smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc2c(c1)SC(C(=O)N=c1[nH]cn[nH]1)C2 | {
"ESOL (logS)": -2.6140239999999997,
"LogP": 1.1905199999999998,
"Molecular Weight": 260.32200000000006,
"QED": 0.8085382723435306
} | C12H12N4OS | ['[13*]C1Cc2ccc(C)cc2S1', '[6*]C(=O)N=c1[nH]cn[nH]1'] | [['[6*]C(=O)N=c1[nH]cn[nH]1', '[13*]C1Cc2ccc(C)cc2S1', ['6', '13']]] |
Cc1cc(OCC(=O)N2CC(=O)Nc3ccccc32)ccc1Cl | {
"ESOL (logS)": -5.7446678,
"LogP": 3.012520000000001,
"Molecular Weight": 330.7710000000001,
"QED": 0.940771323020969
} | C17H15ClN2O3 | ['[16*]c1ccc(Cl)c(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CC(=O)Nc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(=O)Nc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(C)c1', ['3', '16']]] |
Cc1cccc(NC(=O)CSc2ncnc3c2nnn3C)c1C | {
"ESOL (logS)": -5.6348284,
"LogP": 2.10594,
"Molecular Weight": 328.40100000000007,
"QED": 0.582994984983825
} | C15H16N6OS | ['[16*]c1cccc(C)c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncnc2c1nnn2C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1ncnc2c1nnn2C', ['11', '14']]] |
CCOC(=O)N1CCC(NC(=O)c2ccc(=O)n(C)c2)CC1 | {
"ESOL (logS)": -4.033250000000001,
"LogP": 0.7359999999999998,
"Molecular Weight": 307.35000000000014,
"QED": 0.8927180294100412
} | C15H21N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1', ['6', '16']]] |
CCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1 | {
"ESOL (logS)": -11.096262600000005,
"LogP": 6.659520000000006,
"Molecular Weight": 486.5750000000002,
"QED": 0.28571107734997053
} | C31H26N4O2 | ['[8*]CC', '[9*]n1c([14*])nc2c(C)cc([16*])cc21', '[14*]c1ccccn1', '[8*]C[8*]', '[9*]n1ccc2cc([16*])ccc21', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c(C)cc([16*])cc21', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])nc2c(C)cc([16*])cc21', ['8', '14']], ['[8*]C[8*]', '[9*]n1ccc2cc([16*])ccc21', ['8', '16']], ['[9*]n1ccc2cc([16*])ccc21', '[16*]c1ccccc1[16*]', ['9', '16']], ['[14*]c1ccccn1', '... |
C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3[nH]ncc3c2)c1.Cl.Cl | {
"ESOL (logS)": -6.653027800000001,
"LogP": 1.5865000000000005,
"Molecular Weight": 447.3440000000001,
"QED": 0.4687103780825615
} | C17H20Cl2N4O4S | ['[1*]C(=O)[C@@H](N)[C@@H](C)O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[16*]c1ccc2[nH]ncc2c1', 'Cl', 'Cl'] | [['[1*]C(=O)[C@@H](N)[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[12*]S(=O)(=O)c1cccc([16*])c1', '[16*]c1ccc2[nH]ncc2c1', ['16', '16']]] |
CC(C)C[C@H](NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O | {
"ESOL (logS)": -21.829729,
"LogP": 0.9191000000000096,
"Molecular Weight": 791.0799999999995,
"QED": 0.052484623798070534
} | C38H66N8O8Si | ['[4*][C@@H](CC(C)C)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[Si](C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCCCN'] | [['[1*]C(=O)[C@@H]([4*])C[Si](C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCCCN', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC(C)C)C(=O)O', '[5... |
Cc1cc2c(cc1C#N)[C@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1C2 | {
"ESOL (logS)": -4.848984800000001,
"LogP": 3.687500000000001,
"Molecular Weight": 356.42900000000003,
"QED": 0.7226376844318648
} | C22H20N4O | ['[5*]N1CCC[C@@H]2c3cc(C#N)c(C)cc3C[C@@H]21', '[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@@H]2c3cc(C#N)c(C)cc3C[C@@H]21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']]] |
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC | {
"ESOL (logS)": -35.2439628,
"LogP": 8.884900000000007,
"Molecular Weight": 779.1089999999992,
"QED": 0.027897379943294085
} | C45H78O10 | ['[7*]=CCCCCC', '[7*]=CCC=[7*]', '[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[1*]C(=O)CCCCCCCC=[7*]', '[7*]=CCC=[7*]', '[7*]=CCCCCC'] | [['[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['... |
CCCn1nnnc1CSc1nnc(-c2ccccc2)o1 | {
"ESOL (logS)": -7.1546526,
"LogP": 2.4254000000000007,
"Molecular Weight": 302.36300000000006,
"QED": 0.6465212732279993
} | C13H14N6OS | ['[8*]CCC', '[9*]n1nnnc1[14*]', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CCCC(=O)Nc1cccc(NC(=O)c2ccc(F)cc2)c1 | {
"ESOL (logS)": -7.542522600000002,
"LogP": 3.816600000000002,
"Molecular Weight": 300.333,
"QED": 0.8816615907253654
} | C17H17FN2O2 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
CC(=O)c1cccc(NC(=O)N2CCO[C@H](CCc3ccccc3)C2)c1 | {
"ESOL (logS)": -7.826551800000002,
"LogP": 3.7547000000000024,
"Molecular Weight": 352.434,
"QED": 0.8338372384555522
} | C21H24N2O3 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCO[C@H]([13*])C1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCO[C@H]([13*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC[8*]', '[5*]N1CCO[C@H]([13*])C1', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N)ncc3Cl)cnc2N)CC1 | {
"ESOL (logS)": -5.777810200000001,
"LogP": 1.7163000000000002,
"Molecular Weight": 454.9260000000003,
"QED": 0.45355193010962147
} | C20H23ClN10O | ['[5*]N1CCC(C)(N)CC1', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc(N)c([14*])n1', '[14*]c1nc(N)ncc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N1CCC(C)(N)CC1', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(N)c([14*])n1', ['6', '14']], ['[14*]c1cnc(N)c([14*])n1', '[14*]c1nc(N)ncc1Cl', ['14', '14']]] |
CCN(Cc1ccccn1)C(=O)[C@H](NC(=O)c1ccccc1Cl)C(C)C | {
"ESOL (logS)": -9.303083800000001,
"LogP": 3.5381000000000027,
"Molecular Weight": 373.884,
"QED": 0.8069753508622673
} | C20H24ClN3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*]C[8*]', '[1... |
O=C(NCCCn1cncn1)C1COc2ccccc2O1 | {
"ESOL (logS)": -5.2588754,
"LogP": 0.6243999999999996,
"Molecular Weight": 288.3070000000001,
"QED": 0.8162226767506613
} | C14H16N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cncn1', '[13*]C1COc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1COc2ccccc2O1', ['6', '13']], ['[4*]CCC[8*]', '[9*]n1cncn1', ['8', '9']]] |
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO | {
"ESOL (logS)": -2.8555038000000037,
"LogP": -4.863099999999993,
"Molecular Weight": 315.36400000000003,
"QED": 0.21688207208310997
} | C11H23O8S+ | ['[13*][C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO', ['8', '13']]] |
CN(CCNc1nc2ccccc2[nH]1)CCNc1nc2ccccc2[nH]1 | {
"ESOL (logS)": -9.1563904,
"LogP": 2.8950000000000005,
"Molecular Weight": 349.44200000000006,
"QED": 0.39302779983869623
} | C19H23N7 | ['[5*]N([5*])C', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1'] | [['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']]] |
COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(N=C=S)cc1 | {
"ESOL (logS)": -9.290466600000002,
"LogP": 4.732200000000004,
"Molecular Weight": 380.51300000000003,
"QED": 0.41262627664747836
} | C22H24N2O2S | ['[3*]OC', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', '[5*]N1CCCC[C@@H]1[13*]', '[4*]C[8*]', '[16*]c1ccc(N=C=S)cc1'] | [['[1*]C(=O)C([8*])[8*]', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CCCC[C@@H]1[13*]', ['4', '5']], ['[1*]C(=O)C([8*])[8*]', '[5*]N1CCCC[C@@H]1[13*]', ['8', '13']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(N=C=S)cc1', ['8', '16']]] |
Cc1c(C(=O)N(C)C)sc(NC(=O)CC#N)c1C#N | {
"ESOL (logS)": -4.310963599999999,
"LogP": 1.48218,
"Molecular Weight": 276.32099999999997,
"QED": 0.9037483696005162
} | C12H12N4O2S | ['[14*]c1sc([14*])c(C#N)c1C', '[1*]C([6*])=O', '[5*]N(C)C', '[5*]N[5*]', '[1*]C(=O)CC#N'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)CC#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc([14*])c(C#N)c1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc([14*])c(C#N)c1C', ['6', '14']]] |
CN(C)c1ccc(-c2nnc(C(=O)NC3CC3)n2C)cc1 | {
"ESOL (logS)": -5.0805652,
"LogP": 1.4402999999999997,
"Molecular Weight": 285.351,
"QED": 0.9230452954402198
} | C15H19N5O | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nnc([14*])n1C', ['6', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(O)c1cccc(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)[O-])c2)c1.[Li+] | {
"ESOL (logS)": -6.4646832000000005,
"LogP": 0.9784000000000002,
"Molecular Weight": 436.1760000000001,
"QED": 0.5805371204191906
} | C21H12Cl2LiNO5 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', '[6*]C(=O)[O-]', '[Li+]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']], ['[6*]C(=O)[O-]', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])c(... |
CCOC(=O)c1nsc(C(=O)Nc2cccc(C)c2)c1N | {
"ESOL (logS)": -5.716739400000001,
"LogP": 2.46272,
"Molecular Weight": 305.3590000000001,
"QED": 0.8461450175333033
} | C14H15N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']]] |
OCCNC(=S)Nc1ccc(-c2nnc(Sc3ncccn3)o2)cc1 | {
"ESOL (logS)": -7.1081912,
"LogP": 1.9564999999999995,
"Molecular Weight": 374.4510000000001,
"QED": 0.4373837169108508
} | C15H14N6O2S2 | ['[4*]CCO', '[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[14*]c1ncccn1'] | [['[4*]CCO', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CN(C)C(=O)NCC(=O)N1CCN(CCn2cncn2)CC1 | {
"ESOL (logS)": -4.173023800000003,
"LogP": -1.3064999999999958,
"Molecular Weight": 309.374,
"QED": 0.7299641724785099
} | C13H23N7O2 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[9*]n1cncn1'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1cncn1', ['8', '9']]] |
Cc1nn(C)c(C)c1NC(=O)Cc1ccc2ccccc2c1 | {
"ESOL (logS)": -5.738838200000002,
"LogP": 3.371340000000002,
"Molecular Weight": 293.37,
"QED": 0.8045023355519301
} | C18H19N3O | ['[16*]c1c(C)nn(C)c1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
COc1ccccc1CNC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C | {
"ESOL (logS)": -7.356367800000003,
"LogP": 4.290820000000004,
"Molecular Weight": 341.4760000000001,
"QED": 0.9007112475598873
} | C20H23NO2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4cccc(-c5ccccc5)c4)cc3)c12 | {
"ESOL (logS)": -10.050006400000004,
"LogP": 6.705300000000006,
"Molecular Weight": 432.5270000000001,
"QED": 0.33531996241654594
} | C28H24N4O | ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*]C1CCC1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*]C1CCC1', ['14', '15']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1cccc(CNC(=O)C2CC2c2ccccc2)n1 | {
"ESOL (logS)": -6.0235824000000004,
"LogP": 2.809920000000001,
"Molecular Weight": 266.344,
"QED": 0.9242510950960041
} | C17H18N2O | ['[14*]c1cccc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
C=CC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1 | {
"ESOL (logS)": -16.076179200000006,
"LogP": 6.491700000000008,
"Molecular Weight": 720.7109999999998,
"QED": 0.12729886903297546
} | C36H38F6N4O5 | ['[8*]CC=C', '[5*]N1CCCC([15*])([15*])[C@H]1[13*]', '[1*]C([6*])=O', '[16*]c1ccncc1[16*]', '[8*]C(F)(F)F', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])([15*])[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCCC([15*])([15*])[C@H]1[13*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']],... |
O=C(CCCN1CCOC1=O)Nc1nccs1 | {
"ESOL (logS)": -5.5546738,
"LogP": 1.3139999999999998,
"Molecular Weight": 255.29900000000004,
"QED": 0.8608114690883785
} | C10H13N3O3S | ['[1*]C(=O)CCC[8*]', '[10*]N1CCOC1=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C(=O)CCC[8*]', '[10*]N1CCOC1=O', ['8', '10']]] |
C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(OCCOC)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 | {
"ESOL (logS)": -16.925308,
"LogP": 4.293000000000003,
"Molecular Weight": 786.89,
"QED": 0.11022740111674875
} | C43H46N8O7 | ['[1*]C(=O)N1[C@H]2CN([10*])C(=O)[C@H]([13*])N2C(=O)CN1CC=C', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]C[8*]', '[16*]c1cn(C)c2c([16*])cccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)N1[C@H]2CN([10*])C(=O)[C@H]([13*])N2C(=O)CN1CC=C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[... |
COc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(C(F)(F)F)c1 | {
"ESOL (logS)": -6.357685600000002,
"LogP": 4.592700000000003,
"Molecular Weight": 388.4330000000001,
"QED": 0.814316023792912
} | C22H23F3N2O | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCC2', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCC2', ['16', '16']]] |
CCOc1ccc(CC(=O)Nc2cc(C(C)=O)ccc2OC)cc1 | {
"ESOL (logS)": -8.910707000000002,
"LogP": 3.4777000000000022,
"Molecular Weight": 327.38000000000005,
"QED": 0.790862751353132
} | C19H21NO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[1*]C(=O... |
Cc1noc(C)c1CCC(=O)NCCc1ccccn1 | {
"ESOL (logS)": -6.8907853999999995,
"LogP": 1.9779399999999998,
"Molecular Weight": 273.336,
"QED": 0.8734740327035686
} | C15H19N3O2 | ['[16*]c1c(C)noc1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
O=C(Cn1cnnn1)Nc1ccc(OC(F)F)c(Cl)c1 | {
"ESOL (logS)": -5.9476252,
"LogP": 1.5665999999999998,
"Molecular Weight": 303.656,
"QED": 0.9063176407603015
} | C10H8ClF2N5O2 | ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]OC(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', ['8', '9']]] |
COc1c(C)cnc(CN(C)C(=O)c2ccc(O)c(Cl)c2)c1C | {
"ESOL (logS)": -6.648869800000002,
"LogP": 3.3382400000000025,
"Molecular Weight": 334.803,
"QED": 0.9310959415562499
} | C17H19ClN2O3 | ['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncc(C)c([16*])c1C', ['8', '14']]] |
CNc1nc(CNC(=O)Nc2cc(C#N)ccc2C)cs1 | {
"ESOL (logS)": -5.833083,
"LogP": 2.686600000000001,
"Molecular Weight": 301.375,
"QED": 0.8095830157450429
} | C14H15N5OS | ['[5*]NC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(C#N)ccc1C'] | [['[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*]NC', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(C#N)ccc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1 | {
"ESOL (logS)": -6.028601000000001,
"LogP": 1.3289999999999988,
"Molecular Weight": 481.5050000000004,
"QED": 0.4674155021913093
} | C25H27N3O7 | ['[3*]OC', '[1*]C(=O)C1=C(C([1*])=O)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H]([13*])N([5*])C3=N1', '[3*]OC', '[1*]C([6*])=O', '[3*]OC', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C(=O)C1=C(C([1*])=O)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H]([13*])N([5*])C3=N1', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C([1*])=O)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H]([13*])N([5*])C3=N1', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[1*]C(=O)C1=C(C([1*])=O)[C@@H]2N(C)c3ccccc3[C@@]23C... |
Oc1ccc2c(c1)nc(C1CC1)n2-c1ccccc1F | {
"ESOL (logS)": -5.0803922,
"LogP": 3.747600000000001,
"Molecular Weight": 268.291,
"QED": 0.7683344474470252
} | C16H13FN2O | ['[9*]n1c([14*])nc2cc(O)ccc21', '[15*]C1CC1', '[16*]c1ccccc1F'] | [['[9*]n1c([14*])nc2cc(O)ccc21', '[16*]c1ccccc1F', ['9', '16']], ['[9*]n1c([14*])nc2cc(O)ccc21', '[15*]C1CC1', ['14', '15']]] |
Cc1cc(C(=O)N2Cc3nnn(C)c3C(COCC3CC3)C2)c(C)[nH]1 | {
"ESOL (logS)": -6.486803400000001,
"LogP": 1.9262399999999997,
"Molecular Weight": 343.43100000000015,
"QED": 0.8998836629352668
} | C18H25N5O2 | ['[16*]c1cc(C)[nH]c1C', '[1*]C([6*])=O', '[4*]CC1CN([5*])Cc2nnn(C)c21', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[4*]CC1CN([5*])Cc2nnn(C)c21', ['1', '5']], ['[3*]O[3*]', '[4*]CC1CN([5*])Cc2nnn(C)c21', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(C)[nH]c1C', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1cc(OC)c2c(c1)OCC(Cc1ccccc1O)C2=O | {
"ESOL (logS)": -6.144231400000002,
"LogP": 2.843400000000002,
"Molecular Weight": 314.33700000000005,
"QED": 0.9398359409992378
} | C18H18O5 | ['[3*]OC', '[15*]C1COc2cc([16*])cc([16*])c2C1=O', '[3*]OC', '[8*]C[8*]', '[16*]c1ccccc1O'] | [['[3*]OC', '[15*]C1COc2cc([16*])cc([16*])c2C1=O', ['3', '16']], ['[3*]OC', '[15*]C1COc2cc([16*])cc([16*])c2C1=O', ['3', '16']], ['[8*]C[8*]', '[15*]C1COc2cc([16*])cc([16*])c2C1=O', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
CC1CCCN(c2ncccc2C(=O)NCCN2CCOCC2)C1 | {
"ESOL (logS)": -6.0745146000000005,
"LogP": 1.3798999999999997,
"Molecular Weight": 332.4480000000002,
"QED": 0.8827324985347129
} | C18H28N4O2 | ['[5*]N1CCCC(C)C1', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCCC(C)C1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
Cc1cc2c(s1)CCC(CN[C@H]1CC[C@@H](Oc3ccccc3)[C@@H]1O)C2=O | {
"ESOL (logS)": -7.499448000000002,
"LogP": 3.362120000000002,
"Molecular Weight": 371.50200000000007,
"QED": 0.8461272012666657
} | C21H25NO3S | ['[15*]C1CCc2sc(C)cc2C1=O', '[4*]C[8*]', '[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])[C@H]1O', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[15*][C@@H]1CC[C@H]([15*])[C@H]1O', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])[C@H]1O', ['5', '15']], ['[4*]C[8*]', '[15*]C1CCc2sc(C)cc2C1=O', ['8', '15']]] |
Cc1cnc(C(=O)NCCCOC(C)c2ccccc2)cn1 | {
"ESOL (logS)": -8.236232399999999,
"LogP": 2.6827200000000007,
"Molecular Weight": 299.37399999999997,
"QED": 0.7983759601030985
} | C17H21N3O2 | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1-c1ccccn1 | {
"ESOL (logS)": -7.1316406000000026,
"LogP": 3.859300000000003,
"Molecular Weight": 370.36800000000005,
"QED": 0.40178702588726173
} | C21H14N4O3 | ['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1', '[14*]c1ccccn1'] | [['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']], ['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[14*]c1ccccn1', ['9', '14']]] |
OC(CNCc1c[nH]nc1-c1cccnc1)c1ccccc1F | {
"ESOL (logS)": -7.2879776,
"LogP": 2.434,
"Molecular Weight": 312.348,
"QED": 0.6534240849985709
} | C17H17FN4O | ['[4*]CC([8*])O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', '[16*]c1cccnc1', '[16*]c1ccccc1F'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccccc1F', ['8', '16']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1cccnc1', ['14', '16']]] |
CS(=O)(=O)N1CCc2cc(C(=O)NC[C@H]3CCCO3)ccc21 | {
"ESOL (logS)": -5.0593174,
"LogP": 0.9174999999999998,
"Molecular Weight": 324.4020000000001,
"QED": 0.8933824174305639
} | C15H20N2O4S | ['[12*]S(C)(=O)=O', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@H]1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCc2cc([16*])ccc21', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['6', '16']], ['[4*]C[8*]', '[13*][C@H]1CCCO1', ['8', '13']]] |
Cc1cc2c(s1)NC(=O)CN=C2c1cccs1 | {
"ESOL (logS)": -3.7083634000000005,
"LogP": 2.9075200000000008,
"Molecular Weight": 262.359,
"QED": 0.8432188188276736
} | C12H10N2OS2 | ['Cc1cc2c(s1)NC(=O)CN=C2c1cccs1'] | [] |
Cc1ccc(-c2csc(NC(=O)CNC(=O)c3ccc(F)cc3)n2)s1 | {
"ESOL (logS)": -7.728990600000002,
"LogP": 3.6876200000000017,
"Molecular Weight": 375.45000000000005,
"QED": 0.7144694513690963
} | C17H14FN3O2S2 | ['[14*]c1ccc(C)s1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[14*]c1ccc(C)s1', '[14*]c1csc([14*])n1', ['14', '14']]] |
CNc1cc(-c2cc(C)c(C)cc2OC)nc(C)n1 | {
"ESOL (logS)": -5.290560200000001,
"LogP": 3.1191600000000017,
"Molecular Weight": 257.337,
"QED": 0.9173687233563879
} | C15H19N3O | ['[5*]NC', '[14*]c1cc([14*])nc(C)n1', '[16*]c1cc(C)c(C)cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1cc(C)c(C)cc1[16*]', ['3', '16']], ['[5*]NC', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[14*]c1cc([14*])nc(C)n1', '[16*]c1cc(C)c(C)cc1[16*]', ['14', '16']]] |
CCOC1CCCN(C(=O)NCCNC(C)=O)C1 | {
"ESOL (logS)": -5.0152608,
"LogP": 0.33300000000000024,
"Molecular Weight": 257.334,
"QED": 0.6974126439081332
} | C12H23N3O3 | ['[4*]CC', '[3*]O[3*]', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
COC(=O)c1nnn(C(C)C(=O)Nc2ccccc2C)c1N | {
"ESOL (logS)": -4.814259,
"LogP": 1.1550199999999995,
"Molecular Weight": 303.3220000000001,
"QED": 0.8194565610984577
} | C14H17N5O3 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', '[1*]C(=O)C([8*])C', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', ['6', '14']], ['[1*]C(=O)C([8*])C', '[9*]n1nnc([14*])c1N', ['8', '9']]] |
CCCn1cc(NC(=O)CCCNC(C)=O)ccc1=O | {
"ESOL (logS)": -7.057160999999999,
"LogP": 1.1130999999999998,
"Molecular Weight": 279.34,
"QED": 0.7337617396577352
} | C14H21N3O3 | ['[8*]CCC', '[9*]n1cc([16*])ccc1=O', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])ccc1=O', ['5', '16']], ['[8*]CCC', '[9*]n1cc([16*])ccc1=O', ['8', '9']]] |
CCCc1cccc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)n1 | {
"ESOL (logS)": -18.274549600000004,
"LogP": 8.093900000000009,
"Molecular Weight": 543.7730000000001,
"QED": 0.21496297158435573
} | C34H41NO3S | ['[8*]CCC', '[7*]=Cc1cccc([14*])n1', '[7*]=Cc1cccc([16*])c1', '[4*][C@@H]([8*])CC[8*]', '[16*]c1ccccc1[16*]', '[8*]C(C)(C)O', '[11*]S[11*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[8*]CC(=O)O'] | [['[4*][C@@H]([8*])CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[7*]=Cc1cccc([14*])n1', '[7*]=Cc1cccc([16*])c1', ['7', '7']], ['[8*]CCC', '[7*]=Cc1cccc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]CC(=O)O', '[15*]C1([15*])CC1', ['8', '15']], ['[4*... |
CN(CC(N)=O)C(=O)C1COc2ccc(Cl)cc2C1 | {
"ESOL (logS)": -4.074831400000001,
"LogP": 0.8348000000000003,
"Molecular Weight": 282.72700000000003,
"QED": 0.8925880552941817
} | C13H15ClN2O3 | ['[5*]N([5*])C', '[4*]CC(N)=O', '[1*]C([6*])=O', '[15*]C1COc2ccc(Cl)cc2C1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(N)=O', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccc(Cl)cc2C1', ['6', '15']]] |
COCc1ccc(C(=O)NCc2cc(Cl)c3c(c2)OCCO3)cc1 | {
"ESOL (logS)": -7.3745356000000015,
"LogP": 3.1876000000000015,
"Molecular Weight": 347.7980000000001,
"QED": 0.9021081989321469
} | C18H18ClNO4 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(Cl)c2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc(Cl)c2c(c1)OCCO2', ['8', '16']]] |
O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)N/N=C/c1ccc(OCc2cc3c(cc2Cl)OCO3)cc1 | {
"ESOL (logS)": -12.605068200000005,
"LogP": 5.194800000000004,
"Molecular Weight": 541.9910000000003,
"QED": 0.22424767438985066
} | C30H24ClN3O5 | ['[4*]CC(=O)N/N=C/c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc2c(cc1Cl)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)N/N=C/c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(=O)N/N=C/c1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc2c(cc1Cl)OCO2', ['8', '16']], ... |
Cc1cccc(-c2[nH]c(CNC(=S)c3ccccc3F)nc2-c2ccc3ncnn3c2)n1 | {
"ESOL (logS)": -8.341126800000003,
"LogP": 4.094220000000003,
"Molecular Weight": 443.51100000000014,
"QED": 0.3981922207841788
} | C23H18FN7S | ['[14*]c1cccc(C)n1', '[14*]c1nc([14*])c([14*])[nH]1', '[4*]C[8*]', '[5*]NC(=S)c1ccccc1F', '[16*]c1ccc2ncnn2c1'] | [['[4*]C[8*]', '[5*]NC(=S)c1ccccc1F', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc([14*])c([14*])[nH]1', ['8', '14']], ['[14*]c1cccc(C)n1', '[14*]c1nc([14*])c([14*])[nH]1', ['14', '14']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc2ncnn2c1', ['14', '16']]] |
O=C(NC1CCS(=O)(=O)C1)c1sccc1-c1ccc(F)cc1 | {
"ESOL (logS)": -5.391153600000001,
"LogP": 2.4711000000000007,
"Molecular Weight": 339.41300000000007,
"QED": 0.9342777443970968
} | C15H14FNO3S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCS(=O)(=O)C1', '[14*]c1sccc1[16*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[14*]c1sccc1[16*]', '[16*]c1ccc(F)cc1', ['16', '16']]] |
Cc1ncc(-c2ccc(S(=O)(=O)NC3CCC(C)CC3)cc2)o1 | {
"ESOL (logS)": -6.752956800000002,
"LogP": 3.5070200000000025,
"Molecular Weight": 334.4410000000001,
"QED": 0.9285207910994704
} | C17H22N2O3S | ['[14*]c1cnc(C)o1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[15*]C1CCC(C)CC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[14*]c1cnc(C)o1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['14', '16']]] |
CCc1nc(NC(=O)c2cccc3c2OC(C)C(=O)N3)sc1C | {
"ESOL (logS)": -5.533602,
"LogP": 2.985620000000001,
"Molecular Weight": 331.39700000000005,
"QED": 0.9058915520299053
} | C16H17N3O3S | ['[8*]CC', '[14*]c1nc([14*])c(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2c1OC(C)C(=O)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OC(C)C(=O)N2', ['6', '16']], ['[8*]CC', '[14*]c1nc([14*])c(C)s1', ['8', '14']]] |
CCNC(=O)CN(CC)C(=O)c1ccsc1-n1c(C)ccc1C | {
"ESOL (logS)": -7.752352600000001,
"LogP": 2.753840000000001,
"Molecular Weight": 333.4570000000001,
"QED": 0.8836013340089902
} | C17H23N3O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[9*]n1c(C)ccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '16']], ['[9*]n1c(C)ccc1C', '[14*]c1sccc1[16*]',... |
Cc1ccc2nc3n(C)c4ccc(C)cc4c(C)c-3c2c1 | {
"ESOL (logS)": -4.405708200000003,
"LogP": 4.756560000000004,
"Molecular Weight": 274.367,
"QED": 0.45196399466307596
} | C19H18N2 | ['Cc1ccc2nc3n(C)c4ccc(C)cc4c(C)c-3c2c1'] | [] |
FC(F)(F)c1ccc(Sc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1 | {
"ESOL (logS)": -9.875879400000002,
"LogP": 7.306700000000001,
"Molecular Weight": 473.3320000000001,
"QED": 0.31524098742558226
} | C18H9Cl2F3N4S2 | ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[14*]c1nc2c([14*])ncnc2s1', '[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl'] | [['[5*]N[5*]', '[14*]c1nc2c([14*])ncnc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc2c([14*])ncnc2s1', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CN(C(=O)c1ccc(CNC(=O)OC(C)(C)C)o1)c1ccc(F)cc1 | {
"ESOL (logS)": -6.973518800000002,
"LogP": 3.7200000000000024,
"Molecular Weight": 348.374,
"QED": 0.9139555264605638
} | C18H21FN2O4 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14... |
O=C(O)c1cc(N(Cc2ccc(Cl)cc2)C(=O)c2ccc(Oc3ccccc3)cc2)ccc1O | {
"ESOL (logS)": -11.583607400000005,
"LogP": 6.383100000000005,
"Molecular Weight": 473.9120000000002,
"QED": 0.3248063973800283
} | C27H20ClNO5 | ['[6*]C(=O)O', '[16*]c1ccc(O)c([16*])c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[1*]C([... |
COc1cccc(OC)c1C(=O)Nc1ccc(Cl)cc1Cl | {
"ESOL (logS)": -7.243936800000001,
"LogP": 4.262900000000002,
"Molecular Weight": 326.1790000000001,
"QED": 0.9129638121211107
} | C15H13Cl2NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']]] |
CC(NC(=O)Cc1ccc[nH]1)c1ccc(OCc2cccnc2)cc1 | {
"ESOL (logS)": -8.9169414,
"LogP": 3.4086000000000016,
"Molecular Weight": 335.407,
"QED": 0.6951878498129823
} | C20H21N3O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', [... |
CCOc1ccc(CCNC(=O)C(=O)Nc2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -8.0129898,
"LogP": 3.036100000000001,
"Molecular Weight": 346.8140000000001,
"QED": 0.7899240678863224
} | C18H19ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8... |
CCNC(=O)c1cccc(NC(=O)c2cc(F)ccc2C)c1 | {
"ESOL (logS)": -6.373820200000001,
"LogP": 3.136120000000002,
"Molecular Weight": 300.333,
"QED": 0.9110718005947208
} | C17H17FN2O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1C', ['6', '16']]] |
Cn1nnc2ccc(C(=O)N(CCC(F)(F)F)C3CCC3)cc21 | {
"ESOL (logS)": -6.395898400000001,
"LogP": 2.9154000000000018,
"Molecular Weight": 326.32200000000006,
"QED": 0.8679252661374167
} | C15H17F3N4O | ['[16*]c1ccc2nnn(C)c2c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC(F)(F)F', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2nnn(C)c2c1', ['6', '16']]] |
O=C1C(NCCc2ccccc2)=C(Cl)C(=O)c2ncccc21 | {
"ESOL (logS)": -6.137366200000001,
"LogP": 2.7433000000000014,
"Molecular Weight": 312.75600000000003,
"QED": 0.942801908629385
} | C17H13ClN2O2 | ['[5*]NC1=C(Cl)C(=O)c2ncccc2C1=O', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]NC1=C(Cl)C(=O)c2ncccc2C1=O', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -8.824635600000004,
"LogP": 6.149200000000004,
"Molecular Weight": 389.4580000000001,
"QED": 0.38727121681788884
} | C26H19N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nc2ccccc2[nH]1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc2ccccc2[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)[C@H]1CC[C@H](C(=O)O)[C@H]2CCC(C(=O)O)=C[C@@H]21 | {
"ESOL (logS)": -5.2052414,
"LogP": 2.790400000000001,
"Molecular Weight": 266.337,
"QED": 0.8233196736685682
} | C15H22O4 | ['[8*]C(C)C', '[15*][C@H]1CC[C@H]([15*])[C@H]2CCC(C(=O)O)=C[C@@H]21', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@H]1CC[C@H]([15*])[C@H]2CCC(C(=O)O)=C[C@@H]21', ['6', '15']], ['[8*]C(C)C', '[15*][C@H]1CC[C@H]([15*])[C@H]2CCC(C(=O)O)=C[C@@H]21', ['8', '15']]] |
Cc1nn(C)c(C)c1Nc1ncc(C(F)(F)F)cc1Cl | {
"ESOL (logS)": -5.3032348,
"LogP": 3.8477400000000017,
"Molecular Weight": 304.703,
"QED": 0.916182695265465
} | C12H12ClF3N4 | ['[16*]c1c(C)nn(C)c1C', '[5*]N[5*]', '[14*]c1ncc([16*])cc1Cl', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1ncc([16*])cc1Cl', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])cc1Cl', ['8', '16']]] |
Cc1noc(CNC(=O)Nc2ccc(F)cc2)n1 | {
"ESOL (logS)": -4.3739012,
"LogP": 1.83882,
"Molecular Weight": 250.233,
"QED": 0.8705420861763875
} | C11H11FN4O2 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
CCOC(=O)NCCC(=O)Nc1ccc(Br)cc1C | {
"ESOL (logS)": -7.035301400000002,
"LogP": 2.8322200000000013,
"Molecular Weight": 329.1940000000001,
"QED": 0.8728331148442936
} | C13H17BrN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc(Br)cc1C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1C', ['5', '16']]] |
CC1CCC(N(C)C(=O)CSc2ccc(C#N)cc2)CC1 | {
"ESOL (logS)": -6.800259000000002,
"LogP": 3.6874800000000025,
"Molecular Weight": 302.4430000000001,
"QED": 0.7967963337668361
} | C17H22N2OS | ['[15*]C1CCC(C)CC1', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[15*]C1CCC(C)CC1', ['5', '15']], ['[11*]S[11*]', '[16*]c1ccc(C#N)cc1', ['11', '16']]] |
CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-n4ccnc4)ccc3s1)CCNC2 | {
"ESOL (logS)": -9.822307200000001,
"LogP": 4.182800000000002,
"Molecular Weight": 466.6360000000002,
"QED": 0.38051375500408835
} | C23H26N6OS2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', '[14*]c1nc2cc([16*])ccc2s1', '[9*]n1ccnc1'] | [['[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*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', ['5', '14']], ['[9*]n1ccnc1', '[14*]c1nc2cc([16*])ccc2s1', ['9', '16']], ['[14*]c1nc2cc([16*])ccc2s1', '[14*]c1sc2c(c1[16*])CCNC2', ['14', '16']... |
COC(=O)c1cc(Cn2cc(C(F)(F)F)ccc2=O)c(C)s1 | {
"ESOL (logS)": -5.719462600000001,
"LogP": 3.0719200000000013,
"Molecular Weight": 331.31500000000005,
"QED": 0.8123128968690667
} | C14H12F3NO3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', '[8*]C[8*]', '[9*]n1cc([16*])ccc1=O', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1cc([16*])c(C)s1', ['8', '16']], ['[8*]C(F)(F)F', '[9*]n1cc([16*])ccc1=O', ['8', '16']]] |
N#Cc1ccc(C2NCCc3ccc(O)cc32)c(F)c1 | {
"ESOL (logS)": -3.5753946,
"LogP": 2.6380800000000004,
"Molecular Weight": 268.29099999999994,
"QED": 0.8356033909972473
} | C16H13FN2O | ['N#Cc1ccc(C2NCCc3ccc(O)cc32)c(F)c1'] | [] |
COc1ccccc1CNC(=O)Nc1ccc(-c2noc(C)n2)cc1 | {
"ESOL (logS)": -7.302327000000002,
"LogP": 3.375320000000001,
"Molecular Weight": 338.3670000000001,
"QED": 0.7442889667087175
} | C18H18N4O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1noc(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1noc(C)n1', '[16*]c1ccc([16*])cc1'... |
Cn1c(CNc2ccc(Cl)cc2)nc2ccccc21 | {
"ESOL (logS)": -5.899300200000001,
"LogP": 3.8388000000000018,
"Molecular Weight": 271.751,
"QED": 0.7843659978293306
} | C15H14ClN3 | ['[14*]c1nc2ccccc2n1C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2n1C', ['8', '14']]] |
Cc1cccc(CN2C(=O)CCC23CCN(c2ccccn2)CC3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -7.686123200000004,
"LogP": 4.213220000000003,
"Molecular Weight": 564.4830000000003,
"QED": 0.5317969312900227
} | C24H26F6N4O5 | ['[14*]c1cccc(C)n1', '[8*]C[8*]', '[5*]N1CCC2(CCC(=O)N2[10*])CC1', '[14*]c1ccccn1', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[5*]N1CCC2(CCC(=O)N2[10*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[8*]C[8*]', '[5*]N1CCC2(CCC(=O)N2[10*])CC1', ['8', '10']], ['[8*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']]] |
CC(C)C(=O)Nc1cccc(NC(=O)N2CCOC(C)C2C)c1 | {
"ESOL (logS)": -5.551297000000001,
"LogP": 2.922200000000001,
"Molecular Weight": 319.40500000000003,
"QED": 0.8996648856543267
} | C17H25N3O3 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOC(C)C1C'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOC(C)C1C', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](O)C(C)C | {
"ESOL (logS)": -25.345737,
"LogP": -0.33030000000000204,
"Molecular Weight": 952.23,
"QED": 0.04588338064047922
} | C45H77N9O11S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[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', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@... | [['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[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', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]'... |
CN(C(=O)C1CCC1C(=O)O)c1nc(-c2ccc(Cl)s2)cs1 | {
"ESOL (logS)": -6.883625200000001,
"LogP": 3.598600000000002,
"Molecular Weight": 356.856,
"QED": 0.908150783928104
} | C14H13ClN2O3S2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CCC1[15*]', '[6*]C(=O)O', '[14*]c1csc([14*])n1', '[14*]c1ccc(Cl)s1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCC1[15*]', ['6', '15']], ['[6*]C(=O)O', '[15*]C1CCC1[15*]', ['6', '15']], ['[14*]c1csc([14*])n1', '[14*]c1ccc(Cl)s1', ['14', '14']]] |
O=C(Cc1ccc[nH]1)N1CCOC(C2CCCO2)C1 | {
"ESOL (logS)": -4.041882999999999,
"LogP": 0.9635999999999998,
"Molecular Weight": 264.32499999999993,
"QED": 0.8845614216426447
} | C14H20N2O3 | ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', '[5*]N1CCOC(C2CCCO2)C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOC(C2CCCO2)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']]] |
COc1cn(CC(=O)Nc2cccc(SC)c2)c(C)cc1=O | {
"ESOL (logS)": -6.7093972000000015,
"LogP": 2.525920000000001,
"Molecular Weight": 318.3980000000001,
"QED": 0.8607194355568858
} | C16H18N2O3S | ['[3*]OC', '[9*]n1cc([16*])c(=O)cc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[11*]SC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1cc([16*])c(=O)cc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c(=O)cc1C', ['8', '9']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
COC(=O)[C@@H]1CCC[C@H](C(=O)OC)N1 | {
"ESOL (logS)": -2.0727294,
"LogP": -0.1569000000000002,
"Molecular Weight": 201.222,
"QED": 0.628965516368093
} | C9H15NO4 | ['[3*]OC', '[1*]C([6*])=O', '[13*][C@@H]1CCC[C@H]([13*])N1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[13*][C@@H]1CCC[C@H]([13*])N1', ['6', '13']], ['[1*]C([6*])=O', '[13*][C@@H]1CCC[C@H]([13*])N1', ['6', '13']]] |
CN(Cc1cccs1)C(=O)c1ccc(CNC(N)=O)cc1 | {
"ESOL (logS)": -6.4698174,
"LogP": 2.1886,
"Molecular Weight": 303.387,
"QED": 0.8881066568231035
} | C15H17N3O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16'... |
Cc1ccn(-c2ccnc(N3CCC(N4CCCCC4)CC3)n2)n1 | {
"ESOL (logS)": -5.215992200000001,
"LogP": 2.425420000000001,
"Molecular Weight": 326.4480000000001,
"QED": 0.8668863528317078
} | C18H26N6 | ['[9*]n1ccc(C)n1', '[14*]c1ccnc([14*])n1', '[5*]N1CCC([15*])CC1', '[5*]N1CCCCC1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCCCC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[9*]n1ccc(C)n1', '[14*]c1ccnc([14*])n1', ['9', '14']]] |
CN(C)c1cccc2c1nc(-c1ccco1)n2CCNCc1ccccc1 | {
"ESOL (logS)": -9.474681200000003,
"LogP": 4.152100000000003,
"Molecular Weight": 360.461,
"QED": 0.5029990929030005
} | C22H24N4O | ['[5*]N(C)C', '[9*]n1c([14*])nc2c([16*])cccc21', '[14*]c1ccco1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[9*]n1c([14*])nc2c([16*])cccc21', ['5', '16']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2c([16*])cccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c([14*])nc2c([16*])cccc21', '[14*]c1ccco1', ['14', '14']]] |
N#Cc1ccc(C(=O)Nc2cc(F)ccc2F)cc1 | {
"ESOL (logS)": -4.6689388,
"LogP": 3.0887800000000007,
"Molecular Weight": 258.227,
"QED": 0.8994157652085315
} | C14H8F2N2O | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)c1ccccc1 | {
"ESOL (logS)": -6.267206000000001,
"LogP": 3.8424000000000014,
"Molecular Weight": 341.37000000000006,
"QED": 0.5943496319498275
} | C21H15N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[14*]c1nc2ccccc2[nH]c1=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1nc2ccccc2[nH]c1=O', '[16*]c1ccccc1[16*]', ['14', '16']]] |
O=C(C1CCCCC1)N1CC2(CCNCC2)C1 | {
"ESOL (logS)": -2.9680067999999995,
"LogP": 1.7787,
"Molecular Weight": 236.35899999999995,
"QED": 0.7524348535541995
} | C14H24N2O | ['[1*]C([6*])=O', '[15*]C1CCCCC1', '[5*]N1CC2(CCNCC2)C1'] | [['[1*]C([6*])=O', '[5*]N1CC2(CCNCC2)C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
O=C(NC1CCCC1)[C@H]1NC(C2=C[C@H]3N=CC=C3C=C2)=NO1 | {
"ESOL (logS)": -4.191271199999999,
"LogP": 1.1801999999999995,
"Molecular Weight": 298.34600000000006,
"QED": 0.8213329881407189
} | C16H18N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[13*][C@H]1NC(C2=C[C@H]3N=CC=C3C=C2)=NO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@H]1NC(C2=C[C@H]3N=CC=C3C=C2)=NO1', ['6', '13']]] |
[O-][n+]1ccc2c(-c3ccccc3Cl)ccnc2c1-c1c(Cl)cccc1Cl | {
"ESOL (logS)": -7.560728000000003,
"LogP": 6.1624000000000025,
"Molecular Weight": 401.68000000000006,
"QED": 0.2978314203188423
} | C20H11Cl3N2O | ['[14*]c1c2nccc([16*])c2cc[n+]1[O-]', '[16*]c1ccccc1Cl', '[16*]c1c(Cl)cccc1Cl'] | [['[14*]c1c2nccc([16*])c2cc[n+]1[O-]', '[16*]c1c(Cl)cccc1Cl', ['14', '16']], ['[14*]c1c2nccc([16*])c2cc[n+]1[O-]', '[16*]c1ccccc1Cl', ['16', '16']]] |
CCN(C(=O)CNc1cc(Br)ccc1Cl)C1CC1 | {
"ESOL (logS)": -7.619113200000003,
"LogP": 3.5253000000000023,
"Molecular Weight": 331.6410000000001,
"QED": 0.8950282645210527
} | C13H16BrClN2O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(Br)ccc1Cl', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Br)ccc1Cl', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']]] |
CC(O)CN1CCN(C(=O)c2cnc(-c3cnccn3)s2)CC1 | {
"ESOL (logS)": -4.804566400000001,
"LogP": 0.7386999999999997,
"Molecular Weight": 333.4170000000001,
"QED": 0.8885156594906565
} | C15H19N5O2S | ['[4*]CC(C)O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(C)O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[14*]c1cnc([14*])s1', '[14*]c1cnccn1', ['14', '14']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.