smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)cc1OC | {
"ESOL (logS)": -11.235067200000003,
"LogP": 3.894000000000003,
"Molecular Weight": 442.55600000000027,
"QED": 0.6354137023999724
} | C25H34N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[4*]C(C)C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']... |
NC(=O)c1csc(CN2CCNC(=O)CC2c2ccccc2)c1 | {
"ESOL (logS)": -5.649861,
"LogP": 1.9101999999999997,
"Molecular Weight": 329.42499999999995,
"QED": 0.8995590222124088
} | C17H19N3O2S | ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', '[4*]C[8*]', '[5*]N1CCNC(=O)CC1[13*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCNC(=O)CC1[13*]', ['4', '5']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])cs1', ['8', '14']], ['[5*]N1CCNC(=O)CC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CCn1cc(-c2nnc(-c3cccs3)o2)c(C)n1 | {
"ESOL (logS)": -5.161646000000001,
"LogP": 2.9899200000000015,
"Molecular Weight": 260.322,
"QED": 0.7260725770757452
} | C12H12N4OS | ['[8*]CC', '[9*]n1cc([16*])c(C)n1', '[14*]c1nnc([14*])o1', '[14*]c1cccs1'] | [['[8*]CC', '[9*]n1cc([16*])c(C)n1', ['8', '9']], ['[14*]c1nnc([14*])o1', '[14*]c1cccs1', ['14', '14']], ['[14*]c1nnc([14*])o1', '[9*]n1cc([16*])c(C)n1', ['14', '16']]] |
C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12 | {
"ESOL (logS)": -18.812618600000004,
"LogP": 3.8480000000000034,
"Molecular Weight": 637.8030000000001,
"QED": 0.12247485196729833
} | C33H43N5O6S | ['[1*]C(=O)C=C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[... |
O=C(CNC(=O)c1cnccn1)NCCCc1nc2ccccc2[nH]1 | {
"ESOL (logS)": -7.1138712,
"LogP": 0.8316999999999994,
"Molecular Weight": 338.37100000000004,
"QED": 0.5524400902386951
} | C17H18N6O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[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']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]CCC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O | {
"ESOL (logS)": -31.806318899999994,
"LogP": 1.4861699999999909,
"Molecular Weight": 1255.4890000000003,
"QED": 0.01575861171687321
} | C65H86N14O12 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[14*]c1cnc[nH]1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[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*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', ... | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[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*])C[8*]', ... |
CC(C)N(C(=O)COc1ccc(N2CCCC2=O)cc1)C1CCC1 | {
"ESOL (logS)": -8.009124600000002,
"LogP": 2.981700000000002,
"Molecular Weight": 330.4280000000001,
"QED": 0.805555060537997
} | C19H26N2O3 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O', '[15*]C1CCC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCC1', ['5', '15']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
COc1cc(CC(=O)NC2CCC(C)CC2)ccc1C | {
"ESOL (logS)": -6.351273000000002,
"LogP": 3.2410200000000025,
"Molecular Weight": 275.392,
"QED": 0.9157888466082488
} | C17H25NO2 | ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCC(C)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
CC(C)(C)c1nc(CN2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)no1 | {
"ESOL (logS)": -6.260497800000001,
"LogP": 2.0349000000000004,
"Molecular Weight": 436.5340000000003,
"QED": 0.718154216423059
} | C20H28N4O5S | ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2'] | [['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CCC[C@H](NC[C@H](O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)O | {
"ESOL (logS)": -20.099099600000002,
"LogP": 1.4912000000000043,
"Molecular Weight": 681.878,
"QED": 0.08948648937950497
} | C31H47N5O8S2 | ['[4*][C@@H](CCC)C(=O)O', '[5*]N[5*]', '[4*]C[C@H](O)[C@@H]([4*])C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCC(=O)O'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CCC)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H](O)[C@@H]([4*])C[... |
O=c1n(CCc2ccc3ccccc3n2)nc2cccc(-c3cccnc3)n12 | {
"ESOL (logS)": -6.791761400000001,
"LogP": 3.3489000000000013,
"Molecular Weight": 367.4120000000001,
"QED": 0.48860501950423985
} | C22H17N5O | ['[9*]n1nc2cccc([14*])n2c1=O', '[8*]CC[8*]', '[14*]c1ccc2ccccc2n1', '[16*]c1cccnc1'] | [['[8*]CC[8*]', '[9*]n1nc2cccc([14*])n2c1=O', ['8', '9']], ['[8*]CC[8*]', '[14*]c1ccc2ccccc2n1', ['8', '14']], ['[9*]n1nc2cccc([14*])n2c1=O', '[16*]c1cccnc1', ['14', '16']]] |
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(C(=O)OC)ccc1OCC=C(C)C | {
"ESOL (logS)": -11.225160000000004,
"LogP": 7.1595000000000075,
"Molecular Weight": 424.62500000000017,
"QED": 0.35888229238859987
} | C28H40O3 | ['[15*][C@]1(C)[C@@H](C)CC[C@]2(C)C(=C)CCC[C@@H]12', '[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[3*]OC', '[3*]O[3*]', '[4*]CC=[7*]', '[7*]=C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]CC=[7*]', '[7*]=C(C)C', ['7', '7']], ['[8*]C[8*]', '[15*][C@]1(C)[C@@H](C)CC[C@]2(C)C(=C)CCC[C@@H]12', ['8',... |
CC(Sc1nnc(Nc2ccccc2)s1)C(=O)N(C)C | {
"ESOL (logS)": -6.786093400000002,
"LogP": 2.850500000000001,
"Molecular Weight": 308.4320000000001,
"QED": 0.8607842043326063
} | C13H16N4OS2 | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
COc1ccc(-c2cc(OC(C)=O)c3c(-c4ccc(OC)cc4)c(N)oc3c2)cc1 | {
"ESOL (logS)": -8.912935800000003,
"LogP": 5.2915000000000045,
"Molecular Weight": 403.43400000000014,
"QED": 0.3599474539562498
} | C24H21NO5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[16*]c1cc([16*])c2c([16*])c(N)oc2c1', '[3*]O[3*]', '[1*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c2c([16*])c(N)oc2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cc([16*])c2c([16*])c(N)oc2c1', ['16', '16']], ['[16*]c1cc([16*])c2c([16*])c(N)oc... |
O=S(=O)(C1CC1)N(Cc1ccsc1)Cc1ccco1 | {
"ESOL (logS)": -7.6462512,
"LogP": 2.8355000000000015,
"Molecular Weight": 297.401,
"QED": 0.8235424624923395
} | C13H15NO3S2 | ['[12*]S(=O)(=O)C1CC1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O.O.O=C(O)C(O)C(O)C(=O)O | {
"ESOL (logS)": -3.6479486000000008,
"LogP": -0.6916,
"Molecular Weight": 443.4930000000002,
"QED": 0.4034339806231229
} | C21H33NO9 | ['CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13', 'O', 'O', 'O=C(O)C(O)C(O)C(=O)O'] | [] |
COc1ccc(C(=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC | {
"ESOL (logS)": -6.9568492000000015,
"LogP": 2.722220000000001,
"Molecular Weight": 338.3630000000001,
"QED": 0.7261075404348256
} | C19H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C([6*])=O', '[9*]n1[nH]c(C)c([16*])c1=O', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[9*]n1[nH]c(C)c([16*])c1=O', ['6', '16']], ['[9*]n1[nH]c(C)c([16*])c1=O', '[16*]c1ccccc1', ['9', '16']]] |
CCOC(=O)c1cccc(CN2CCC(=O)CC2)c1 | {
"ESOL (logS)": -5.433956199999999,
"LogP": 2.0282,
"Molecular Weight": 261.3209999999999,
"QED": 0.7780071346500598
} | C15H19NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCC(=O)CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCC(=O)CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -6.4329364,
"LogP": 2.8931000000000004,
"Molecular Weight": 345.207,
"QED": 0.8928633054719085
} | C13H10Cl2N2O3S | ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c(Cl)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c(Cl)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CC(C)c1ccc(CNCCc2cscn2)cc1[N+](=O)[O-] | {
"ESOL (logS)": -8.726908600000002,
"LogP": 3.5070000000000023,
"Molecular Weight": 305.403,
"QED": 0.482695668184118
} | C15H19N3O2S | ['[8*]C(C)C', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cscn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cscn1', ['8', '14']], ['[8*]C(C)C', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['8', '16']]] |
COCCn1cc2c(n1)C(CNC(=O)c1cc(C)on1)OCC2 | {
"ESOL (logS)": -6.2860874,
"LogP": 0.8697199999999996,
"Molecular Weight": 320.3490000000001,
"QED": 0.8489892871355128
} | C15H20N4O4 | ['[3*]OC', '[4*]CC[8*]', '[4*]CC1OCCc2cn([9*])nc21', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC1OCCc2cn([9*])nc21', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[4*]CC[8*]', '[4*]CC1OCCc2cn([9*])nc21', ['8', '9']]] |
CCCN[C@@H]1Cc2c[nH]nc2C[C@H]1CCCO | {
"ESOL (logS)": -6.152627399999998,
"LogP": 1.2651999999999997,
"Molecular Weight": 237.34699999999992,
"QED": 0.6979288621827298
} | C13H23N3O | ['[4*]CCC', '[5*]N[5*]', '[15*][C@@H]1Cc2c[nH]nc2C[C@H]1[15*]', '[8*]CCCO'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1Cc2c[nH]nc2C[C@H]1[15*]', ['5', '15']], ['[8*]CCCO', '[15*][C@@H]1Cc2c[nH]nc2C[C@H]1[15*]', ['8', '15']]] |
CCOc1ccc(-c2ccc(N)cc2)cc1OCC | {
"ESOL (logS)": -7.2233806000000005,
"LogP": 3.733200000000002,
"Molecular Weight": 257.33299999999997,
"QED": 0.8298986885275631
} | C16H19NO2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc(N)cc1', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc(N)cc1', ['16', '16']]] |
CCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(c2ccccc2F)CC1 | {
"ESOL (logS)": -9.942180800000003,
"LogP": 4.270100000000004,
"Molecular Weight": 434.51900000000023,
"QED": 0.4329041489053827
} | C24H27FN6O | ['[8*]CCCC', '[9*]n1nnnc1[14*]', '[4*]C([8*])[8*]', '[14*]c1cc2ccccc2o1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[8*]CCCC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C([8*])[8*]', '[14*]c1cc2ccccc2o1', ['8', '14']]] |
CCS(=O)(=O)N1CCC(C(=O)n2ncc3ccc(N)cc32)CC1 | {
"ESOL (logS)": -4.5156374,
"LogP": 1.3203999999999994,
"Molecular Weight": 336.41700000000014,
"QED": 0.8524777126670517
} | C15H20N4O3S | ['[12*]S(=O)(=O)CC', '[5*]N1CCC([15*])CC1', '[6*]C(=O)n1ncc2ccc(N)cc21'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[6*]C(=O)n1ncc2ccc(N)cc21', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cc1ccc2ncc(C(=O)N3CCCC(CCC(N)=O)C3)n2c1 | {
"ESOL (logS)": -5.5282764,
"LogP": 1.7604199999999997,
"Molecular Weight": 314.389,
"QED": 0.9334358636155281
} | C17H22N4O2 | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[8*]CCC(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']], ['[8*]CCC(N)=O', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CC(C)OCCCNC(=O)C1CN(C(=O)c2cnccn2)C1 | {
"ESOL (logS)": -6.8258062,
"LogP": 0.4799,
"Molecular Weight": 306.36600000000004,
"QED": 0.7407376407380282
} | C15H22N4O3 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']... |
Cc1cc(O)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(Oc4ccccc4)cc3)c2)c1 | {
"ESOL (logS)": -10.824500200000003,
"LogP": 6.609000000000005,
"Molecular Weight": 458.52100000000013,
"QED": 0.3095029578983154
} | C29H22N4O2 | ['[16*]c1cc(C)cc(O)c1', '[9*]n1cc([16*])c([14*])n1', '[8*]CC#N', '[14*]c1cc([16*])ccn1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]CC#N', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1cc(C)cc(O)c1', ['14', '16']], ['[14*]c1cc([16*])ccn1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[9*]n1cc([16*])c([14*])n1', '[14*... |
CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(-c3cc[nH]n3)c2C1 | {
"ESOL (logS)": -4.6344314,
"LogP": 2.6968000000000005,
"Molecular Weight": 324.427,
"QED": 0.9208013639085755
} | C14H16N2O3S2 | ['[14*]c1sc(S(C)(=O)=O)c2c1CC(C)(C)CC2=O', '[14*]c1cc[nH]n1'] | [['[14*]c1sc(S(C)(=O)=O)c2c1CC(C)(C)CC2=O', '[14*]c1cc[nH]n1', ['14', '14']]] |
O=c1[nH]c(-c2ccc(-c3nnn[nH]3)cc2)c(-c2ccc(F)cc2)cc1O | {
"ESOL (logS)": -5.420046000000001,
"LogP": 2.733700000000001,
"Molecular Weight": 349.32500000000005,
"QED": 0.5270309743106195
} | C18H12FN5O2 | ['[14*]c1[nH]c(=O)c(O)cc1[16*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnn[nH]1', '[16*]c1ccc(F)cc1'] | [['[14*]c1[nH]c(=O)c(O)cc1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nnn[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1[nH]c(=O)c(O)cc1[16*]', '[16*]c1ccc(F)cc1', ['16', '16']]] |
COc1ccc(C(=O)OC(N)c2ccccn2)cc1F | {
"ESOL (logS)": -5.4043234,
"LogP": 2.0435999999999996,
"Molecular Weight": 276.267,
"QED": 0.6829480140461075
} | C14H13FN2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C([8*])N', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])N', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[4*]C([8*])N', '[14*]c1ccccn1', ['8', '14']]] |
CC(=O)c1ccc(NC(=O)Cc2cccc(O)c2)cc1C | {
"ESOL (logS)": -6.169812000000001,
"LogP": 3.0844200000000015,
"Molecular Weight": 283.327,
"QED": 0.8473272832255176
} | C17H17NO3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(O)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
Cc1ccc(F)cc1NC(=O)CCn1nc(-c2cccs2)oc1=O | {
"ESOL (logS)": -7.147605800000002,
"LogP": 3.041120000000001,
"Molecular Weight": 347.37100000000004,
"QED": 0.7694762237659198
} | C16H14FN3O3S | ['[16*]c1cc(F)ccc1C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1nc([14*])oc1=O', '[14*]c1cccs1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1nc([14*])oc1=O', ['8', '9']], ['[9*]n1nc([14*])oc1=O', '[14*]c1cccs1', ['14', '14']]] |
CNCCN1CCC(NCc2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -7.0287942,
"LogP": 2.1134000000000004,
"Molecular Weight": 281.8310000000001,
"QED": 0.836368005971612
} | C15H24ClN3 | ['[5*]NC', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]CC[4*]', '[5*]NC', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCCN(C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O | {
"ESOL (logS)": -4.840917700000002,
"LogP": -1.4215299999999969,
"Molecular Weight": 341.36800000000005,
"QED": 0.29277055683937675
} | C14H23N5O5 | ['[4*]CCC', '[5*]N([5*])C', '[1*]C([6*])=O', '[13*][C@@H]1OC(C(=O)O)=C[C@H]([15*])[C@H]1[15*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])C', ['4', '5']], ['[5*]NC(=N)N', '[13*][C@@H]1OC(C(=O)O)=C[C@H]([15*])[C@H]1[15*]', ['5', '15']], ['[5*]N[5*]', '[13*][C@@H]1OC(C(=O)O)=C[C@H]([15*])[C@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]... |
CS(=O)(=O)CC1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nn2)CC1 | {
"ESOL (logS)": -9.720017000000002,
"LogP": 4.525300000000004,
"Molecular Weight": 534.6900000000003,
"QED": 0.3805424735648011
} | C27H34N8O2S | ['[8*]CS(C)(=O)=O', '[5*]N1CCC([15*])CC1', '[14*]c1ccc([14*])nn1', '[5*]N[5*]', '[9*]n1c2cnccc2c2cnc([14*])nc21', '[15*][C@H]1CC[C@H](C)CC1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[5*]N[5*]', '[9*]n1c2cnccc2c2cnc([14*])nc21', ['5', '14']], ['[8*]CS(C)(=O)=O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[9*]n1c2cnccc2c2cnc([14*])nc21', '[15*][C@H]1CC[C@H](C)CC1', ['9', '15']]] |
COc1ccc(C)cc1CN(C)C(=O)c1ccc2c(c1)OCC(=O)N2 | {
"ESOL (logS)": -6.2225834,
"LogP": 2.60672,
"Molecular Weight": 340.3790000000001,
"QED": 0.9289079568089218
} | C19H20N2O4 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
COC(=O)Cn1c(=O)c2c(nc3n(C(C)C)c(C)c(C)n23)n(C)c1=O | {
"ESOL (logS)": -3.9474131999999997,
"LogP": 0.5201399999999994,
"Molecular Weight": 347.3750000000001,
"QED": 0.6441768382616747
} | C16H21N5O4 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c2c(nc3n([9*])c(C)c(C)n23)n(C)c1=O', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2c(nc3n([9*])c(C)c(C)n23)n(C)c1=O', ['8', '9']], ['[8*]C(C)C', '[9*]n1c(=O)c2c(nc3n([9*])c(C)c(C)n23)n(C)c1=O', ['8', '9']]] |
COc1ccc(-c2cc3c(OC(=O)c4c(O)cc(OC)cc4OC)cccc3o2)cc1 | {
"ESOL (logS)": -9.540337400000002,
"LogP": 5.050400000000003,
"Molecular Weight": 420.41700000000014,
"QED": 0.34491097216428734
} | C24H20O7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc2c([16*])cccc2o1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c(O)c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc2c([16*])cccc2o1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(O)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(O)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c(O)c1',... |
CC(C)(C)c1nnnn1Cc1cccc(C(=O)NCc2ccco2)c1 | {
"ESOL (logS)": -6.783670800000001,
"LogP": 2.541900000000001,
"Molecular Weight": 339.3990000000001,
"QED": 0.7718556041860986
} | C18H21N5O2 | ['[8*]C(C)(C)C', '[9*]n1nnnc1[14*]', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C(C)(C)C', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1',... |
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)OCc1ccccc1 | {
"ESOL (logS)": -7.9270148,
"LogP": 2.0712,
"Molecular Weight": 473.57400000000024,
"QED": 0.6838631608298072
} | C24H35N5O5 | ['[10*]N1C[C@@H](C)[C@@H]([13*])OCc2cnnn2CCCC1=O', '[8*][C@H](C)CO', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*][C@H](C)CO', '[10*]N1C[C@@H](C)[C@@H]([13*])OCc2cnnn2CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[10*]N1C[C@@H](C)[C@@H]([13*])OCc2cnnn2CCCC1=O'... |
Cc1cccc2c1ccn2CC(=O)N1CCC(C(N)=O)CC1 | {
"ESOL (logS)": -4.7064994,
"LogP": 1.6736199999999997,
"Molecular Weight": 299.374,
"QED": 0.9364847389801166
} | C17H21N3O2 | ['[9*]n1ccc2c(C)cccc21', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2c(C)cccc21', ['8', '9']]] |
CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C | {
"ESOL (logS)": -12.810757100000004,
"LogP": 4.484870000000003,
"Molecular Weight": 538.5950000000003,
"QED": 0.22295079590252787
} | C29H32F2N4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc(F)cc(F)c1', '[13*]C1(C)CN(C)c2ccc([16*])cc2O1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[13*]C1(C)CN(C)c2ccc([16*]... |
O=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.740912600000002,
"LogP": 3.5150000000000023,
"Molecular Weight": 373.62300000000016,
"QED": 0.6430453290919993
} | C15H11Cl3N2O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(Cl)ccc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(Cl)ccc1Cl', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1cc(OCC(=O)O)cc2ccn(Cc3ccc(O)c(C(C)C)c3)c12 | {
"ESOL (logS)": -8.778156200000002,
"LogP": 4.290420000000003,
"Molecular Weight": 353.4180000000001,
"QED": 0.6933291105977718
} | C21H23NO4 | ['[9*]n1ccc2cc([16*])cc(C)c21', '[3*]O[3*]', '[4*]CC(=O)O', '[8*]C[8*]', '[16*]c1ccc(O)c([16*])c1', '[8*]C(C)C'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[9*]n1ccc2cc([16*])cc(C)c21', ['3', '16']], ['[8*]C[8*]', '[9*]n1ccc2cc([16*])cc(C)c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
COc1ccc(CNC(=O)Cn2cc(-c3cnc4c(Nc5cc(CN6CCCC(C)C6)ns5)nc(C)cn34)cn2)cc1 | {
"ESOL (logS)": -12.948254200000004,
"LogP": 4.6582200000000045,
"Molecular Weight": 585.7380000000003,
"QED": 0.24336564817313616
} | C30H35N9O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', '[14*]c1nc(C)cn2c([14*])cnc12', '[5*]N[5*]', '[14*]c1cc([14*])sn1', '[4*]C[8*]', '[5*]N1CCCC(C)C1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC(C)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cn2c([14*])cnc12', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])sn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cc... |
COc1cc([N+](=O)[O-])ccc1OCc1cccc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)c1 | {
"ESOL (logS)": -11.277778800000004,
"LogP": 1.4710000000000008,
"Molecular Weight": 499.5240000000004,
"QED": 0.155480131864879
} | C24H29N5O7 | ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[1*]C(=O)C(=O)N/N=C/c1cccc([16*])c1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C(=O)N/N=C/c1cccc([16*])c1', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], [... |
Cc1csc(C(C)NC(=O)NC(C)c2cc(C)sc2C)n1 | {
"ESOL (logS)": -7.087913200000002,
"LogP": 4.251260000000003,
"Molecular Weight": 323.487,
"QED": 0.8834420806977887
} | C15H21N3OS2 | ['[14*]c1nc(C)cs1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cc(C)sc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nc(C)cs1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1cc(C)sc1C', ['8', '16']]] |
Cl.OC1(c2ccccc2)C2=NCC3(CCCCC3)CN2c2ccccc21 | {
"ESOL (logS)": -5.455176600000002,
"LogP": 4.526900000000004,
"Molecular Weight": 368.9080000000001,
"QED": 0.8024107429726661
} | C22H25ClN2O | ['Cl', 'OC1(c2ccccc2)C2=NCC3(CCCCC3)CN2c2ccccc21'] | [] |
Cc1nc(CC(=O)N(C)Cc2ccno2)cs1 | {
"ESOL (logS)": -5.0617187999999995,
"LogP": 1.64062,
"Molecular Weight": 251.311,
"QED": 0.8285073989104516
} | C11H13N3O2S | ['[14*]c1csc(C)n1', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccno1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccno1', ['8', '14']]] |
Cc1cc(-c2ccc(=O)n(-c3ccc(S(=O)(=O)NC(=O)NC4CCCCC4)cc3)n2)ccc1Cl | {
"ESOL (logS)": -8.752859200000003,
"LogP": 4.1819200000000025,
"Molecular Weight": 501.00800000000027,
"QED": 0.5456554523946308
} | C24H25ClN4O4S | ['[16*]c1ccc(Cl)c(C)c1', '[9*]n1nc([14*])ccc1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[9*]n1nc([14*])ccc1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['9', '16']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccc(Cl)c(C)c1', ['... |
CCOC(=O)N1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1 | {
"ESOL (logS)": -5.603369800000001,
"LogP": 2.5874000000000006,
"Molecular Weight": 372.4690000000002,
"QED": 0.8990219976698
} | C20H28N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', '[9*]n1c(=O)[nH]c2ccccc21'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[9*]n1c(=O)[nH]c2ccccc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
Oc1c(CN2CCN(c3ccccc3F)CC2)cc(Br)c2cccnc12 | {
"ESOL (logS)": -6.934468800000002,
"LogP": 4.164200000000004,
"Molecular Weight": 416.29400000000004,
"QED": 0.6962250313373752
} | C20H19BrFN3O | ['[16*]c1cc(Br)c2cccnc2c1O', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc(Br)c2cccnc2c1O', ['8', '16']]] |
O=C(Nc1cc(Br)ccn1)c1cc(Oc2cncnc2)ccn1 | {
"ESOL (logS)": -6.5819594000000015,
"LogP": 3.0737000000000014,
"Molecular Weight": 372.182,
"QED": 0.7571767003904183
} | C15H10BrN5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(Br)ccn1', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[16*]c1cncnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cncnc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(Br)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14']]] |
CCC1(c2cccc(Oc3cc(C(O)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O | {
"ESOL (logS)": -9.468288800000003,
"LogP": 4.455880000000003,
"Molecular Weight": 458.5620000000003,
"QED": 0.5890312575624089
} | C27H30N4O3 | ['[8*]CC', '[15*]C1([15*])CCCCN(C)C1=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccc(C#N)c([16*])c1', '[8*]C([8*])O', '[14*]c1cncn1C'] | [['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)c([16*])c1', ['3', '16']], ['[8*]C([8*])O', '[14*]c1cncn1C', ['8', '14']], ['[8*]CC', '[15*]C1([15*])CCCCN(C)C1=O', ['8', '15']], ['[8*]C([8*])O', '[16*]c1ccc(C#N)c([16*])c1', ['8', '16']], ['[15*]C1([15*])CCCCN(C)C1=O', '[16*]c1cccc([16... |
O=C(CSc1nncn1Cc1ccco1)Nc1ccccc1 | {
"ESOL (logS)": -7.43672,
"LogP": 2.6502000000000008,
"Molecular Weight": 314.37,
"QED": 0.70813411780239
} | C15H14N4O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[8*]C[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CCSc1nnc(C[NH2+]C2CCN(c3cccc(-n4cccn4)c3)CC2)o1 | {
"ESOL (logS)": -8.2050164,
"LogP": 2.099699999999999,
"Molecular Weight": 385.51700000000017,
"QED": 0.6278731724652923
} | C19H25N6OS+ | ['[4*]CC', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*][NH2+][5*]', '[5*]N1CCC([15*])CC1', '[16*]c1cccc([16*])c1', '[9*]n1cccn1'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCC([15*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*][NH2+][5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[9*]n1cccn1', '[16*]c1cccc([16*])c1', ['9', '16']], ['[11*]S[11... |
CCc1nc2nnc(C(=O)Nc3cc(C)cc(Cl)c3)c(C)n2n1 | {
"ESOL (logS)": -5.2895010000000005,
"LogP": 2.60424,
"Molecular Weight": 330.7790000000001,
"QED": 0.7974759445233619
} | C15H15ClN6O | ['[8*]CC', '[14*]c1nc2nnc([14*])c(C)n2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(C)cc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2nnc([14*])c(C)n2n1', ['6', '14']], ['[8*]CC', '[14*]c1nc2nnc([14*])c(C)n2n1', ['8', '14']]] |
O=C(COc1ncnc2sccc12)Nc1ccccc1 | {
"ESOL (logS)": -5.879577600000001,
"LogP": 2.708800000000001,
"Molecular Weight": 285.32800000000003,
"QED": 0.8001902685514864
} | C14H11N3O2S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ncnc2sccc12', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2sccc12', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
O=[N+]([O-])c1ccc(/C=N\c2nsc3ccccc23)o1 | {
"ESOL (logS)": -5.5935956000000004,
"LogP": 3.5481000000000016,
"Molecular Weight": 273.273,
"QED": 0.4148597234387212
} | C12H7N3O3S | ['O=[N+]([O-])c1ccc(/C=N\\c2nsc3ccccc23)o1'] | [] |
CCCn1c[n+](Cc2ccc(C[n+]3cn(CCC)c4ccccc43)cc2)c2ccccc21 | {
"ESOL (logS)": -11.465658400000004,
"LogP": 5.0876000000000055,
"Molecular Weight": 424.5920000000001,
"QED": 0.308983952370178
} | C28H32N4+2 | ['[8*]CCC', '[8*]C[n+]1cn([9*])c2ccccc21', '[16*]c1ccc([16*])cc1', '[8*]C[n+]1cn([9*])c2ccccc21', '[8*]CCC'] | [['[8*]CCC', '[8*]C[n+]1cn([9*])c2ccccc21', ['8', '9']], ['[8*]CCC', '[8*]C[n+]1cn([9*])c2ccccc21', ['8', '9']], ['[8*]C[n+]1cn([9*])c2ccccc21', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[n+]1cn([9*])c2ccccc21', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCc1ccccc1NC(=O)c1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -6.246998600000001,
"LogP": 2.9048000000000016,
"Molecular Weight": 303.38300000000004,
"QED": 0.9442927011538521
} | C16H17NO3S | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['6', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(NCCn1ccc(-c2ccncc2)n1)c1cccs1 | {
"ESOL (logS)": -6.528958200000001,
"LogP": 2.4366000000000003,
"Molecular Weight": 298.37100000000004,
"QED": 0.7867661998186727
} | C15H14N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ccc([14*])n1', '[16*]c1ccncc1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[9*]n1ccc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CCN(Cc1ccccc1)S(=O)(=O)c1cc2nc(O)c(O)nc2cc1C | {
"ESOL (logS)": -6.9402294000000015,
"LogP": 2.560220000000001,
"Molecular Weight": 373.4340000000001,
"QED": 0.7123055402485687
} | C18H19N3O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1cc2nc(O)c(O)nc2cc1C'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cc2nc(O)c(O)nc2cc1C', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C(=C/c1ccccc1)\CNCc1cccc2ccccc12 | {
"ESOL (logS)": -8.027913800000002,
"LogP": 4.642800000000003,
"Molecular Weight": 273.379,
"QED": 0.6675647101219296
} | C20H19N | ['[4*]CC=[7*]', '[7*]=Cc1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[4*]CC=[7*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[16*]c1cccc2ccccc12', '[7*]=Cc1ccccc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
S=C(SCc1nc2cc(Cl)c(Cl)cc2[nH]1)N1CCN(c2ccccc2Cl)CC1 | {
"ESOL (logS)": -8.349511200000002,
"LogP": 5.863400000000003,
"Molecular Weight": 471.8660000000003,
"QED": 0.4837674488813516
} | C19H17Cl3N4S2 | ['[5*]N1CCN(C(=S)S[11*])CC1', '[4*]C[8*]', '[14*]c1nc2cc(Cl)c(Cl)cc2[nH]1', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N1CCN(C(=S)S[11*])CC1', ['4', '11']], ['[5*]N1CCN(C(=S)S[11*])CC1', '[16*]c1ccccc1Cl', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2cc(Cl)c(Cl)cc2[nH]1', ['8', '14']]] |
CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2 | {
"ESOL (logS)": -10.460731800000005,
"LogP": 5.117900000000004,
"Molecular Weight": 442.6540000000002,
"QED": 0.5333118840261489
} | C23H30N4OS2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[5*]N1CCc2c(sc([14*])c2[16*])C1', '[14*]c1nc2ccccc2s1', '[4*]C(C)C'] | [['[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']], ['[4*]C(C)C', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['5', '14']], ['[14*]c1nc2ccccc2s1', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['14... |
O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)o1 | {
"ESOL (logS)": -5.328187000000001,
"LogP": 2.804400000000001,
"Molecular Weight": 327.32500000000005,
"QED": 0.5415369010040403
} | C14H9N5O3S | ['[14*]c1nnc2n1N=C(c1ccc([N+](=O)[O-])o1)CS2', '[16*]c1ccccc1'] | [['[14*]c1nnc2n1N=C(c1ccc([N+](=O)[O-])o1)CS2', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Cn1nc(-c2cccs2)oc1=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.219633400000001,
"LogP": 2.8569000000000004,
"Molecular Weight": 335.77200000000005,
"QED": 0.7949474568215597
} | C14H10ClN3O3S | ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])oc1=O', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])oc1=O', ['8', '9']], ['[9*]n1nc([14*])oc1=O', '[14*]c1cccs1', ['14', '14']]] |
Cc1c(C(=O)NC2CCC(C)CC2)nnn1-c1cccc(Cl)c1 | {
"ESOL (logS)": -6.022277600000002,
"LogP": 3.537620000000002,
"Molecular Weight": 332.83500000000004,
"QED": 0.9348196799577649
} | C17H21ClN4O | ['[9*]n1nnc([14*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC(C)CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[9*]n1nnc([14*])c1C', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
O=C(c1ccc(C(F)(F)F)cc1)c1ccccc1CN1CCOCC1 | {
"ESOL (logS)": -7.142200400000003,
"LogP": 3.768600000000003,
"Molecular Weight": 349.35200000000026,
"QED": 0.7872663899185603
} | C19H18F3NO2 | ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COC(=O)c1sc2nc3c(cc2c1N)C(=O)CCC3 | {
"ESOL (logS)": -3.2071484000000003,
"LogP": 2.1841,
"Molecular Weight": 276.31700000000006,
"QED": 0.8071697596432778
} | C13H12N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc2nc3c(cc2c1N)C(=O)CCC3'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1sc2nc3c(cc2c1N)C(=O)CCC3', ['6', '14']]] |
COC(=O)N1CCC(NC(=O)c2cnn(C)c2C)CC1 | {
"ESOL (logS)": -3.0961792,
"LogP": 0.6891199999999997,
"Molecular Weight": 280.3280000000001,
"QED": 0.8643996671254385
} | C13H20N4O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn(C)c1C'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1C', ['6', '16']]] |
CCOC(=O)[C@H]1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21 | {
"ESOL (logS)": -11.119022600000003,
"LogP": 3.036100000000001,
"Molecular Weight": 521.6580000000002,
"QED": 0.49099906699420776
} | C30H39N3O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)[C@H]1CC2(CCN([5*])CC2)c2ccccc21', '[1*]C(=O)[C@H]([4*])C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)N'] | [['[1*]C(=O)[C@H]1CC2(CCN([5*])CC2)c2ccccc21', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])C[4*]', '[1*]C(=O)[C@H]1CC2(CCN([5*])CC2)c2ccccc21', ['1', '5']], ['[1*]C(=O)C(C)(C)N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*... |
CC(CO)(CO)C(=O)O | {
"ESOL (logS)": -1.9046091999999997,
"LogP": -0.9381000000000002,
"Molecular Weight": 134.131,
"QED": 0.4652987524593717
} | C5H10O4 | ['CC(CO)(CO)C(=O)O'] | [] |
CC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C)c2)nn1-c1ccccc1 | {
"ESOL (logS)": -6.895016400000001,
"LogP": 3.6998400000000027,
"Molecular Weight": 348.406,
"QED": 0.7546861082713774
} | C20H20N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc2cc3[n+](cc2c1NCCc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Cl-] | {
"ESOL (logS)": -7.997274600000001,
"LogP": 1.6544999999999996,
"Molecular Weight": 505.9580000000003,
"QED": 0.24355836064657257
} | C27H24ClN3O5 | ['[3*]OC', '[16*]c1ccc2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[Cl-]'] | [['[3*]OC', '[16*]c1ccc2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
O=C(O)c1cn(C2CC2)c2c(Cl)c(N3C[C@H]4CCCN[C@H]4C3)c(F)cc2c1=O | {
"ESOL (logS)": -6.013952400000002,
"LogP": 3.0153000000000008,
"Molecular Weight": 405.8570000000002,
"QED": 0.8206701182521109
} | C20H21ClFN3O3 | ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(Cl)c21', '[15*]C1CC1', '[5*]N1C[C@H]2CCCN[C@H]2C1'] | [['[5*]N1C[C@H]2CCCN[C@H]2C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(Cl)c21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(Cl)c21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(Cl)c21', '[15*]C1CC1', ['9', '15']]] |
O=C(OC1CCN(Cc2ccccc2)C1)C(O)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -8.708695800000001,
"LogP": 3.7402000000000033,
"Molecular Weight": 387.4790000000001,
"QED": 0.6548876405026367
} | C25H25NO3 | ['[1*]C(=O)C([8*])([8*])O', '[3*]O[3*]', '[5*]N1CCC([15*])C1', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])([8*])O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[5*]N1CCC([15*])C1', ['3', '15']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)c1ccc(C(=O)N2CCCCC2c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -6.714665600000002,
"LogP": 4.395700000000004,
"Molecular Weight": 325.3829999999999,
"QED": 0.7846549326871151
} | C20H20FNO2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[5*]N1CCCCC1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CCCc1n[nH]c([C@H]2CN(C(=O)c3ccc(=O)n(CC)n3)CCO2)n1 | {
"ESOL (logS)": -5.5045492000000005,
"LogP": 0.5474999999999997,
"Molecular Weight": 346.39100000000013,
"QED": 0.8472119275062397
} | C16H22N6O3 | ['[8*]CCC', '[14*]c1n[nH]c([14*])n1', '[5*]N1CCO[C@@H]([13*])C1', '[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N1CCO[C@@H]([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]CCC', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[5*]N1CCO[C@@H]([13*])C1', '[14*]c1n[nH]c([14*])n1', ['13', '14']]] |
CCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(Oc2cc(C)cc(C)n2)nc1CC | {
"ESOL (logS)": -11.457483800000004,
"LogP": 5.5199400000000045,
"Molecular Weight": 432.5680000000002,
"QED": 0.5053992100376803
} | C26H32N4O2 | ['[4*]CC', '[3*]O[3*]', '[5*]N[C@@H]1c2ccccc2C[C@@H]1[15*]', '[14*]c1nc([14*])c([14*])nc1[14*]', '[8*]CC', '[3*]O[3*]', '[14*]c1cc(C)cc(C)n1', '[8*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c([14*])nc1[14*]', ['3', '14']], ['[3*]O[3*]', '[14*]c1cc(C)cc(C)n1', ['3', '14']], ['[3*]O[3*]', '[5*]N[C@@H]1c2ccccc2C[C@@H]1[15*]', ['3', '15']], ['[5*]N[C@@H]1c2ccccc2C[C@@H]1[15*]', '[14*]c1nc([14*])c([14*])nc1[14*]', ['5', '14']], ['[8*]CC', '[1... |
COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(C)o3)n2)c1 | {
"ESOL (logS)": -7.721273000000003,
"LogP": 3.9810200000000027,
"Molecular Weight": 344.39200000000005,
"QED": 0.7576529753170159
} | C17H16N2O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=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*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(C)o1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14',... |
O=C(COc1ccc2oc3c(c2c1)CCCC3)N1CCCC1 | {
"ESOL (logS)": -5.805158000000001,
"LogP": 3.312800000000002,
"Molecular Weight": 299.37000000000006,
"QED": 0.8729450128027866
} | C18H21NO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2oc3c(c2c1)CCCC3', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2oc3c(c2c1)CCCC3', ['3', '16']]] |
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CC1CC2CCC1C2 | {
"ESOL (logS)": -9.399830200000002,
"LogP": 2.024099999999999,
"Molecular Weight": 466.5560000000003,
"QED": 0.5836397904531254
} | C22H30N2O7S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCOCC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[15*]C1CC2CCC1C2'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*]... |
CC1CCc2nc(N)c(C(=O)n3cnc4ccccc43)cc2C1 | {
"ESOL (logS)": -3.8643718000000016,
"LogP": 2.8268000000000013,
"Molecular Weight": 306.36900000000014,
"QED": 0.7499724839672876
} | C18H18N4O | ['[16*]c1cc2c(nc1N)CCC(C)C2', '[6*]C(=O)n1cnc2ccccc21'] | [['[6*]C(=O)n1cnc2ccccc21', '[16*]c1cc2c(nc1N)CCC(C)C2', ['6', '16']]] |
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCCN1 | {
"ESOL (logS)": -11.3907068,
"LogP": 2.3571,
"Molecular Weight": 557.6990000000001,
"QED": 0.14905974230222743
} | C31H39N7O3 | ['[1*]C(=O)C(C)(C)N', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[4*]C([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCCN1'] | [['[1*]C(=O)C(C)(C)N', '[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*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[1... |
COC(=O)CC(c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)n[nH]c1C | {
"ESOL (logS)": -5.1658458,
"LogP": 1.3091199999999996,
"Molecular Weight": 344.37100000000004,
"QED": 0.6948825632891937
} | C17H20N4O4 | ['[3*]OC', '[1*]C(=O)CC([8*])[8*]', '[16*]c1ccc2c(c1)n(C)c(=O)n2C', '[16*]c1c(O)n[nH]c1C'] | [['[1*]C(=O)CC([8*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccc2c(c1)n(C)c(=O)n2C', ['8', '16']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1c(O)n[nH]c1C', ['8', '16']]] |
O=C(NC1CC1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 | {
"ESOL (logS)": -5.741666200000001,
"LogP": 1.3622,
"Molecular Weight": 389.27100000000024,
"QED": 0.8441119826293303
} | C14H17BrN2O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[12*]S(=O)(=O)c1cc([16*])ccc1Br', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1Br', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1Br', ['6', '16']]] |
CC(=O)c1sc(NC(=O)C2CCCC2)nc1C | {
"ESOL (logS)": -5.0476784,
"LogP": 2.782820000000001,
"Molecular Weight": 252.33899999999994,
"QED": 0.8414180805401216
} | C12H16N2O2S | ['[6*]C(C)=O', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[6*]C(C)=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
COc1ccc(-c2cc3nn(CC(=O)NC(C)C)c(=O)n3c(C)n2)cc1 | {
"ESOL (logS)": -6.0972282,
"LogP": 1.3996199999999992,
"Molecular Weight": 355.3980000000001,
"QED": 0.7470288097516798
} | C18H21N5O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nc2cc([14*])nc(C)n2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc2cc([14*])nc(C)n2c1=O', ['8', '9']], ['[9*]n1nc2cc([14*])nc(C)n2c1=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CN(Cc1ccncc1)C(=O)Nc1cccc(-c2nccs2)c1 | {
"ESOL (logS)": -6.918805800000001,
"LogP": 3.8690000000000024,
"Molecular Weight": 324.409,
"QED": 0.7923599737256621
} | C17H16N4OS | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccncc1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nccs1'] | [['[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*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[14*]c1nccs1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
C[C@@H]([NH2+]CC1(CS(C)(=O)=O)CC1)c1nc2c(s1)CCCC2 | {
"ESOL (logS)": -6.9197612,
"LogP": 1.4710999999999996,
"Molecular Weight": 329.51100000000014,
"QED": 0.8594856507620561
} | C15H25N2O2S2+ | ['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[8*]CS(C)(=O)=O', '[14*]c1nc2c(s1)CCCC2'] | [['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[14*]c1nc2c(s1)CCCC2', ['8', '14']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]CS(C)(=O)=O', '[15*]C1([15*])CC1', ['8', '15']]] |
COCCOc1cccc(C(=O)N(C(C)C)C2CCOCC2)c1 | {
"ESOL (logS)": -8.475867400000002,
"LogP": 2.7414000000000014,
"Molecular Weight": 321.4170000000001,
"QED": 0.7246385656522261
} | C18H27NO4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C(C)C', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1',... |
CCC1C[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F | {
"ESOL (logS)": -7.168752800000002,
"LogP": 3.422200000000002,
"Molecular Weight": 431.4140000000001,
"QED": 0.6609939991743669
} | C22H20F3N3O3 | ['[8*]CC', '[5*]N1C[C@@H](N)CC1[13*]', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[6*]C(=O)O', '[16*]c1ccc(F)cc1F'] | [['[5*]N1C[C@@H](N)CC1[13*]', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[8*]CC', '[5*]N1C[C@@H](N)CC1[13*]', ['8', '13']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[16*]c1ccc(F)cc1F', ['9', '16']]] |
Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccccc4C3)c2C(F)(F)F)n1 | {
"ESOL (logS)": -4.9880884000000005,
"LogP": 2.48132,
"Molecular Weight": 403.3640000000001,
"QED": 0.7126881309876792
} | C19H16F3N5O2 | ['[14*]c1nc(C)cc(=O)[nH]1', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]C(F)(F)F', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[9*]n1ncc([16*])c1[14*]', '[14*]c1nc(C)cc(=O)[nH]1', ['9', '14']]] |
CC(C)=CCOC(=O)c1ccccc1 | {
"ESOL (logS)": -4.8775484,
"LogP": 2.8096000000000014,
"Molecular Weight": 190.24200000000002,
"QED": 0.5408310126380985
} | C12H14O2 | ['[7*]=C(C)C', '[4*]CC=[7*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[7*]=C(C)C', '[4*]CC=[7*]', ['7', '7']]] |
CN(C(=O)c1cc(CN2CCOCC2)on1)C(C1CC1)C1CC1 | {
"ESOL (logS)": -7.043773,
"LogP": 1.7673999999999996,
"Molecular Weight": 319.40500000000014,
"QED": 0.7996031853143053
} | C17H25N3O3 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N1CCOCC1', '[4*]C([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]... |
N#CN1CCC(NC(=O)Nc2cccc(Oc3ccccc3)c2)C1 | {
"ESOL (logS)": -6.390823000000001,
"LogP": 3.155780000000002,
"Molecular Weight": 322.36800000000005,
"QED": 0.8477497691595363
} | C18H18N4O2 | ['[15*]C1CCN(C#N)C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCN(C#N)C1', ['5', '15']]] |
CCOC(=O)c1cnn(-c2ncccc2Cl)c1C | {
"ESOL (logS)": -4.8930066,
"LogP": 2.4058200000000003,
"Molecular Weight": 265.70000000000005,
"QED": 0.7999152417667316
} | C12H12ClN3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[14*]c1ncccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[14*]c1ncccc1Cl', ['9', '14']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.