[14*]c1c[nH]c(C)n1', '[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1', '[4*]CC[8*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cnc([14*])c1[14*]', ['8', '9']], ['[14*]c1c[nH]c(C)n1', '[9*]n1cnc([14*])c1[14*]', ['14', '14']], ['[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)C[C@H](NCCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccccc3)c12)C(=O)O | {
"ESOL (logS)": -12.438647200000002,
"LogP": 4.567400000000003,
"Molecular Weight": 459.54600000000016,
"QED": 0.32097211341702075
} | C27H29N3O4 | ['[4*][C@@H](CC(C)C)C(=O)O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1c2ccccc2c2cc([14*])nc([14*])c21', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*][C@@H](CC(C)C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[9*]n1c2ccccc2c2cc([14*])nc([14*])c21', ['6', '14']], ['[8*]C[8*]', '[9*]n1c2ccccc2c2cc([14*])nc([14*])c21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c2ccccc2c2cc([14*])nc([14*])c21', ['8', '14']], ['[8*]C[8*]', '... |
CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.9127644,
"LogP": 3.448800000000002,
"Molecular Weight": 344.84199999999987,
"QED": 0.8512901563282033
} | C19H21ClN2O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)(C)C1CCC(=NNC(=O)C(=O)NCc2cccnc2)CC1 | {
"ESOL (logS)": -5.2286474,
"LogP": 2.4063,
"Molecular Weight": 330.4320000000001,
"QED": 0.6592304273453309
} | C18H26N4O2 | ['[8*]C(C)(C)C', '[1*]C(=O)C(=O)NN=C1CCC([15*])CC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C(=O)NN=C1CCC([15*])CC1', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)C', '[1*]C(=O)C(=O)NN=C1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(C)(C)CCCCN1Cc2c(n(CC(=O)c3ccccc3)c3cc(-c4ccccc4)nn3c2=O)C1=O | {
"ESOL (logS)": -11.730391200000005,
"LogP": 5.218100000000006,
"Molecular Weight": 496.6110000000002,
"QED": 0.24761837820222132
} | C30H32N4O3 | ['[8*]CCCCC(C)(C)C', '[9*]n1c2c(c(=O)n3nc([14*])cc13)CN([10*])C2=O', '[6*]C(=O)C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1c2c(c(=O)n3nc([14*])cc13)CN([10*])C2=O', ['8', '9']], ['[8*]CCCCC(C)(C)C', '[9*]n1c2c(c(=O)n3nc([14*])cc13)CN([10*])C2=O', ['8', '10']], ['[9*]n1c2c(c(=O)n3nc([14*])cc13)CN([10*])C2=O', '[16*]c1ccccc1', ['14', '16']]] |
CN(CC(=O)NCC(F)(F)F)C(=O)c1ccc(C#N)cc1 | {
"ESOL (logS)": -5.2158938,
"LogP": 1.30878,
"Molecular Weight": 299.252,
"QED": 0.9106882291463178
} | C13H12F3N3O2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(F)(F)F', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
C=C(C)[C@@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)OC)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C | {
"ESOL (logS)": -10.244837000000004,
"LogP": 4.236000000000004,
"Molecular Weight": 518.7350000000004,
"QED": 0.2967433182421647
} | C31H50O6 | ['[8*][C@H](CO)CC[C@H](O)C(=C)C', '[15*][C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@]([15*])(C)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@]([15*])(C)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C', ['6', '15']], ['[8*][C@H](CO)CC[C@H](O)C(=C)C', '[15*][C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@]([15*])(C)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C', ['8', '15']]] |
Cc1cc(C(=O)Nc2c(C)cccc2C)c2cnn(C)c2n1 | {
"ESOL (logS)": -4.796911400000001,
"LogP": 3.1458600000000017,
"Molecular Weight": 294.35800000000006,
"QED": 0.7895472427745673
} | C17H18N4O | ['[16*]c1cc(C)nc2c1cnn2C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2c1cnn2C', ['6', '16']]] |
Cc1ccc(C(=O)OCc2csc(-c3ccccn3)n2)s1 | {
"ESOL (logS)": -6.842896000000002,
"LogP": 3.932020000000003,
"Molecular Weight": 316.40700000000004,
"QED": 0.6843173013851114
} | C15H12N2O2S2 | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
CCCNC(=O)Cn1c(CC(C)C)nc2c(N)cccc21 | {
"ESOL (logS)": -7.148264999999999,
"LogP": 2.3431999999999995,
"Molecular Weight": 288.395,
"QED": 0.801324406494346
} | C16H24N4O | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2c(N)cccc21', '[8*]CC(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2c(N)cccc21', ['8', '9']], ['[8*]CC(C)C', '[9*]n1c([14*])nc2c(N)cccc21', ['8', '14']]] |
CC(=O)c1ccc(C(=O)OCc2ccc(C)nc2)cc1 | {
"ESOL (logS)": -6.0639206,
"LogP": 2.9496200000000012,
"Molecular Weight": 269.29999999999995,
"QED": 0.6322171724100404
} | C16H15NO3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(C)nc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
Cc1cc(C)c(NC(=O)C2CCCO2)c(C)c1NC(=O)C1CCCO1 | {
"ESOL (logS)": -6.345369200000001,
"LogP": 2.8468600000000013,
"Molecular Weight": 346.42700000000013,
"QED": 0.8788245612850403
} | C19H26N2O4 | ['[16*]c1c(C)cc(C)c([16*])c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)c([16*])c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)c([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
COc1ccccc1OCC(=O)Nc1nc2c(OC)cccc2s1 | {
"ESOL (logS)": -8.0517604,
"LogP": 3.3310000000000013,
"Molecular Weight": 344.392,
"QED": 0.7426509045262344
} | C17H16N2O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc2c([16*])cccc2s1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1nc2c([16*])cccc2s1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cccc2s1', ['5', '14']]] |
C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1 | {
"ESOL (logS)": -12.385424800000003,
"LogP": 5.297300000000005,
"Molecular Weight": 474.8590000000001,
"QED": 0.4972418325439178
} | C22H22ClF3O6 | ['[13*][C@@]1(C)CCc2ccc([16*])cc2O1', '[6*]C(=O)O', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[13*][C@@]1(C)CCc2ccc([16*])cc2O1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[6*]C(=O)O',... |
O=C1CCCCN1Cn1cc(I)cn1 | {
"ESOL (logS)": -3.9320888000000003,
"LogP": 1.4577000000000002,
"Molecular Weight": 305.119,
"QED": 0.7759432764866071
} | C9H12IN3O | ['[10*]N1CCCCC1=O', '[8*]C[8*]', '[9*]n1cc(I)cn1'] | [['[8*]C[8*]', '[9*]n1cc(I)cn1', ['8', '9']], ['[8*]C[8*]', '[10*]N1CCCCC1=O', ['8', '10']]] |
CCOCCn1c(=NC(=O)c2ccno2)sc2ccccc21 | {
"ESOL (logS)": -6.666786,
"LogP": 2.4684,
"Molecular Weight": 317.37000000000006,
"QED": 0.6778726091923737
} | C15H15N3O3S | ['[4*]CC', '[3*]O[3*]', '[4*]CC[8*]', '[6*]C(=O)N=c1sc2ccccc2n1[9*]', '[14*]c1ccno1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[6*]C(=O)N=c1sc2ccccc2n1[9*]', '[14*]c1ccno1', ['6', '14']], ['[4*]CC[8*]', '[6*]C(=O)N=c1sc2ccccc2n1[9*]', ['8', '9']]] |
CCc1sc(C(=O)NCc2ccc3c(c2)OCCO3)cc1C | {
"ESOL (logS)": -6.529617600000002,
"LogP": 3.320120000000002,
"Molecular Weight": 317.4100000000001,
"QED": 0.9408066190507407
} | C17H19NO3S | ['[8*]CC', '[14*]c1cc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)c([14*])s1', ['6', '14']], ['[8*]CC', '[14*]c1cc(C)c([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
CN(CCc1ccccn1)C(=O)c1cccs1 | {
"ESOL (logS)": -5.677691,
"LogP": 2.4578000000000007,
"Molecular Weight": 246.33499999999998,
"QED": 0.8299357251543038
} | C13H14N2OS | ['[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1ccccn1', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCc1ccc(Nc2nc3ccccc3c3nnc(C)n23)cc1 | {
"ESOL (logS)": -5.996797400000002,
"LogP": 3.8919200000000025,
"Molecular Weight": 303.369,
"QED": 0.6235700877868494
} | C18H17N5 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc2ccccc2c2nnc(C)n12'] | [['[5*]N[5*]', '[14*]c1nc2ccccc2c2nnc(C)n12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nc(C)c(CC(=O)Nc2ccc(C)c(C)c2)c(=O)[nH]1 | {
"ESOL (logS)": -4.875562799999999,
"LogP": 2.18478,
"Molecular Weight": 285.347,
"QED": 0.9073439937244335
} | C16H19N3O2 | ['[16*]c1c(C)nc(C)[nH]c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']]] |
CCc1noc([C@H](C)N2CC[NH+](Cc3nc(-c4ccc(OC)cc4)no3)CC2)n1 | {
"ESOL (logS)": -7.628693999999999,
"LogP": 1.1522999999999994,
"Molecular Weight": 399.47500000000014,
"QED": 0.63234268684322
} | C20H27N6O3+ | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*][C@H]([8*])C', '[5*]N1CC[NH+]([5*])CC1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*][C@H]([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ... |
Cc1cc(C)n(Cc2cccc(C(=O)n3ncc(C#N)c3N)c2)n1 | {
"ESOL (logS)": -4.7070928,
"LogP": 1.8871199999999997,
"Molecular Weight": 320.35600000000005,
"QED": 0.7935150009074601
} | C17H16N6O | ['[9*]n1nc(C)cc1C', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)n1ncc(C#N)c1N'] | [['[6*]C(=O)n1ncc(C#N)c1N', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
c1ccc(-c2nc(-c3ccccn3)cc3ccccc23)cc1 | {
"ESOL (logS)": -6.065739200000003,
"LogP": 4.963800000000003,
"Molecular Weight": 282.34600000000006,
"QED": 0.5188266954784563
} | C20H14N2 | ['[16*]c1ccccc1', '[14*]c1cc2ccccc2c([14*])n1', '[14*]c1ccccn1'] | [['[14*]c1cc2ccccc2c([14*])n1', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1cc2ccccc2c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(c1ccc(COc2ccc(F)cc2)o1)N1CCc2cnccc21 | {
"ESOL (logS)": -6.898923600000002,
"LogP": 3.595600000000002,
"Molecular Weight": 338.3380000000001,
"QED": 0.7293299987639275
} | C19H15FN2O3 | ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[5*]N1CCc2cnccc21'] | [['[1*]C([6*])=O', '[5*]N1CCc2cnccc21', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
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