smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COCC(C)NC(=O)c1nc(-c2ccco2)sc1C | {
"ESOL (logS)": -6.442182400000001,
"LogP": 2.4762200000000005,
"Molecular Weight": 280.34900000000005,
"QED": 0.9134950737334337
} | C13H16N2O3S | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c(C)s1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(C)s1', ['6', '14']], ['[14*]c1nc([14*])c(C)s1', '[14*]c1ccco1', ['14', '14']]] |
CCOc1cc(CN2CC3(CC(c4ccc(C(=O)O)cc4Cl)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1 | {
"ESOL (logS)": -13.172859600000006,
"LogP": 6.020700000000006,
"Molecular Weight": 539.0030000000004,
"QED": 0.35864128620320973
} | C29H28ClFN2O5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]C[8*]', '[5*]N1CC2(CC(c3ccc([16*])cc3Cl)=NO2)C1', '[6*]C(=O)O', '[3*]O[3*]', '[4*]CC', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC2(CC(c3ccc([16*])cc3Cl)=NO2)C1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CC2(CC(c3ccc([16*])cc3... |
CC(=O)c1ccc(-c2cc(Cl)cc(Nc3cc(C)nc(N)n3)c2)cc1 | {
"ESOL (logS)": -7.444821600000002,
"LogP": 4.633820000000002,
"Molecular Weight": 352.82500000000005,
"QED": 0.66867403427917
} | C19H17ClN4O | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[16*]c1cc([16*])cc(Cl)c1', '[5*]N[5*]', '[14*]c1cc(C)nc(N)n1'] | [['[5*]N[5*]', '[14*]c1cc(C)nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])cc(Cl)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cc([16*])cc(Cl)c1', ['16', '16']]] |
Cc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c(C)c1 | {
"ESOL (logS)": -6.646112200000003,
"LogP": 3.114460000000002,
"Molecular Weight": 346.4520000000001,
"QED": 0.9248489620182635
} | C18H22N2O3S | ['[16*]c1ccc(C)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', ['6', '16']]] |
CC(OCC1CCCO1)C(=O)Nc1ccccc1Cl | {
"ESOL (logS)": -6.838719000000001,
"LogP": 2.8626000000000005,
"Molecular Weight": 283.755,
"QED": 0.903807255081927
} | C14H18ClNO3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
COc1cccc(N2CC(NC(=O)N3CC(C)OC(C)C3)CC2=O)c1 | {
"ESOL (logS)": -4.904132,
"LogP": 1.6192999999999995,
"Molecular Weight": 347.41500000000013,
"QED": 0.901922132611377
} | C18H25N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[10*]N1CC([15*])CC1=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
CC(=O)NCC1CCCN(S(=O)(=O)c2cc(F)ccc2C)C1 | {
"ESOL (logS)": -5.624815400000001,
"LogP": 1.6709199999999997,
"Molecular Weight": 328.4090000000001,
"QED": 0.9141684688411509
} | C15H21FN2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cc(F)ccc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cc(F)ccc1C', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1 | {
"ESOL (logS)": -6.5431378,
"LogP": 2.5956400000000004,
"Molecular Weight": 316.43300000000005,
"QED": 0.6704129224129141
} | C10H12N4O2S3 | ['[11*]SC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)c(C)o1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[11*]SC', '[14*]c1nnc([14*])s1', ['11', '14']], ['[11*]S[11*]', '[14*]c1nc(C)c(C)o1', ['11', '14']]] |
Cc1cc(O)ccc1NC1=CC(=O)CC(C)(C)C1 | {
"ESOL (logS)": -4.643874,
"LogP": 3.3855200000000014,
"Molecular Weight": 245.32199999999995,
"QED": 0.7851595644527714
} | C15H19NO2 | ['[16*]c1ccc(O)cc1C', '[5*]NC1=CC(=O)CC(C)(C)C1'] | [['[5*]NC1=CC(=O)CC(C)(C)C1', '[16*]c1ccc(O)cc1C', ['5', '16']]] |
COc1ccc(-c2nc(CCNC(=O)c3cccc(F)c3)n[nH]2)cc1 | {
"ESOL (logS)": -7.627116599999999,
"LogP": 2.5919,
"Molecular Weight": 340.358,
"QED": 0.7227456846019991
} | C18H17FN4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1n[nH]c([14*])n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(C1CC1)N1CCCC(c2nnc3n2CCCCC3)C1 | {
"ESOL (logS)": -4.179964,
"LogP": 2.1205,
"Molecular Weight": 288.3950000000001,
"QED": 0.837343787538117
} | C16H24N4O | ['[1*]C([6*])=O', '[15*]C1CC1', '[5*]N1CCCC([15*])C1', '[14*]c1nnc2n1CCCCC2'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[14*]c1nnc2n1CCCCC2', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CNC(=O)NCC(=O)Nc1ncc(Cc2cccc(Cl)c2)s1 | {
"ESOL (logS)": -6.599208000000001,
"LogP": 2.2548000000000004,
"Molecular Weight": 338.82000000000005,
"QED": 0.781570293124611
} | C14H15ClN4O2S | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '... |
Cn1cc(CCC(=O)Nc2ccncc2)c2ccccc21 | {
"ESOL (logS)": -6.249024600000002,
"LogP": 3.1446000000000014,
"Molecular Weight": 279.3430000000001,
"QED": 0.7971784338496535
} | C17H17N3O | ['[16*]c1cn(C)c2ccccc12', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cn(C)c2ccccc12', ['8', '16']]] |
Cc1nccn1-c1ccc(CNC(=O)N2CCCC2(C)C)cc1F | {
"ESOL (logS)": -5.988930000000002,
"LogP": 3.4038200000000023,
"Molecular Weight": 330.40700000000004,
"QED": 0.9375133036786922
} | C18H23FN4O | ['[9*]n1ccnc1C', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[9*]n1ccnc1C', '[16*]c1ccc([16*])c(F)c1', ['9', '16']]] |
O=[N+]([O-])c1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1 | {
"ESOL (logS)": -5.373698400000001,
"LogP": 2.508800000000001,
"Molecular Weight": 343.4120000000001,
"QED": 0.5212544227756517
} | C16H17N5O2S | ['[16*]c1cccc([N+](=O)[O-])c1', '[5*]NC(=S)N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[5*]NC(=S)N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[5*]NC(=S)N1CCN([5*])CC1', '[16*]c1cccc([N+](=O)[O-])c1', ['5', '16']]] |
Nn1c(SCc2cccc(Cl)c2)nnc1-c1ccncc1 | {
"ESOL (logS)": -6.198139000000001,
"LogP": 2.999600000000001,
"Molecular Weight": 317.805,
"QED": 0.5914645663209279
} | C14H12ClN5S | ['[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[16*]c1ccncc1', ['14', '16']]] |
CN1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1 | {
"ESOL (logS)": -19.403613,
"LogP": 8.575100000000006,
"Molecular Weight": 881.4999999999995,
"QED": 0.07662853725914132
} | C46H53ClN8O6S | ['[15*]C1CCN(C)CC1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[3*]O[3*]', '[16*]c1cnc2[nH]ccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cnc2[nH]ccc2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=... |
CC1=C(/C=C/C(C)=C/C2CC(N(C)C)=CC(=O)O2)C(C)(C)CCC1 | {
"ESOL (logS)": -7.653995800000003,
"LogP": 4.776500000000005,
"Molecular Weight": 329.48400000000015,
"QED": 0.549122906978882
} | C21H31NO2 | ['[7*]=CC1=C(C)CCCC1(C)C', '[7*]=CC(=[7*])C', '[7*]=CC1CC(N(C)C)=CC(=O)O1'] | [['[7*]=CC1=C(C)CCCC1(C)C', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[7*]=CC1CC(N(C)C)=CC(=O)O1', ['7', '7']]] |
COc1ccc2c(ccn2CC(=O)OCC(C)C)c1 | {
"ESOL (logS)": -6.6911232,
"LogP": 2.849100000000001,
"Molecular Weight": 261.3209999999999,
"QED": 0.7769904666917271
} | C15H19NO3 | ['[3*]OC', '[9*]n1ccc2cc([16*])ccc21', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]OC', '[9*]n1ccc2cc([16*])ccc21', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2cc([16*])ccc21', ['8', '9']]] |
CCNC(=O)N(C)Cc1cc(-c2ccccc2OC)on1 | {
"ESOL (logS)": -6.586122000000001,
"LogP": 2.5115000000000007,
"Molecular Weight": 289.33500000000004,
"QED": 0.9180221262498046
} | C15H19N3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1[16*]', ['14... |
Fc1ccc(CNc2n[nH]c3cccnc23)cc1Cl | {
"ESOL (logS)": -5.563927400000001,
"LogP": 3.3625000000000016,
"Molecular Weight": 276.702,
"QED": 0.7711259262999154
} | C13H10ClFN4 | ['[16*]c1ccc(F)c(Cl)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1n[nH]c2cccnc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2cccnc12', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)c(Cl)c1', ['8', '16']]] |
Cn1cc(C(=O)OC[C@H]2CNc3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21 | {
"ESOL (logS)": -8.324735400000002,
"LogP": 2.998400000000001,
"Molecular Weight": 443.5070000000001,
"QED": 0.4473528102599525
} | C25H25N5O3 | ['[16*]c1cn(C)c2ccccc12', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc2c(n1)C(=O)N[C@@H]([13*])CN2', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12', ['6', '16']], ['[8*]CC[8*]', '[9*]n1cc2c(n1)C(=O)N[C@@H]([13*])CN2', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc2c(n1)C(=O)N[C@@H]([13*])CN2', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16'... |
CN(C)S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O | {
"ESOL (logS)": -7.357334800000001,
"LogP": 3.4194800000000023,
"Molecular Weight": 472.7520000000001,
"QED": 0.2715379238244056
} | C16H15BrClN5O3S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1c(Cl)ccc([16*])c1O', '[5*]NC(=NC#N)N[5*]', '[16*]c1ccccc1Br'] | [['[5*]N(C)C', '[12*]S(=O)(=O)c1c(Cl)ccc([16*])c1O', ['5', '12']], ['[5*]NC(=NC#N)N[5*]', '[12*]S(=O)(=O)c1c(Cl)ccc([16*])c1O', ['5', '16']], ['[5*]NC(=NC#N)N[5*]', '[16*]c1ccccc1Br', ['5', '16']]] |
CC(O)CNC(=O)CNC(=O)OCc1ccccc1 | {
"ESOL (logS)": -5.727215399999999,
"LogP": 0.4097999999999998,
"Molecular Weight": 266.29699999999997,
"QED": 0.6956306311502201
} | C13H18N2O4 | ['[4*]CC(C)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(-c2c(C#N)[n+]([O-])c3cc(Cl)ccc3[n+]2[O-])cc1 | {
"ESOL (logS)": -4.5414938,
"LogP": 2.3072800000000004,
"Molecular Weight": 327.72700000000003,
"QED": 0.5335282719977933
} | C16H10ClN3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-]'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC1CCC(N(C)C(=O)c2ccc(-n3ccnc3)nc2)CC1 | {
"ESOL (logS)": -5.484358000000001,
"LogP": 2.918000000000001,
"Molecular Weight": 298.3900000000001,
"QED": 0.8751699606020683
} | C17H22N4O | ['[15*]C1CCC(C)CC1', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[9*]n1ccnc1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
CCCCn1c(-c2ccc(O)cc2)cc2ccc(O)cc21 | {
"ESOL (logS)": -7.0617490000000025,
"LogP": 4.519600000000004,
"Molecular Weight": 281.355,
"QED": 0.7381991224959387
} | C18H19NO2 | ['[8*]CCCC', '[9*]n1c([14*])cc2ccc(O)cc21', '[16*]c1ccc(O)cc1'] | [['[8*]CCCC', '[9*]n1c([14*])cc2ccc(O)cc21', ['8', '9']], ['[9*]n1c([14*])cc2ccc(O)cc21', '[16*]c1ccc(O)cc1', ['14', '16']]] |
CCCNC(=O)COc1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -6.3719806,
"LogP": 1.4998,
"Molecular Weight": 238.243,
"QED": 0.6010862639358151
} | C11H14N2O4 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[N+](=O)[O-]', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']]] |
Cc1noc(NC(=O)c2ccc(N3CCCS3(=O)=O)cc2)n1 | {
"ESOL (logS)": -4.3337838,
"LogP": 1.17022,
"Molecular Weight": 322.346,
"QED": 0.9090755110267053
} | C13H14N4O4S | ['[14*]c1nc(C)no1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCCS1(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)no1', ['5', '14']], ['[5*]N1CCCS1(=O)=O', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCc1nnc(NC(=O)CCc2nc3ccccc3[nH]c2=O)s1 | {
"ESOL (logS)": -6.256416,
"LogP": 1.9082999999999999,
"Molecular Weight": 329.385,
"QED": 0.7444509525385186
} | C15H15N5O2S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2[nH]c1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2[nH]c1=O', ['8', '14']]] |
CCCC1CN(C(=O)Cc2ccc(F)c(F)c2)CCO1 | {
"ESOL (logS)": -6.021495600000001,
"LogP": 2.5348000000000006,
"Molecular Weight": 283.31800000000004,
"QED": 0.8495716332743894
} | C15H19F2NO2 | ['[8*]CCC', '[5*]N1CCOC([13*])C1', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[8*]CCC', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CO[C@@H]1[C@H](O)[C@@H](O[C@@H]2CC[C@]3(CO)[C@@H](CC[C@H]4[C@H]3CC[C@@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -8.734830000000006,
"LogP": -0.09319999999999595,
"Molecular Weight": 712.8300000000006,
"QED": 0.1294909680729147
} | C36H56O14 | ['[3*]OC', '[13*][C@H]1O[C@H](C)[C@@H]([15*])[C@H]([15*])[C@@H]1O', '[3*]O[3*]', '[15*][C@@H]1CC[C@]2([15*])[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](C4=CC(=O)OC4)CC[C@@]32O)C1', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@H]1O[C@H](C)[C@@H]([15*])[C@H]([15*])[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]OC', '[13*][C@H]1O[C@H](C)[C@@H]([15*])[C@H]([15*])[C@@H]1O', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@]2([15*])[C@@H](CC[C@H]3[C@H]2CC[C@@]2(... |
COc1cccc(C(C)(O)c2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)c1 | {
"ESOL (logS)": -7.684027600000003,
"LogP": 3.4780000000000024,
"Molecular Weight": 389.4980000000001,
"QED": 0.7229374199212081
} | C19H19NO4S2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C([8*])(C)O', '[14*]c1csc([14*])n1', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C([8*])(C)O', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C([8*])(C)O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(S(C)(=O)=O)cc1', ['14', '16']]] |
CCSc1nnc(N)n1[C@H](C)C(=O)NC1CCCCC1 | {
"ESOL (logS)": -6.1048396,
"LogP": 1.9821999999999995,
"Molecular Weight": 297.4280000000001,
"QED": 0.8116707123027842
} | C13H23N5OS | ['[4*]CC', '[11*]S[11*]', '[9*]n1c([14*])nnc1N', '[1*]C(=O)[C@H]([8*])C', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)[C@H]([8*])C', '[9*]n1c([14*])nnc1N', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1N', ['11', '14']]] |
Cc1csc(NC(=O)CCCC(=O)O)c1-c1nc2ccccc2s1 | {
"ESOL (logS)": -8.904622600000001,
"LogP": 4.526620000000003,
"Molecular Weight": 360.46000000000004,
"QED": 0.6768903229253375
} | C17H16N2O3S2 | ['[14*]c1scc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)CCCC(=O)O', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)CCCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1scc(C)c1[16*]', ['5', '14']], ['[14*]c1nc2ccccc2s1', '[14*]c1scc(C)c1[16*]', ['14', '16']]] |
O=C(c1cccc2ccccc12)c1c(C(F)(F)F)[n+]([O-])c2ccccc2[n+]1[O-] | {
"ESOL (logS)": -5.7157886000000016,
"LogP": 3.5096000000000034,
"Molecular Weight": 384.31300000000005,
"QED": 0.30168836125909854
} | C20H11F3N2O3 | ['[6*]C([6*])=O', '[16*]c1cccc2ccccc12', '[14*]c1c([14*])[n+]([O-])c2ccccc2[n+]1[O-]', '[8*]C(F)(F)F'] | [['[6*]C([6*])=O', '[14*]c1c([14*])[n+]([O-])c2ccccc2[n+]1[O-]', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1c([14*])[n+]([O-])c2ccccc2[n+]1[O-]', ['8', '14']]] |
C=C1[C@@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O | {
"ESOL (logS)": -8.828657800000002,
"LogP": 2.2833000000000006,
"Molecular Weight": 650.6740000000003,
"QED": 0.23091700864962844
} | C32H42O14 | ['[15*][C@@H]1C(=C)[C@H]([15*])[C@@H]([15*])C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2([15*])C[C@]([15*])(C)[C@H]([15*])[C@H]12', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C(=C)[C@H]([15*])[C@@H]([15*])C(=O)C(C)(C)/C=C... |
O=C(N1CCC(F)(F)CC1)N1CC(=O)N2CCc3ccccc3C2C1 | {
"ESOL (logS)": -3.3099952000000004,
"LogP": 2.2791000000000006,
"Molecular Weight": 349.38100000000003,
"QED": 0.7212664435044411
} | C18H21F2N3O2 | ['[1*]C([1*])=O', '[5*]N1CCC(F)(F)CC1', '[5*]N1CC(=O)N2CCc3ccccc3C2C1'] | [['[1*]C([1*])=O', '[5*]N1CCC(F)(F)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC(=O)N2CCc3ccccc3C2C1', ['1', '5']]] |
CCCCCCC(C)(C)c1ccc(-c2ccc(N)cc2)c(O)c1 | {
"ESOL (logS)": -10.397429800000005,
"LogP": 5.889400000000006,
"Molecular Weight": 311.46900000000005,
"QED": 0.4944789890327793
} | C21H29NO | ['[8*]C(C)(C)CCCCCC', '[16*]c1ccc([16*])c(O)c1', '[16*]c1ccc(N)cc1'] | [['[8*]C(C)(C)CCCCCC', '[16*]c1ccc([16*])c(O)c1', ['8', '16']], ['[16*]c1ccc([16*])c(O)c1', '[16*]c1ccc(N)cc1', ['16', '16']]] |
O=C(NCc1ccco1)N(CCCO)C1CCCc2ccccc21 | {
"ESOL (logS)": -8.0344104,
"LogP": 3.2512000000000025,
"Molecular Weight": 328.412,
"QED": 0.8552731333639368
} | C19H24N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N([5*])C1CCCc2ccccc21', '[4*]CCCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C1CCCc2ccccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCO', '[5*]N([5*])C1CCCc2ccccc21', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCC(=O)Nc1ccc(OCC(=O)N2CCC(=O)NCC2C)cc1 | {
"ESOL (logS)": -5.9360726,
"LogP": 1.1509,
"Molecular Weight": 333.388,
"QED": 0.8460505211619429
} | C17H23N3O4 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCC(=O)NCC1C'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC(=O)NCC1C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCCCS[C@@H]1C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O | {
"ESOL (logS)": -11.187311000000003,
"LogP": 4.733420000000003,
"Molecular Weight": 447.62200000000024,
"QED": 0.5921179704575185
} | C23H29NO4S2 | ['[4*]CCCC', '[11*]S[11*]', '[5*]N1C[C@@H]([15*])[C@H]([15*])C[C@H]1[13*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc(C)cc1', '[6*]C(=O)O'] | [['[4*]CCCC', '[11*]S[11*]', ['4', '11']], ['[5*]N1C[C@@H]([15*])[C@H]([15*])C[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[6*]C(=O)O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C[C@H]1[13*]', ['6', '15']], ['[11*]S[11*]', '[5*]N1C[C@@H]([15*])[C@H]([15*])C[C@H]1[13*]', ['11', '15']], ['[5*]N1C[C@@H]([15*])[C@H]([... |
Cc1nc(-c2cccnc2C)cc(N2CC(c3nc4ccccc4n3C)C2)n1 | {
"ESOL (logS)": -6.257794200000001,
"LogP": 3.645940000000002,
"Molecular Weight": 370.4600000000001,
"QED": 0.5509182001418438
} | C22H22N6 | ['[14*]c1cc([14*])nc(C)n1', '[16*]c1cccnc1C', '[5*]N1CC([15*])C1', '[14*]c1nc2ccccc2n1C'] | [['[5*]N1CC([15*])C1', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[14*]c1nc2ccccc2n1C', '[5*]N1CC([15*])C1', ['14', '15']], ['[14*]c1cc([14*])nc(C)n1', '[16*]c1cccnc1C', ['14', '16']]] |
CC[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC | {
"ESOL (logS)": -7.158952400000002,
"LogP": 3.816500000000003,
"Molecular Weight": 368.47700000000015,
"QED": 0.5064131480627793
} | C22H28N2O3 | ['[8*]CC', '[1*]C(=O)/C(=C/OC)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C[C@H]1[15*]', '[3*]OC'] | [['[1*]C(=O)/C(=C/OC)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C[C@H]1[15*]', '[3*]OC', ['1', '3']], ['[8*]CC', '[1*]C(=O)/C(=C/OC)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C[C@H]1[15*]', ['8', '15']]] |
Cc1cc2c(cc1Cl)C1(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC1)OC2(C)C(C)(C)C#N | {
"ESOL (logS)": -10.235066800000002,
"LogP": 7.896400000000005,
"Molecular Weight": 580.0540000000001,
"QED": 0.2668723788654165
} | C31H29ClF3N5O | ['[5*]N1CCC2(CC1)OC(C)(C(C)(C)C#N)c1cc(C)c(Cl)cc12', '[14*]c1ccc([16*])cn1', '[14*]c1nc2cc([16*])ccc2[nH]1', '[8*]C(F)(F)F'] | [['[5*]N1CCC2(CC1)OC(C)(C(C)(C)C#N)c1cc(C)c(Cl)cc12', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nc2cc([16*])ccc2[nH]1', ['8', '16']], ['[14*]c1nc2cc([16*])ccc2[nH]1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCc3ccccc3)c(=O)[nH]c2c1 | {
"ESOL (logS)": -10.9337662,
"LogP": 2.3956999999999997,
"Molecular Weight": 437.4960000000001,
"QED": 0.3738279396084076
} | C24H27N3O5 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', '[1*]C(=O)CCCCC[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['6', '16']], ['[1*]C(=O)CCCCC[8*]', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]... |
CC(C)CC(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1 | {
"ESOL (logS)": -7.1302324000000015,
"LogP": 3.216800000000001,
"Molecular Weight": 294.7820000000001,
"QED": 0.8758312742019149
} | C15H19ClN2O2 | ['[1*]C(=O)CC(C)C', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']]] |
O=C(c1n[nH]cc1Cl)N1CCN(c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -4.759940800000001,
"LogP": 2.6789000000000005,
"Molecular Weight": 325.19900000000007,
"QED": 0.9235560447078212
} | C14H14Cl2N4O | ['[1*]C([6*])=O', '[14*]c1n[nH]cc1Cl', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1Cl', ['6', '14']]] |
CC(C)C(=O)N1CCC(C(=O)OC2CCCC2)CC1 | {
"ESOL (logS)": -5.0107718000000006,
"LogP": 2.3668000000000005,
"Molecular Weight": 267.36899999999997,
"QED": 0.7374826170368254
} | C15H25NO3 | ['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cn1cnnc1C1CCCN(C(=O)CCCc2cccs2)C1 | {
"ESOL (logS)": -6.8258302,
"LogP": 2.6055,
"Molecular Weight": 318.44599999999997,
"QED": 0.851292088579813
} | C16H22N4OS | ['[14*]c1nncn1C', '[5*]N1CCCC([15*])C1', '[1*]C(=O)CCC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1cccs1', ['8', '14']], ['[14*]c1nncn1C', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
O=S(=O)(NN1C(=S)S/C(=C\c2ccc(Cl)c(Cl)c2)C1O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.181356000000005,
"LogP": 4.533300000000003,
"Molecular Weight": 481.83500000000015,
"QED": 0.6252398884947737
} | C16H11Cl3N2O3S3 | ['[7*]=C1SC(=S)N(NS(=O)(=O)c2ccc(Cl)cc2)C1O', '[7*]=Cc1ccc(Cl)c(Cl)c1'] | [['[7*]=C1SC(=S)N(NS(=O)(=O)c2ccc(Cl)cc2)C1O', '[7*]=Cc1ccc(Cl)c(Cl)c1', ['7', '7']]] |
FC(F)(F)COc1ccc(CN2CCOCC2)cc1 | {
"ESOL (logS)": -5.858411,
"LogP": 2.4599,
"Molecular Weight": 275.2699999999999,
"QED": 0.8422483026786806
} | C13H16F3NO2 | ['[4*]CC(F)(F)F', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)CC1 | {
"ESOL (logS)": -8.756591400000003,
"LogP": 3.8841000000000028,
"Molecular Weight": 510.58200000000033,
"QED": 0.6611156468849863
} | C24H29F3N4O3S | ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCCCC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*... |
Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(-c3ccccc3)cc21 | {
"ESOL (logS)": -9.183750200000004,
"LogP": 5.606200000000005,
"Molecular Weight": 534.4910000000002,
"QED": 0.32578356931021324
} | C29H29Cl2N5O | ['Cl', '[9*]n1c([14*])nc2c3ccc([16*])cc3n(C)c(=O)c21', '[5*]N1CCC[C@@H](N)C1', '[8*]C[8*]', '[16*]c1ccccc1Cl', '[16*]c1ccccc1'] | [['[5*]N1CCC[C@@H](N)C1', '[9*]n1c([14*])nc2c3ccc([16*])cc3n(C)c(=O)c21', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c3ccc([16*])cc3n(C)c(=O)c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[9*]n1c([14*])nc2c3ccc([16*])cc3n(C)c(=O)c21', '[16*]c1ccccc1', ['16', '16']]] |
CC(NC(=O)C(NC(=O)C(CCCc1ccc(-c2ccccc2)c(Cl)c1)CC(=O)NO)C(C)(C)C)c1ccccc1 | {
"ESOL (logS)": -15.713859600000003,
"LogP": 6.249700000000006,
"Molecular Weight": 578.1530000000001,
"QED": 0.15067267775439694
} | C33H40ClN3O4 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C(CCC[8*])CC(=O)NO', '[16*]c1ccc([16*])c(Cl)c1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(CCC[8*])CC(=O)NO', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C(CCC[8*])CC(=O)NO', '[16*]c1ccc([16*])c(Cl)c1', ... |
Cc1ccc([C@H](C)NC(=O)C[S@](=O)Cc2cccc(C(F)(F)F)c2)cc1C | {
"ESOL (logS)": -9.348718600000002,
"LogP": 4.4483400000000035,
"Molecular Weight": 397.46200000000005,
"QED": 0.7829241123711922
} | C20H22F3NO2S | ['[16*]c1ccc(C)c(C)c1', '[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)C[S@](=O)C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[S@](=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1ccc(C)c(C)c1', ['8', '16']], ['[1*]C(=O)C[S@](=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
N#Cc1cccnc1N1CCC(c2n[nH]c3c2C(O)(C(F)(F)F)CC(=O)N3)CC1 | {
"ESOL (logS)": -4.6015440000000005,
"LogP": 2.1524799999999997,
"Molecular Weight": 406.3680000000001,
"QED": 0.7034963111481773
} | C18H17F3N6O2 | ['[14*]c1ncccc1C#N', '[5*]N1CCC([15*])CC1', '[14*]c1n[nH]c2c1C(O)(C(F)(F)F)CC(=O)N2'] | [['[5*]N1CCC([15*])CC1', '[14*]c1ncccc1C#N', ['5', '14']], ['[14*]c1n[nH]c2c1C(O)(C(F)(F)F)CC(=O)N2', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCC(C(N)=O)CC1 | {
"ESOL (logS)": -5.769736200000002,
"LogP": 0.14022000000000162,
"Molecular Weight": 430.5480000000003,
"QED": 0.7045064965050676
} | C18H26N2O6S2 | ['[3*]OC', '[15*][C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cc(C)ccc1[16*]', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[3*]OC', '[15*][C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cc(C)ccc1[16*]', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[15*][C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cc(C)ccc1[16*]', ['5', '15']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CC(O)CC(C)(C)CNC(=O)NCc1cccc(-n2ccnc2)c1 | {
"ESOL (logS)": -8.1618964,
"LogP": 2.4686000000000003,
"Molecular Weight": 330.432,
"QED": 0.7295078229241101
} | C18H26N4O2 | ['[4*]CC(C)(C)CC(C)O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[9*]n1ccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(C)CC(C)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
COc1cc2c(cc1OC)[C@H](Cc1ccc(Oc3c(OC)c(OC)cc4c3cc3c5c(c(OC)c(OC)c(OC)c54)CCN3C)cc1)N(C)CC2 | {
"ESOL (logS)": -16.421900000000004,
"LogP": 7.60950000000001,
"Molecular Weight": 694.8249999999998,
"QED": 0.12899842326536085
} | C41H46N2O8 | ['[3*]OC', '[8*]C[C@H]1c2cc([16*])c([16*])cc2CCN1C', '[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cc2c(cc3c4c(c([16*])c([16*])c([16*])c42)CCN3C)c([16*])c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[8*]C[C@H]1c2cc([16*])c([16*])cc2CCN1C', ['3', '16']], ['[3*]OC', '[8*]C[C@H]1c2cc([16*])c([16*])cc2CCN1C', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2c(cc3c4c(c([16*])c([16*])c([16*])c42)CCN3C)c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc3c4c(c(... |
CSc1ccc(CN(C)C(=O)CN2C(C)COCC2C)cc1 | {
"ESOL (logS)": -6.835281800000001,
"LogP": 2.4761000000000006,
"Molecular Weight": 322.47400000000005,
"QED": 0.7798561004425916
} | C17H26N2O2S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1C(C)COCC1C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1C(C)COCC1C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
C/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C | {
"ESOL (logS)": -8.5712726,
"LogP": 2.7243000000000004,
"Molecular Weight": 370.4780000000002,
"QED": 0.39426794608571036
} | C19H22N4O2S | ['[7*]=CC', '[7*]=CC[8*]', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', '[11*]S[11*]', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[4*]CCC[8*]', '[11*]S[11*]', ['4', '11']], ['[7*]=CC', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['8', '9']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['11', '14']]] |
O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2c(F)cccc21 | {
"ESOL (logS)": -7.014073200000002,
"LogP": 3.1860000000000017,
"Molecular Weight": 387.88600000000014,
"QED": 0.8057468962125738
} | C21H23ClFN3O | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCc2c(F)cccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2c(F)cccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(O)c1ccccc1OS(=O)(=O)O | {
"ESOL (logS)": -3.373585199999999,
"LogP": 0.5663999999999999,
"Molecular Weight": 218.18599999999998,
"QED": 0.7188578571149871
} | C7H6O6S | ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', '[3*]OS(=O)(=O)O'] | [['[3*]OS(=O)(=O)O', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1cccc(CNS(=O)(=O)c2cccc(-c3noc(C)n3)c2)c1 | {
"ESOL (logS)": -7.057251800000001,
"LogP": 2.8319400000000012,
"Molecular Weight": 343.4080000000001,
"QED": 0.7698014993338642
} | C17H17N3O3S | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[14*]c1noc(C)n1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[14*]c1noc(C)n1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['14', '16']]] |
CSC1=N[C@@](C)(c2ccccc2)C(=O)N1Nc1ccccc1 | {
"ESOL (logS)": -5.859505,
"LogP": 3.4901000000000018,
"Molecular Weight": 311.41,
"QED": 0.9434770718499541
} | C17H17N3OS | ['[13*][C@]1(C)N=C(SC)N(Nc2ccccc2)C1=O', '[16*]c1ccccc1'] | [['[13*][C@]1(C)N=C(SC)N(Nc2ccccc2)C1=O', '[16*]c1ccccc1', ['13', '16']]] |
Cc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)s1 | {
"ESOL (logS)": -5.6661716,
"LogP": 2.600620000000001,
"Molecular Weight": 381.255,
"QED": 0.8870872638082354
} | C14H13BrN4O2S | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C[C@@H]([15*])CC1=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1C[C@@H]([15*])CC1=O', ['6', '15']], ['[10*]N1C[C@@H]([15*])CC1=O', '[16*]c1ccc(Br)cc1', ['10', '16']]] |
O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-] | {
"ESOL (logS)": -2.8268813999999995,
"LogP": 1.2086000000000003,
"Molecular Weight": 184.10699999999997,
"QED": 0.5485201907500785
} | C6H4N2O5 | ['O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]'] | [] |
CC1CN(c2ccc(NC(=O)Cn3cccn3)cn2)CC(C)O1 | {
"ESOL (logS)": -5.257489400000001,
"LogP": 1.5303999999999998,
"Molecular Weight": 315.37700000000007,
"QED": 0.9261780099443349
} | C16H21N5O2 | ['[5*]N1CC(C)OC(C)C1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC(C)OC(C)C1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cccn1', ['8', '9']]] |
Cc1nn(-c2ccccc2)c(C)c1NC(=O)Cn1ccc(=O)[nH]c1=O | {
"ESOL (logS)": -4.9920402,
"LogP": 0.9778399999999998,
"Molecular Weight": 339.355,
"QED": 0.7394763682305212
} | C17H17N5O3 | ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
Cc1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1O | {
"ESOL (logS)": -4.409049400000001,
"LogP": 2.7241200000000014,
"Molecular Weight": 285.29900000000004,
"QED": 0.8899315569161634
} | C16H15NO4 | ['[16*]c1cccc(C)c1O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1O', ['6', '16']]] |
COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)cc1C | {
"ESOL (logS)": -7.833381600000003,
"LogP": 3.5311200000000014,
"Molecular Weight": 429.48000000000025,
"QED": 0.5029488231659308
} | C24H23N5O3 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1c2c(c3ncnc(N)c31)COC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']], ['[9*]n1c2c(c3ncnc(N)c31)COC2', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1cc(C)c2nc(N3CCC(C(=O)NCCCOC(C)C)CC3)sc2c1 | {
"ESOL (logS)": -9.597632200000003,
"LogP": 4.060840000000003,
"Molecular Weight": 389.56500000000017,
"QED": 0.7257238613721481
} | C21H31N3O2S | ['[14*]c1nc2c(C)cc(C)cc2s1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc2c(C)cc(C)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
OCCCc1nnc(-c2cc(Cl)cc(Cl)c2)o1 | {
"ESOL (logS)": -6.0333668000000005,
"LogP": 2.968300000000001,
"Molecular Weight": 273.119,
"QED": 0.929850042905273
} | C11H10Cl2N2O2 | ['[8*]CCCO', '[14*]c1nnc([14*])o1', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[8*]CCCO', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cc(Cl)cc(Cl)c1', ['14', '16']]] |
O=C1CN(Cc2nnc(-c3cccs3)o2)CCN1 | {
"ESOL (logS)": -3.6965589999999993,
"LogP": 0.7299,
"Molecular Weight": 264.30999999999995,
"QED": 0.884570084519668
} | C11H12N4O2S | ['[5*]N1CCNC(=O)C1', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N1CCNC(=O)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1cccs1', ['14', '14']]] |
NC(=O)c1cc(NCc2noc(C3CC3)n2)ccc1F | {
"ESOL (logS)": -5.9230532,
"LogP": 1.7971,
"Molecular Weight": 276.27099999999996,
"QED": 0.8679356492059137
} | C13H13FN4O2 | ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CN1C(=O)Cc2cc(C(=O)c3nccn3C)ccc21 | {
"ESOL (logS)": -3.3758174,
"LogP": 1.1699999999999997,
"Molecular Weight": 255.27700000000002,
"QED": 0.756859513837928
} | C14H13N3O2 | ['[16*]c1ccc2c(c1)CC(=O)N2C', '[6*]C([6*])=O', '[14*]c1nccn1C'] | [['[6*]C([6*])=O', '[14*]c1nccn1C', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc2c(c1)CC(=O)N2C', ['6', '16']]] |
Nc1c(NC2CCCC2)ncnc1N1CCN(CCO)CC1 | {
"ESOL (logS)": -5.112154800000001,
"LogP": 0.5275999999999996,
"Molecular Weight": 306.4140000000001,
"QED": 0.7306519119049291
} | C15H26N6O | ['[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
Cc1ccc(C)c(S(=O)(=O)N2CCCC(C)C2)c1 | {
"ESOL (logS)": -4.561988,
"LogP": 2.7240400000000013,
"Molecular Weight": 267.39399999999995,
"QED": 0.8259522857633753
} | C14H21NO2S | ['[12*]S(=O)(=O)c1cc(C)ccc1C', '[5*]N1CCCC(C)C1'] | [['[5*]N1CCCC(C)C1', '[12*]S(=O)(=O)c1cc(C)ccc1C', ['5', '12']]] |
CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)C(CC(=O)NCc2cccc3ccccc23)C1 | {
"ESOL (logS)": -13.377832000000001,
"LogP": 3.8495000000000017,
"Molecular Weight": 532.6850000000002,
"QED": 0.47613322904055594
} | C31H40N4O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', '[8*]CCC[8*]', '[10*]N1CCCC1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CCC[8*]', '[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', ['8', '10']],... |
O=C(Cc1ccsc1)NCc1coc(-c2cccs2)n1 | {
"ESOL (logS)": -7.125060200000001,
"LogP": 3.323500000000002,
"Molecular Weight": 304.39599999999996,
"QED": 0.7864104352539314
} | C14H12N2O2S2 | ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[14*]c1coc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
FC(F)(F)c1cccc(-n2cnc3cc4c(cc32)OCCO4)c1 | {
"ESOL (logS)": -4.705439000000002,
"LogP": 3.815500000000002,
"Molecular Weight": 320.2700000000001,
"QED": 0.6838337195851276
} | C16H11F3N2O2 | ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', '[9*]n1cnc2cc3c(cc21)OCCO3'] | [['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1cnc2cc3c(cc21)OCCO3', '[16*]c1cccc([16*])c1', ['9', '16']]] |
COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3coc([N+](=O)[O-])c3)cc1)C2 | {
"ESOL (logS)": -11.230659400000004,
"LogP": 3.7595000000000027,
"Molecular Weight": 455.51200000000017,
"QED": 0.2753551853324907
} | C23H23N2O6S+ | ['[3*]OC', '[13*]C1Cc2cc([16*])c([16*])cc2S1', '[3*]OC', '[6*]C(=O)CC[8*]', '[8*]C[n+]1ccc([16*])cc1', '[16*]c1coc([N+](=O)[O-])c1'] | [['[3*]OC', '[13*]C1Cc2cc([16*])c([16*])cc2S1', ['3', '16']], ['[3*]OC', '[13*]C1Cc2cc([16*])c([16*])cc2S1', ['3', '16']], ['[6*]C(=O)CC[8*]', '[13*]C1Cc2cc([16*])c([16*])cc2S1', ['6', '13']], ['[6*]C(=O)CC[8*]', '[8*]C[n+]1ccc([16*])cc1', ['8', '16']], ['[8*]C[n+]1ccc([16*])cc1', '[16*]c1coc([N+](=O)[O-])c1', ['8', '1... |
CCC1=C(c2ccc(F)c(F)c2)/C(=N/O)CC1 | {
"ESOL (logS)": -4.956955800000001,
"LogP": 3.7524000000000024,
"Molecular Weight": 237.24899999999994,
"QED": 0.6162316350629362
} | C13H13F2NO | ['CCC1=C(c2ccc(F)c(F)c2)/C(=N/O)CC1'] | [] |
CCN(CC)CCN(C(=O)c1cc2ccccc2cc1OC)c1nc2ccc(F)cc2s1.Cl | {
"ESOL (logS)": -12.240561600000005,
"LogP": 6.007600000000005,
"Molecular Weight": 488.0280000000002,
"QED": 0.3052153706278762
} | C25H27ClFN3O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cc2ccccc2cc1[16*]', '[3*]OC', '[14*]c1nc2ccc(F)cc2s1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2ccccc2cc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccc(F... |
Cc1csc(NC(=O)NCCc2nccn2Cc2ccccc2)n1 | {
"ESOL (logS)": -7.863055599999999,
"LogP": 3.0605200000000012,
"Molecular Weight": 341.44,
"QED": 0.7236737296627421
} | C17H19N5OS | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(C2CC(=O)c3c(C)n[nH]c3C2)cc(OC)c1OC | {
"ESOL (logS)": -6.039084000000002,
"LogP": 2.656620000000001,
"Molecular Weight": 316.3570000000001,
"QED": 0.9384738811062915
} | C17H20N2O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[15*]C1CC(=O)c2c(C)n[nH]c2C1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[15*]C1CC(=O)c2c(C)n[nH]c2C1', '[16*]c1cc([16*])c([16*])c([16*])c1', ['15', '16']]] |
Cc1nc2c3ccccc3nc(SCC(=O)C(C)(C)C)n2n1 | {
"ESOL (logS)": -5.688095400000001,
"LogP": 3.2932200000000016,
"Molecular Weight": 314.414,
"QED": 0.5481982720159513
} | C16H18N4OS | ['[14*]c1nc2ccccc2c2nc(C)nn12', '[11*]S[11*]', '[4*]CC(=O)C(C)(C)C'] | [['[4*]CC(=O)C(C)(C)C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccccc2c2nc(C)nn12', ['11', '14']]] |
COc1cc(NC(=S)NC(=O)c2ccc(C)cc2C)ccc1NC(=O)c1cccs1 | {
"ESOL (logS)": -8.731447600000003,
"LogP": 4.752640000000003,
"Molecular Weight": 439.5620000000002,
"QED": 0.5000349720382679
} | C22H21N3O3S2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]NC(=S)N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']... |
O=C1C(=O)c2ccccc2C2=C1C1(C(=O)Nc3ccc(Cl)cc31)N1NN=NC1=N2 | {
"ESOL (logS)": -3.0888855999999993,
"LogP": 2.2210999999999994,
"Molecular Weight": 404.773,
"QED": 0.6530421034371336
} | C19H9ClN6O3 | ['O=C1C(=O)c2ccccc2C2=C1C1(C(=O)Nc3ccc(Cl)cc31)N1NN=NC1=N2'] | [] |
CCC1(CO)CCCN(c2nccc(CCC(F)(F)F)n2)C1 | {
"ESOL (logS)": -7.042653000000001,
"LogP": 2.9604000000000017,
"Molecular Weight": 317.355,
"QED": 0.9069290657294947
} | C15H22F3N3O | ['[8*]CC', '[5*]N1CCCC([15*])([15*])C1', '[8*]CO', '[14*]c1ccnc([14*])n1', '[8*]CCC(F)(F)F'] | [['[5*]N1CCCC([15*])([15*])C1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[8*]CCC(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[8*]CC', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]CO', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']]] |
CN(C)C(CNC(=O)CN1CCCNC1=O)c1c(F)cccc1F | {
"ESOL (logS)": -6.7526888,
"LogP": 1.0990000000000002,
"Molecular Weight": 340.37399999999997,
"QED": 0.8150649842177695
} | C16H22F2N4O2 | ['[5*]N(C)C', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1CCCNC1=O', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCCNC1=O', ['8', '10']], ['[4*]CC([4*])[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
CN(C1CCC(CO)CC1)S(=O)(=O)Cc1cccc2cccnc12 | {
"ESOL (logS)": -6.9754266000000005,
"LogP": 2.5475000000000003,
"Molecular Weight": 348.468,
"QED": 0.9013551375823174
} | C18H24N2O3S | ['[5*]N([5*])C', '[15*]C1CCC([15*])CC1', '[8*]CO', '[8*]CS([12*])(=O)=O', '[16*]c1cccc2cccnc12'] | [['[5*]N([5*])C', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[8*]CO', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[8*]CS([12*])(=O)=O', '[16*]c1cccc2cccnc12', ['8', '16']]] |
O=C(NCc1ccncc1)Nc1ccc(Cl)c(F)c1 | {
"ESOL (logS)": -5.5435064,
"LogP": 3.195800000000001,
"Molecular Weight": 279.702,
"QED": 0.9064240224538954
} | C13H11ClFN3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[5*]N[5*]', '[16*]c1ccc(Cl)c(F)c1'] | [['[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(Cl)c(F)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
O=C(Nc1ccc(Oc2cccnc2)nc1)N[C@@H]1CCCn2ncnc21 | {
"ESOL (logS)": -5.970204000000001,
"LogP": 2.5170000000000003,
"Molecular Weight": 351.3700000000002,
"QED": 0.7478370749533179
} | C17H17N7O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1cccnc1', '[5*]N[C@@H]1CCCn2ncnc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[C@@H]1CCCn2ncnc21', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']]] |
CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12 | {
"ESOL (logS)": -11.708288600000003,
"LogP": 4.519500000000004,
"Molecular Weight": 574.6780000000002,
"QED": 0.42267006534904444
} | C32H38N4O6 | ['[3*]OC1=C(CC)C2=CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2([15*])/C(=N/C[8*])OC(=O)N12', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC', '[15*]C1CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC1=C(CC)C2=CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2([15*])/C(=N/C[8*])OC(=O)N12', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]C[8*]', '[3*]OC1=C(CC)C2=CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]... |
CCCCc1c(/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)ccc2ccc(OC)cc12 | {
"ESOL (logS)": -14.245554400000005,
"LogP": 6.1268000000000065,
"Molecular Weight": 430.5920000000001,
"QED": 0.37251506890416575
} | C28H34N2O2 | ['[8*]CCCC', '[7*]=Cc1ccc2ccc([16*])cc2c1[16*]', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*][C@@H](C)CCC[8*]', '[16*]c1cccnc1', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc2ccc([16*])cc2c1[16*]', ['3', '16']], ['[4*][C@@H](C)CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1ccc2ccc([16*])cc2c1[16*]', '[1*]C(=O)C=[7*]', ['7', '7']], ['[8*]CCCC', '[7*]=Cc1ccc2ccc([16*])cc2c1[16*]', ['8', '16']], ['[4*][C@@H](C)CCC[8*]', '[16... |
Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccccc1 | {
"ESOL (logS)": -7.179462800000002,
"LogP": 3.212900000000002,
"Molecular Weight": 324.40900000000005,
"QED": 0.7321923781321125
} | C17H16N4OS | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1', '[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']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1', ['14', '16']]] |
C/N=C(/S)Cc1c(C)nc2c(OCc3ccccc3)cccn12 | {
"ESOL (logS)": -7.572771000000002,
"LogP": 3.7223200000000025,
"Molecular Weight": 325.437,
"QED": 0.44099639927508805
} | C18H19N3OS | ['[8*]C/C(S)=N\\C', '[14*]c1c(C)nc2c([16*])cccn12', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1c(C)nc2c([16*])cccn12', ['3', '16']], ['[8*]C/C(S)=N\\C', '[14*]c1c(C)nc2c([16*])cccn12', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(C2=NCC(S)=Nc3ccc(Cl)cc32)cc1Cl | {
"ESOL (logS)": -6.265863600000001,
"LogP": 4.812800000000003,
"Molecular Weight": 351.25800000000004,
"QED": 0.7741336223415923
} | C16H12Cl2N2OS | ['[3*]OC', '[16*]c1ccc(C2=NCC(S)=Nc3ccc(Cl)cc32)cc1Cl'] | [['[3*]OC', '[16*]c1ccc(C2=NCC(S)=Nc3ccc(Cl)cc32)cc1Cl', ['3', '16']]] |
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