smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)=NO1 | {
"ESOL (logS)": -5.418395800000001,
"LogP": 0.0956999999999999,
"Molecular Weight": 378.40400000000017,
"QED": 0.7577414679174469
} | C18H23FN4O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CC(c2ccc([16*])c(F)c2)=NO1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[13*]C1CC(c2ccc([16*])c(F)c2)=NO1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CC(c2ccc([16*])c(F)c2)=NO1', ['8', '13']]] |
Cc1nc(C2(NC(=O)Cc3ccccc3Cl)CCCC2)no1 | {
"ESOL (logS)": -6.443271000000002,
"LogP": 3.159620000000002,
"Molecular Weight": 319.79200000000014,
"QED": 0.9395566162787988
} | C16H18ClN3O2 | ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCC1', ['14', '15']]] |
Clc1ccc(OCc2noc(C3CC3)n2)cc1 | {
"ESOL (logS)": -6.093269,
"LogP": 3.179400000000001,
"Molecular Weight": 250.68499999999997,
"QED": 0.8362266230204585
} | C12H11ClN2O2 | ['[16*]c1ccc(Cl)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CCCOCc1ccccc1CNC(=O)Nc1ccc(F)c(C#N)c1 | {
"ESOL (logS)": -9.292371600000001,
"LogP": 3.945680000000002,
"Molecular Weight": 341.386,
"QED": 0.7490510269421409
} | C19H20FN3O2 | ['[4*]CCC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*... |
CCOc1ccc2c(c1)C(c1ccc(F)nc1)NCC2 | {
"ESOL (logS)": -5.282737600000001,
"LogP": 2.8545,
"Molecular Weight": 272.3230000000001,
"QED": 0.8724132484478355
} | C16H17FN2O | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc2c(c1)C(c1ccc(F)nc1)NCC2'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)C(c1ccc(F)nc1)NCC2', ['3', '16']]] |
Cc1nnc(CNC(=O)c2ccc(Cl)c3cccnc23)n1C | {
"ESOL (logS)": -5.042462400000001,
"LogP": 2.2551200000000007,
"Molecular Weight": 315.76400000000007,
"QED": 0.8043332329703984
} | C15H14ClN5O | ['[14*]c1nnc(C)n1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c2cccnc12', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc(C)n1C', ['8', '14']]] |
Cc1cc(NC(=O)NCC(C)N2CCOCC2)c2ncccc2c1 | {
"ESOL (logS)": -5.9429938,
"LogP": 2.38542,
"Molecular Weight": 328.416,
"QED": 0.9042594106749534
} | C18H24N4O2 | ['[16*]c1cc(C)cc2cccnc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']]] |
CCCCCCCCCCCC(=O)OC(c1ccc(O)c(OC)c1)[C@H]1COC(=O)[C@@H]1Cc1ccc(O)c(OC)c1 | {
"ESOL (logS)": -19.402338200000006,
"LogP": 6.652100000000009,
"Molecular Weight": 556.6960000000003,
"QED": 0.1645035265970865
} | C32H44O8 | ['[1*]C(=O)CCCCCCCCCCC', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc(O)c([16*])c1', '[3*]OC', '[15*][C@H]1COC(=O)[C@@H]1[15*]', '[8*]C[8*]', '[16*]c1ccc(O)c([16*])c1', '[3*]OC'] | [['[1*]C(=O)CCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]C([8*])[8*]', '[15*][C@H]1COC(=O)[C@@H]1[15*]', ['8', '15']], ['[8*]C[8*]', '[15*][C@H]1COC(=O)[C@@H]1[15*]', ['... |
Cc1nc2ccccc2nc1SCC(=O)N(C(C)C)C(C)C | {
"ESOL (logS)": -7.559943200000002,
"LogP": 3.6757200000000028,
"Molecular Weight": 317.458,
"QED": 0.789328056818736
} | C17H23N3OS | ['[14*]c1nc2ccccc2nc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C(C)C', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccccc2nc1C', ['11', '14']]] |
COC1OC(CO)C(O)C(OC(C)=O)C1NC(=O)N(CCCl)N=O | {
"ESOL (logS)": -5.854589600000001,
"LogP": -1.056999999999999,
"Molecular Weight": 369.7580000000001,
"QED": 0.22258871097316546
} | C12H20ClN3O8 | ['[3*]OC', '[13*]C1OC([13*])C(O)C([15*])C1[15*]', '[8*]CO', '[3*]O[3*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)N(CCCl)N=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)N(CCCl)N=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*]C1OC([13*])C(O)C([15*])C1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*]C1OC([13*])C(O)C([15*])C1[15*]', ['3', '15']], ['[5*]N[5*]', '[13*]C1OC([13*])C(O)C([15*])C1[15*]', ['5', '15']], ['[8*]CO', '[13*]C1OC([13*])C(... |
O=C([O-])[C@H]1O[C@@H](O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[C@H](OCCNS(=O)(=O)[O-])[C@H](NS(=O)(=O)[O-])[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] | {
"ESOL (logS)": 0.6297880000000262,
"LogP": -34.144800000000046,
"Molecular Weight": 1193.7800000000007,
"QED": 0.022901030345927085
} | C20H30N3Na7O33S6 | ['[6*]C(=O)[O-]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1[15*]', '[4*]C[8*]', '[3*]OS(=O)(=O)[O-]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]NS(=O)(=O)[O-]', '[5*]NS(=O)(=O)[O-]', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H]([15*])[C@H]1[... | [['[3*]OS(=O)(=O)[O-]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OS(=O)(=O)[O-]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O... |
COC(=O)C1=C(C)NC(=O)NC1c1ccc(SC(C)C)cc1 | {
"ESOL (logS)": -6.273006800000001,
"LogP": 2.9880000000000013,
"Molecular Weight": 320.4140000000001,
"QED": 0.6609408027531025
} | C16H20N2O3S | ['[3*]OC', '[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[4*]C(C)C'] | [['[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[3*]OC', ['1', '3']], ['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CO[C@H](CNC(=O)Nc1nnc(C(C)(C)C)s1)c1ccccc1 | {
"ESOL (logS)": -7.258783000000001,
"LogP": 3.344800000000002,
"Molecular Weight": 334.44500000000005,
"QED": 0.8790373910132335
} | C16H22N4O2S | ['[3*]OC', '[4*]C[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(C)(C)C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[C@@H]([4*])[8*]', ['3', '4']], ['[4*]C[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]C[C@@H]([4*])[8*]',... |
Cc1ccc(C)c(C(=O)N2CCN(Cc3ccccc3)C(C#N)C2)c1 | {
"ESOL (logS)": -5.916077600000001,
"LogP": 3.153620000000002,
"Molecular Weight": 333.43500000000006,
"QED": 0.8667390558928061
} | C21H23N3O | ['[16*]c1cc(C)ccc1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])C(C#N)C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])C(C#N)C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C(C#N)C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCC(O)(c3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F | {
"ESOL (logS)": -11.492840400000004,
"LogP": 4.192300000000003,
"Molecular Weight": 637.0470000000005,
"QED": 0.2292167376740158
} | C30H27ClF2N8O4 | ['[16*]c1c(N)nn2cccnc12', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(N)nn2cccnc12', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c([14*])n1', ... |
O=C(NCc1ccco1)c1ccc(-c2ccc(=O)[nH]c2)s1 | {
"ESOL (logS)": -5.9207338,
"LogP": 2.6264000000000003,
"Molecular Weight": 300.339,
"QED": 0.7774589274800822
} | C15H12N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[14*]c1ccc([14*])s1', '[16*]c1ccc(=O)[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1ccc(=O)[nH]c1', ['14', '16']]] |
CC[C@H]1O[C@@H]2c3ccccc3CO[C@@H]2[C@H]1OCc1cccs1 | {
"ESOL (logS)": -7.069602400000002,
"LogP": 4.082200000000004,
"Molecular Weight": 316.42199999999997,
"QED": 0.8503674608959255
} | C18H20O3S | ['[8*]CC', '[13*][C@H]1O[C@@H]2c3ccccc3CO[C@@H]2[C@H]1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@@H]2c3ccccc3CO[C@@H]2[C@H]1[15*]', ['3', '15']], ['[8*]CC', '[13*][C@H]1O[C@@H]2c3ccccc3CO[C@@H]2[C@H]1[15*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC1CN(C(=O)CSc2nnc(-c3ccccc3)o2)CC(C)O1 | {
"ESOL (logS)": -6.023795600000001,
"LogP": 2.4645,
"Molecular Weight": 333.4130000000001,
"QED": 0.8007739402657302
} | C16H19N3O3S | ['[5*]N1CC(C)OC(C)C1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1nc2ccccc2c(=O)n1/N=C\c1cccs1 | {
"ESOL (logS)": -4.3284704000000005,
"LogP": 2.648620000000001,
"Molecular Weight": 269.32899999999995,
"QED": 0.6713984195131503
} | C14H11N3OS | ['Cc1nc2ccccc2c(=O)n1/N=C\\c1cccs1'] | [] |
C=CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 | {
"ESOL (logS)": -6.894878400000002,
"LogP": 2.305200000000001,
"Molecular Weight": 349.4520000000002,
"QED": 0.6043848906659899
} | C18H23NO4S | ['[4*]CC=C', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc2c(c1)CCC2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc2c(c1)CCC2', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
C#C/C=C\CCCCCCCCCCCCC/C=C/C(=O)CCCC/C=C\CCCCC#C[C@@H](O)C#CCCCCCC/C=C/[C@H](O)C#C | {
"ESOL (logS)": -33.722131399999995,
"LogP": 11.307999999999986,
"Molecular Weight": 669.0470000000001,
"QED": 0.03344723752965122
} | C46H68O3 | ['[7*]=CC#C', '[7*]=CCCCCCCCCCCCCCC=[7*]', '[7*]=CCCCCC(=O)C=[7*]', '[7*]=CCCCCC#C[C@@H](O)C#CCCCCCCC=[7*]', '[7*]=C[C@H](O)C#C'] | [['[7*]=CC#C', '[7*]=CCCCCCCCCCCCCCC=[7*]', ['7', '7']], ['[7*]=CCCCCCCCCCCCCCC=[7*]', '[7*]=CCCCCC(=O)C=[7*]', ['7', '7']], ['[7*]=CCCCCC(=O)C=[7*]', '[7*]=CCCCCC#C[C@@H](O)C#CCCCCCCC=[7*]', ['7', '7']], ['[7*]=CCCCCC#C[C@@H](O)C#CCCCCCCC=[7*]', '[7*]=C[C@H](O)C#C', ['7', '7']]] |
Cc1cnc(NC(=O)c2c[nH]c3cccc(F)c23)s1 | {
"ESOL (logS)": -4.791168200000001,
"LogP": 3.3242200000000013,
"Molecular Weight": 275.308,
"QED": 0.7533780779749875
} | C13H10FN3OS | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12', ['6', '16']]] |
Cc1cccc(N2CCN(C(=O)c3cnn(C)c3N)CC2)c1 | {
"ESOL (logS)": -3.5822092000000008,
"LogP": 1.27312,
"Molecular Weight": 299.3780000000001,
"QED": 0.9066900673757683
} | C16H21N5O | ['[16*]c1cccc(C)c1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cnn(C)c1N'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1N', ['6', '16']]] |
O=C(c1cc(O)c2ccsc2c1)N1CCCCC1 | {
"ESOL (logS)": -3.9731352000000015,
"LogP": 3.2330000000000023,
"Molecular Weight": 261.34599999999995,
"QED": 0.8558124444710757
} | C14H15NO2S | ['[1*]C([6*])=O', '[16*]c1cc(O)c2ccsc2c1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(O)c2ccsc2c1', ['6', '16']]] |
Cc1csc(=O)n1CC(=O)NC(C)c1ccc(F)cc1 | {
"ESOL (logS)": -5.7028498,
"LogP": 2.2347200000000003,
"Molecular Weight": 294.351,
"QED": 0.9398812626505682
} | C14H15FN2O2S | ['[9*]n1c(C)csc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)csc1=O', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Nc1ccc2c(n1)N(Cc1ccccc1)C(=O)CO2 | {
"ESOL (logS)": -3.5740393999999998,
"LogP": 1.5894000000000001,
"Molecular Weight": 255.27700000000002,
"QED": 0.8843879265105739
} | C14H13N3O2 | ['[8*]CN1C(=O)COc2ccc(N)nc21', '[16*]c1ccccc1'] | [['[8*]CN1C(=O)COc2ccc(N)nc21', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(OC)cc(C(=O)N2CCc3ccccc32)c1 | {
"ESOL (logS)": -5.4498484000000005,
"LogP": 2.9067000000000016,
"Molecular Weight": 283.327,
"QED": 0.8690930432950794
} | C17H17NO3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']]] |
COc1cc2ncnc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OCCCN1CCOCC1 | {
"ESOL (logS)": -14.7101,
"LogP": 6.799300000000005,
"Molecular Weight": 631.0549999999997,
"QED": 0.1642243875864071
} | C30H30ClF3N6O4 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[1... |
CC(CO)NC(=O)CSc1nncn1-c1ccc(C(C)C)cc1 | {
"ESOL (logS)": -7.8128329999999995,
"LogP": 1.9797999999999998,
"Molecular Weight": 334.4450000000001,
"QED": 0.7569703710121931
} | C16H22N4O2S | ['[4*]C(C)CO', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnnc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
O=C(c1ccccc1NS(=O)(=O)c1cccc(F)c1)N1CCCC1 | {
"ESOL (logS)": -6.499448800000002,
"LogP": 2.8625000000000016,
"Molecular Weight": 348.39900000000017,
"QED": 0.9238374033727925
} | C17H17FN2O3S | ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COc1ccccc1CNC(=O)Cn1c(C)c(C)sc1=O | {
"ESOL (logS)": -6.2101326,
"LogP": 1.85164,
"Molecular Weight": 306.387,
"QED": 0.9168838822526539
} | C15H18N2O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(C)c(C)sc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c(C)sc1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C1CCC(=O)N1c1ccccc1 | {
"ESOL (logS)": -2.3783594,
"LogP": 1.3399999999999999,
"Molecular Weight": 175.187,
"QED": 0.6038236792994093
} | C10H9NO2 | ['[10*]N1C(=O)CCC1=O', '[16*]c1ccccc1'] | [['[10*]N1C(=O)CCC1=O', '[16*]c1ccccc1', ['10', '16']]] |
Cc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3cccc(C)c3nc2c1C | {
"ESOL (logS)": -8.338109400000004,
"LogP": 5.428360000000003,
"Molecular Weight": 405.5230000000002,
"QED": 0.44430737944930365
} | C23H23N3O2S | ['[16*]c1c2cccc(C)c2nc2c(C)c(C)ccc12', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1c2cccc(C)c2nc2c(C)c(C)ccc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
Cc1cc(SC2=C(O)O[C@@](CCc3ccsc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO | {
"ESOL (logS)": -11.645053200000007,
"LogP": 6.682520000000007,
"Molecular Weight": 474.68800000000033,
"QED": 0.4682858813234744
} | C26H34O4S2 | ['[16*]c1cc([16*])c(C)cc1[16*]', '[11*]SC1=C(O)OC([13*])([13*])CC1=O', '[8*]CC[8*]', '[16*]c1ccsc1', '[8*]C(C)C', '[8*]C(C)(C)C', '[8*]CO'] | [['[8*]CC[8*]', '[11*]SC1=C(O)OC([13*])([13*])CC1=O', ['8', '13']], ['[8*]C(C)C', '[11*]SC1=C(O)OC([13*])([13*])CC1=O', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccsc1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(C)cc1[16*]', ['8', '16']], ['[8*]CO', '[16*]c1cc([16*])c(C)cc1[16*]', ['8', '16']], ['[11*]SC1=C(O)OC([13... |
CC(C)Oc1ccc(S(=O)(=O)N(CCO)c2ccccc2)cc1 | {
"ESOL (logS)": -8.446317,
"LogP": 2.6614000000000013,
"Molecular Weight": 335.42499999999995,
"QED": 0.8446080342496288
} | C17H21NO4S | ['[4*]C(C)C', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CCO', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
O=C(NCCc1ccccc1F)c1ccc(NC(=O)C2CCC2)cc1 | {
"ESOL (logS)": -8.354651600000002,
"LogP": 3.536800000000002,
"Molecular Weight": 340.39800000000014,
"QED": 0.8449681604614546
} | C20H21FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1F', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1F', ['... |
C=C(C)CCC(O)[C@]1(C)OC(=O)[C@]23CC[C@H]4C(=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@@H]31 | {
"ESOL (logS)": -11.341954000000001,
"LogP": 2.2528000000000006,
"Molecular Weight": 764.95,
"QED": 0.13321547138543782
} | C41H64O13 | ['[8*]C(O)CCC(=C)C', '[13*][C@]1(C)OC(=O)[C@]23CC[C@H]4C(=CC[C@H]5C(C)(C)[C@@H]([15*])CC[C@]45C)[C@]2(C)CC[C@H]13', '[3*]O[3*]', '[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1[15*]', '[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]1OC[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@]1(C)OC(=O)[C@]23CC[C@H]4C(=CC[C@H]5C(C)(C)[C@@H]([15*])CC[C@]45C)[C@]2(C)CC[C@H]13', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@@H](O)[C@... |
O=c1c2c(=O)n(-c3ccccc3)c(=S)n3c2n(c(=S)n1-c1ccccc1)CC3 | {
"ESOL (logS)": -5.339073800000001,
"LogP": 3.217180000000001,
"Molecular Weight": 406.49200000000013,
"QED": 0.4798870635316514
} | C20H14N4O2S2 | ['[9*]n1c(=O)c2c(=O)n([9*])c(=S)n3c2n(c1=S)CC3', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[9*]n1c(=O)c2c(=O)n([9*])c(=S)n3c2n(c1=S)CC3', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1c(=O)c2c(=O)n([9*])c(=S)n3c2n(c1=S)CC3', '[16*]c1ccccc1', ['9', '16']]] |
COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -9.789431000000004,
"LogP": 3.893620000000003,
"Molecular Weight": 437.4920000000003,
"QED": 0.4832996804477656
} | C25H27NO6 | ['[3*]OC', '[1*]C(=O)C1=C(C)N([10*])C(=O)C1=[7*]', '[8*]C[8*]', '[16*]c1ccc(C)cc1', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C1=C(C)N([10*])C(=O)C1=[7*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C1=C(C)N([10*])C(=O)C1=[7*]', '[7*]=Cc1cc([16*])c([1... |
Cc1noc2ncn(CC(=O)NCc3ccco3)c(=O)c12 | {
"ESOL (logS)": -4.4386922,
"LogP": 0.60232,
"Molecular Weight": 288.2630000000001,
"QED": 0.7537703149494654
} | C13H12N4O4 | ['[9*]n1cnc2onc(C)c2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2onc(C)c2c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NC2CC2)CCC3)s1 | {
"ESOL (logS)": -6.915426000000003,
"LogP": 3.7512200000000027,
"Molecular Weight": 346.4770000000002,
"QED": 0.8856362983633403
} | C17H18N2O2S2 | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC2', ['6', '16']]] |
CC1CN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21 | {
"ESOL (logS)": -5.2739526,
"LogP": 2.2954,
"Molecular Weight": 338.36300000000006,
"QED": 0.9323616199128626
} | C19H18N2O4 | ['[5*]N1CC(C)c2ccccc21', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(C)c2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
COc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c(C)[n+]1CC2.O=C([O-])CS(=O)(=O)O | {
"ESOL (logS)": -7.650290600000002,
"LogP": 1.3173200000000003,
"Molecular Weight": 505.54500000000036,
"QED": 0.3885485556689988
} | C24H27NO9S | ['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1cc3cc([16*])c([16*])cc3c(C)[n+]1CC2', '[3*]OC', '[3*]OC', '[3*]OC', 'O=C([O-])CS(=O)(=O)O'] | [['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1cc3cc([16*])c([16*])cc3c(C)[n+]1CC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1cc3cc([16*])c([16*])cc3c(C)[n+]1CC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1cc3cc([16*])c([16*])cc3c(C)[n+]1CC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1cc3cc([16*])c([16*]... |
COC(=O)c1ccc(OC)c2c1OC(C)(C)C=C2 | {
"ESOL (logS)": -4.2749036,
"LogP": 2.6660000000000013,
"Molecular Weight": 248.27799999999996,
"QED": 0.7546942731740088
} | C14H16O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c2c1C=CC(C)(C)O2', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c2c1C=CC(C)(C)O2', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c2c1C=CC(C)(C)O2', ['6', '16']]] |
CN(c1nc(-c2cc(C(N)=O)cc(C(F)(F)F)c2)nc(N2CCOCC2)n1)C1CCN(S(C)(=O)=O)CC1 | {
"ESOL (logS)": -7.8425994,
"LogP": 1.3531000000000004,
"Molecular Weight": 543.5720000000001,
"QED": 0.5728939342991055
} | C22H28F3N7O4S | ['[5*]N([5*])C', '[14*]c1nc([14*])nc([14*])n1', '[16*]c1cc([16*])cc([16*])c1', '[6*]C(N)=O', '[8*]C(F)(F)F', '[5*]N1CCOCC1', '[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O'] | [['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[6*]C(N)=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c... |
C#CCN/N=C/Cc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -5.6390086,
"LogP": 2.4565,
"Molecular Weight": 240.22799999999995,
"QED": 0.37155892733944595
} | C12H11F3N2 | ['[8*]C/C=N/NCC#C', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[8*]C/C=N/NCC#C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cn1c(SCC(=O)O)nc2c(Br)c(Br)c(Br)c(Br)c21 | {
"ESOL (logS)": -8.088688600000001,
"LogP": 4.800000000000001,
"Molecular Weight": 537.8530000000001,
"QED": 0.34721554667114635
} | C10H6Br4N2O2S | ['[14*]c1nc2c(Br)c(Br)c(Br)c(Br)c2n1C', '[11*]S[11*]', '[4*]CC(=O)O'] | [['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2c(Br)c(Br)c(Br)c(Br)c2n1C', ['11', '14']]] |
O=C(CN1CCOCC1)Nc1ccc(Cc2ccc(NC(=O)CN3CCOCC3)cc2)cc1 | {
"ESOL (logS)": -9.183685000000002,
"LogP": 1.8188000000000004,
"Molecular Weight": 452.5550000000003,
"QED": 0.6359140494572214
} | C25H32N4O4 | ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[16*]c1ccc([16... |
CCN(Cc1ccccc1)C(=O)CN1CCOC(Cn2cncn2)C1 | {
"ESOL (logS)": -7.4006602,
"LogP": 1.0275999999999994,
"Molecular Weight": 343.43100000000004,
"QED": 0.7512628147547453
} | C18H25N5O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[5*]N1CCOC([13*])C1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ... |
CC1CCCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(-c4ccccc4F)n3)cc2)C1 | {
"ESOL (logS)": -8.1940728,
"LogP": 2.538500000000001,
"Molecular Weight": 458.5190000000001,
"QED": 0.6079035201860842
} | C21H23FN6O3S | ['[5*]N1CCCC(C)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC(C)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1F', ['14', '16']]] |
COCC1(O)CCN(c2ccc(C#N)cn2)CC1(C)C | {
"ESOL (logS)": -4.358442800000001,
"LogP": 1.56708,
"Molecular Weight": 275.35200000000003,
"QED": 0.9064029695617939
} | C15H21N3O2 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC([15*])(O)C(C)(C)C1', '[14*]c1ccc(C#N)cn1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCC([15*])(O)C(C)(C)C1', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])(O)C(C)(C)C1', ['8', '15']]] |
OCCn1nc(-c2c[nH]c3ccccc23)nc1-c1cc(C2CC2)n[nH]1 | {
"ESOL (logS)": -6.7774806000000005,
"LogP": 2.6861999999999995,
"Molecular Weight": 334.3830000000001,
"QED": 0.5227430828304261
} | C18H18N6O | ['[8*]CCO', '[9*]n1nc([14*])nc1[14*]', '[16*]c1c[nH]c2ccccc12', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1'] | [['[8*]CCO', '[9*]n1nc([14*])nc1[14*]', ['8', '9']], ['[9*]n1nc([14*])nc1[14*]', '[14*]c1cc([14*])[nH]n1', ['14', '14']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', ['14', '15']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1c[nH]c2ccccc12', ['14', '16']]] |
COc1ccc(O)c(C(=O)N2CCC(OC)CC2)c1 | {
"ESOL (logS)": -4.415549799999999,
"LogP": 1.6518,
"Molecular Weight": 265.3089999999999,
"QED": 0.9024971756421264
} | C14H19NO4 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']]] |
CCOc1ccccc1-c1nc(CN(C)C2CCCCC2)co1 | {
"ESOL (logS)": -8.803483800000002,
"LogP": 4.504800000000004,
"Molecular Weight": 314.42900000000003,
"QED": 0.7863701123370317
} | C19H26N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[5*]N([5*])C', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Clc1ccccc1Cn1nnc2c(N3CCOCC3)nc(C3CC3)nc21 | {
"ESOL (logS)": -6.298542800000002,
"LogP": 2.6370000000000005,
"Molecular Weight": 370.84400000000016,
"QED": 0.7028485320288975
} | C18H19ClN6O | ['[16*]c1ccccc1Cl', '[8*]C[8*]', '[9*]n1nnc2c([14*])nc([14*])nc21', '[5*]N1CCOCC1', '[15*]C1CC1'] | [['[5*]N1CCOCC1', '[9*]n1nnc2c([14*])nc([14*])nc21', ['5', '14']], ['[8*]C[8*]', '[9*]n1nnc2c([14*])nc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[9*]n1nnc2c([14*])nc([14*])nc21', '[15*]C1CC1', ['14', '15']]] |
Cc1cc(=O)[nH]c(SCC(=O)NCCc2ccccc2)n1 | {
"ESOL (logS)": -6.728470999999999,
"LogP": 1.5293199999999998,
"Molecular Weight": 303.387,
"QED": 0.6267090626962971
} | C15H17N3O2S | ['[14*]c1nc(C)cc(=O)[nH]1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cc(=O)[nH]1', ['11', '14']]] |
CCn1cc(Cl)c(C(=O)N2CCc3[nH]c4ccnn4c(=O)c3C2)n1 | {
"ESOL (logS)": -3.6952906000000008,
"LogP": 1.0908999999999998,
"Molecular Weight": 346.77800000000013,
"QED": 0.7519998402088139
} | C15H15ClN6O2 | ['[8*]CC', '[9*]n1cc(Cl)c([14*])n1', '[1*]C([6*])=O', '[5*]N1CCc2[nH]c3ccnn3c(=O)c2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2[nH]c3ccnn3c(=O)c2C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc(Cl)c([14*])n1', ['6', '14']], ['[8*]CC', '[9*]n1cc(Cl)c([14*])n1', ['8', '9']]] |
Cc1cc2nc(COC(=O)CNC(=O)c3ccccc3)cc(=O)n2o1 | {
"ESOL (logS)": -5.8017482000000005,
"LogP": 1.06912,
"Molecular Weight": 341.3230000000001,
"QED": 0.6964340307253329
} | C17H15N3O5 | ['[14*]c1cc(=O)n2oc(C)cc2n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)n2oc(C)cc2n1', ['8', '14']]] |
CCOC(=O)C1=CN(c2ccccc2)C=C(C(=O)OCC)C1c1ccc(Cl)cc1 | {
"ESOL (logS)": -9.551501000000004,
"LogP": 4.837800000000005,
"Molecular Weight": 411.8850000000002,
"QED": 0.6365452780138557
} | C23H22ClNO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1[15*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1[15*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C1=CN([5*])C=... |
Cc1cccc(-c2nnc(-c3ccc(C(=O)N(C)C)cc3)o2)c1 | {
"ESOL (logS)": -5.852295200000001,
"LogP": 3.413820000000002,
"Molecular Weight": 307.353,
"QED": 0.7437126864812439
} | C18H17N3O2 | ['[16*]c1cccc(C)c1', '[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc(C)c1', ['14', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1oncc1C(=O)Nc1cnn(C2CCOCC2)c1 | {
"ESOL (logS)": -4.4345268,
"LogP": 1.78332,
"Molecular Weight": 276.296,
"QED": 0.9236450197179095
} | C13H16N4O3 | ['[16*]c1cnoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnoc1C', ['6', '16']], ['[9*]n1cc([16*])cn1', '[15*]C1CCOCC1', ['9', '15']]] |
COC(=O)CC1CCC(=O)C1=CC(OC)OC | {
"ESOL (logS)": -5.3886372,
"LogP": 1.0738999999999999,
"Molecular Weight": 242.271,
"QED": 0.40981718090772573
} | C12H18O5 | ['[3*]OC', '[1*]C(=O)C[8*]', '[7*]=C1C(=O)CCC1[15*]', '[4*]C([4*])C=[7*]', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[4*]C([4*])C=[7*]', ['3', '4']], ['[3*]OC', '[4*]C([4*])C=[7*]', ['3', '4']], ['[7*]=C1C(=O)CCC1[15*]', '[4*]C([4*])C=[7*]', ['7', '7']], ['[1*]C(=O)C[8*]', '[7*]=C1C(=O)CCC1[15*]', ['8', '15']]] |
CCCNS(=O)(=O)c1ccc(C(=O)CC)cc1 | {
"ESOL (logS)": -6.838689799999999,
"LogP": 1.9676000000000002,
"Molecular Weight": 255.33899999999997,
"QED": 0.7903638908003439
} | C12H17NO3S | ['[4*]CCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[6*]C(=O)CC'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(=O)CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
CC(C)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1 | {
"ESOL (logS)": -6.275738600000001,
"LogP": 4.247200000000003,
"Molecular Weight": 280.32300000000004,
"QED": 0.7197537478153053
} | C18H16O3 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1cc(=O)c2ccc([16*])cc2o1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2ccc([16*])cc2o1', ['3', '16']], ['[14*]c1cc(=O)c2ccc([16*])cc2o1', '[16*]c1ccccc1', ['14', '16']]] |
NC(=O)c1cccc(CNC(=O)c2cccc3cn[nH]c23)c1 | {
"ESOL (logS)": -5.2315808,
"LogP": 1.5917999999999999,
"Molecular Weight": 294.31399999999996,
"QED": 0.6807424392066156
} | C16H14N4O2 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4nnc(SCc5ccc(Cl)cc5)s4)c3nc12 | {
"ESOL (logS)": -7.701249600000002,
"LogP": 3.975900000000002,
"Molecular Weight": 492.97300000000024,
"QED": 0.27573312749267237
} | C22H13ClN6O2S2 | ['[9*]n1c(=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[9*]n1c(=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21', '[14*]c1nnc([14*])s1', ['9', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CCOC(=O)C/C=C/C1=CO[C@]23CCC1[C@@]2(C)CC[C@H]1[C@H]3CC[C@@H]2C[C@@H](OC(C)=O)CC[C@]12C | {
"ESOL (logS)": -9.985583000000005,
"LogP": 6.123100000000007,
"Molecular Weight": 470.6500000000004,
"QED": 0.4528619049727783
} | C29H42O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC=[7*]', '[7*]=CC1=CO[C@]23CCC1[C@@]2(C)CC[C@H]1[C@H]3CC[C@@H]2C[C@@H]([15*])CC[C@@]21C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)CC=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=CC1=CO[C@]23CCC1[C@@]2(C)CC[C@H]1[C@H]3CC[C@@H]2C[C@@H]([15*])CC[C@@]21C', ['3', '15']], ['[1*]C(=O)CC=[7*]', '[7*]=CC1=CO[C@]23CCC1[C@@]2(C)CC[C@H]1[C@H]3CC[C@@H]2C[C@@H]([1... |
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(CN2CCCC2)C1 | {
"ESOL (logS)": -8.791083200000003,
"LogP": 3.7348000000000026,
"Molecular Weight": 531.3160000000001,
"QED": 0.5781520100221514
} | C21H21F3IN3O2 | ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1[16*]', '[5*]N[5*]', '[16*]c1ccc(I)cc1F', '[5*]N1CC([15*])(O)C1', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])(O)C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(I)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[5*]N1CC([15*])(O)C1', ['8', '15']]] |
CSc1nccn1-c1cccc(C(=O)NCCC(=O)NC(C)C)c1 | {
"ESOL (logS)": -8.1164082,
"LogP": 2.2386999999999997,
"Molecular Weight": 346.4560000000001,
"QED": 0.7540490011873754
} | C17H22N4O2S | ['[11*]SC', '[9*]n1ccnc1[14*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1cccc([16*])c1', ['9', '16']], ['[11*]SC', '[9*]n1ccnc1[14*... |
Nc1nnc(SCCOc2ccccc2F)n1C1CC1 | {
"ESOL (logS)": -7.2214030000000005,
"LogP": 2.5054000000000007,
"Molecular Weight": 294.3550000000001,
"QED": 0.6547644963325151
} | C13H15FN4OS | ['[9*]n1c([14*])nnc1N', '[11*]S[11*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1N', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1N', ['11', '14']]] |
Cn1cnnc1SCc1nnc(-c2ccc(Cl)cc2)o1 | {
"ESOL (logS)": -6.0169532,
"LogP": 2.8108000000000004,
"Molecular Weight": 307.766,
"QED": 0.6903109525186389
} | C12H10ClN5OS | ['[14*]c1nncn1C', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CN(C(=O)CNc1cccc(C(=O)NC(C)(C)C)c1)c1ccccc1 | {
"ESOL (logS)": -7.387095800000001,
"LogP": 3.2898000000000014,
"Molecular Weight": 339.439,
"QED": 0.878592918666133
} | C20H25N3O2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1... |
COc1ccc(CN(C)C(=O)NC(C)c2ccc(C#N)cc2)cc1O | {
"ESOL (logS)": -7.248549400000002,
"LogP": 3.1750800000000017,
"Molecular Weight": 339.3950000000001,
"QED": 0.8759254434262359
} | C19H21N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1ccc(C#N)cc... |
CC(C)n1c(-c2ccc(F)cc2)ccc(C#N)c1=O | {
"ESOL (logS)": -4.668333400000001,
"LogP": 3.106980000000002,
"Molecular Weight": 256.28,
"QED": 0.8283566613846102
} | C15H13FN2O | ['[8*]C(C)C', '[9*]n1c([14*])ccc(C#N)c1=O', '[16*]c1ccc(F)cc1'] | [['[8*]C(C)C', '[9*]n1c([14*])ccc(C#N)c1=O', ['8', '9']], ['[9*]n1c([14*])ccc(C#N)c1=O', '[16*]c1ccc(F)cc1', ['14', '16']]] |
N#Cc1c(Cl)nc2c(c1C#N)CCCC2 | {
"ESOL (logS)": -2.4764966,
"LogP": 2.3571600000000004,
"Molecular Weight": 217.65899999999993,
"QED": 0.6270703370251727
} | C11H8ClN3 | ['N#Cc1c(Cl)nc2c(c1C#N)CCCC2'] | [] |
CC1Cc2cc(C(O)CN3CCOCC3)ccc2N1S(C)(=O)=O | {
"ESOL (logS)": -4.995323,
"LogP": 0.7628000000000001,
"Molecular Weight": 340.445,
"QED": 0.876385490080788
} | C16H24N2O4S | ['[5*]N1c2ccc([16*])cc2CC1C', '[4*]CC([8*])O', '[5*]N1CCOCC1', '[12*]S(C)(=O)=O'] | [['[4*]CC([8*])O', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1c2ccc([16*])cc2CC1C', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]CC([8*])O', '[5*]N1c2ccc([16*])cc2CC1C', ['8', '16']]] |
COc1ccc(CNC(=O)CC2C=CCC2)c(OC)c1OC | {
"ESOL (logS)": -8.2748058,
"LogP": 2.6849000000000007,
"Molecular Weight": 305.374,
"QED": 0.7869553251873779
} | C17H23NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1C=CCC1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', ['8', '15']], [... |
C=CCn1c(N)c(C(=O)Nc2ccccc2OC)sc1=S | {
"ESOL (logS)": -7.089007100000002,
"LogP": 3.3081900000000015,
"Molecular Weight": 321.427,
"QED": 0.6546462772297544
} | C14H15N3O2S2 | ['[8*]CC=C', '[9*]n1c(N)c([14*])sc1=S', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(N)c([14*])sc1=S', ['6', '14']], ['[8*]CC=C', '[9*]n1c(N)c([14*])sc1=S', ['8', '9']]] |
Cc1cc(NC(=O)NCCCOCC(C)C)c2ncccc2c1 | {
"ESOL (logS)": -8.993860000000002,
"LogP": 3.727420000000002,
"Molecular Weight": 315.417,
"QED": 0.7653108283849496
} | C18H25N3O2 | ['[16*]c1cc(C)cc2cccnc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']]] |
Nc1ccccc1SCC(=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.5866942,
"LogP": 3.6530000000000014,
"Molecular Weight": 292.791,
"QED": 0.6678597257261356
} | C14H13ClN2OS | ['[16*]c1ccccc1N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccccc1N', ['11', '16']]] |
CCc1nc(COc2ccccc2OC)sc1C(C)(C)O | {
"ESOL (logS)": -8.007888000000001,
"LogP": 3.5205000000000033,
"Molecular Weight": 307.4150000000001,
"QED": 0.8868932039633357
} | C16H21NO3S | ['[8*]CC', '[14*]c1nc([14*])c([14*])s1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[8*]C(C)(C)O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CC', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[8*]C(C)(C)O', '[14*]c1nc([14*])c([14*])s1', ['8', '14']]] |
COc1ccc2c(c1)nc(C(F)(F)F)n2CC#N | {
"ESOL (logS)": -4.2682202,
"LogP": 2.5872800000000007,
"Molecular Weight": 255.19899999999996,
"QED": 0.8282622830031827
} | C11H8F3N3O | ['[3*]OC', '[9*]n1c([14*])nc2cc([16*])ccc21', '[8*]C(F)(F)F', '[8*]CC#N'] | [['[3*]OC', '[9*]n1c([14*])nc2cc([16*])ccc21', ['3', '16']], ['[8*]CC#N', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '14']]] |
CC(C)c1cc(CNC(=O)c2cccc(Cl)c2)on1 | {
"ESOL (logS)": -6.394463800000002,
"LogP": 3.381400000000002,
"Molecular Weight": 278.73900000000003,
"QED": 0.9326393059436465
} | C14H15ClN2O2 | ['[8*]C(C)C', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[8*]C(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']]] |
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCN2CCOC2=O)CCC3)cc1 | {
"ESOL (logS)": -16.9673528,
"LogP": 4.269500000000003,
"Molecular Weight": 644.769,
"QED": 0.2432610531966981
} | C36H44N4O7 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)CNC[C@@H]1[13*]', '[4*]C[8*]', '[3*]O[3*]', '[5*]N1CCCc2ccc([16*])cc21', '[4*]CC[8*]', '[10*]N1CCOC1=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[5*]N1CCCc2ccc([16*])cc21', ['3', '16']],... |
Cc1ccc(C)c(N2CCN(Cc3ccc(F)cc3Cl)C(=O)C2=O)n1 | {
"ESOL (logS)": -5.910979000000001,
"LogP": 2.866340000000001,
"Molecular Weight": 361.80400000000014,
"QED": 0.7898313573359692
} | C18H17ClFN3O2 | ['[14*]c1nc(C)ccc1C', '[10*]N1CCN([10*])C(=O)C1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1Cl'] | [['[8*]C[8*]', '[10*]N1CCN([10*])C(=O)C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1Cl', ['8', '16']], ['[10*]N1CCN([10*])C(=O)C1=O', '[14*]c1nc(C)ccc1C', ['10', '14']]] |
Cc1ccc2c(C)c(C(=O)N3CCNC(=O)C3(C)C)oc2c1C | {
"ESOL (logS)": -3.9716428000000015,
"LogP": 2.708660000000001,
"Molecular Weight": 314.3850000000001,
"QED": 0.8800738013697983
} | C18H22N2O3 | ['[14*]c1oc2c(C)c(C)ccc2c1C', '[1*]C([6*])=O', '[5*]N1CCNC(=O)C1(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1(C)C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1oc2c(C)c(C)ccc2c1C', ['6', '14']]] |
Cn1cc2c(nc(NCCCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1 | {
"ESOL (logS)": -8.754496200000002,
"LogP": 2.987800000000001,
"Molecular Weight": 426.4810000000001,
"QED": 0.43225212317661665
} | C20H26N8O3 | ['[14*]c1nc2c3cn(C)nc3nc([14*])n2n1', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c3cn(C)nc3nc([14*])n2n1', ['5', '14']], ['[14*]c1nc2c3cn(C)nc3nc([14*])n2n1',... |
CCOc1cccc(NC(=O)Cc2ccc(OC)c(F)c2)c1 | {
"ESOL (logS)": -8.0476106,
"LogP": 3.414200000000002,
"Molecular Weight": 303.33299999999997,
"QED": 0.889283876945622
} | C17H18FNO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c(F)c1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
CC(=O)c1csc(NC(=O)c2cn(C)nc2-c2cccs2)n1 | {
"ESOL (logS)": -6.2607420000000005,
"LogP": 3.0600000000000014,
"Molecular Weight": 332.41,
"QED": 0.7449901657948484
} | C14H12N4O2S2 | ['[6*]C(C)=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[6*]C(C)=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[14*]c1nn(C)cc1[16*]', '[14*]c1cccs1', ['14', '14']]] |
COC(=O)c1nc2cc(Br)ccc2[nH]1 | {
"ESOL (logS)": -3.2280002000000003,
"LogP": 2.1119999999999997,
"Molecular Weight": 255.07100000000003,
"QED": 0.793735979424689
} | C9H7BrN2O2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc2cc(Br)ccc2[nH]1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1nc2cc(Br)ccc2[nH]1', ['6', '14']]] |
Cc1nc2sccc2c(=O)n1NC(=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -4.5207702,
"LogP": 2.681120000000001,
"Molecular Weight": 318.333,
"QED": 0.762529568094717
} | C14H11FN4O2S | ['[1*]C(=O)Nn1c(C)nc2sccc2c1=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)Nn1c(C)nc2sccc2c1=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
COc1ccc(CCCOc2cc(CCn3ccnc3)ccc2OC)cc1 | {
"ESOL (logS)": -11.799456200000003,
"LogP": 4.154600000000004,
"Molecular Weight": 366.46100000000007,
"QED": 0.5056927018074789
} | C22H26N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CCC[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC[8*]', '[9*]n1ccnc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]CCC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC[8*]', '... |
CCCCN1C(=O)C(CCCC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 | {
"ESOL (logS)": -15.249217600000005,
"LogP": 6.691200000000007,
"Molecular Weight": 545.7680000000001,
"QED": 0.3416963662408763
} | C34H47N3O3 | ['[8*]CCCC', '[5*]N1CCC2(CC1)C(=O)NC([13*])C(=O)N2[10*]', '[8*]CCC[8*]', '[15*]C1CCCCC1', '[4*]C[8*]', '[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']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)C(=O)NC([13*])C(=O)N2[10*]', ['4', '5']], ['[8*]CCCC', '[5*]N1CCC2(CC1)C(=O)NC([13*])C(=O)N2[10*]', ['8', '10']], ['[8*]CCC[8*]', '[5*]N1CCC2(CC1)C(=O)NC([13*])C(=O)N2[10*]', ['8', '13']], ['[... |
COC(=O)c1cccc(C2CC(=O)Nc3c2cnn3-c2ccccc2)n1 | {
"ESOL (logS)": -5.3504844,
"LogP": 2.5280000000000005,
"Molecular Weight": 348.362,
"QED": 0.7352176874149305
} | C19H16N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1ncc2c1NC(=O)CC2c1cccc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1ncc2c1NC(=O)CC2c1cccc([14*])n1', ['6', '14']], ['[9*]n1ncc2c1NC(=O)CC2c1cccc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCCC4)cc1 | {
"ESOL (logS)": -7.719600400000004,
"LogP": 3.511300000000002,
"Molecular Weight": 402.4970000000003,
"QED": 0.519528951344027
} | C19H18N2O4S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCCC3', '[11*]S[11*]', '[4*]CC(=O)O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nc2sc3c(c2c1=O)CCCC3', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCCC3', ['11', '14']]] |
CCS(=O)(=O)N1CCc2c(ccc(C)c2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1 | {
"ESOL (logS)": -8.664967000000003,
"LogP": 4.041920000000003,
"Molecular Weight": 458.47700000000015,
"QED": 0.6881104972821642
} | C21H22F4N2O3S | ['[12*]S(=O)(=O)CC', '[5*]N1CCc2c(ccc(C)c2[16*])C1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c(F)c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCc2c(ccc(C)c2[16*])C1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCc2c(ccc(C)c2[16*])C1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
CCOc1ccc(NC(=O)NC(=O)N(C(C)C)S(C)(=O)=O)cc1 | {
"ESOL (logS)": -6.465095,
"LogP": 1.9968,
"Molecular Weight": 343.4050000000001,
"QED": 0.8505620829019352
} | C14H21N3O5S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C(C)C', '[12*]S(C)(=O)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['... |
Cc1ccc(OCC(=O)NCc2ncc(-c3ccccc3)o2)cc1 | {
"ESOL (logS)": -8.056145400000002,
"LogP": 3.345220000000002,
"Molecular Weight": 322.36400000000003,
"QED": 0.7557345553342757
} | C19H18N2O3 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])o1', '[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*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
COC(=O)C1(C(=O)OC)c2ncccc2N(S(=O)(=O)c2ccc(C)cc2)C1CC(=O)c1ccccc1 | {
"ESOL (logS)": -9.424344000000001,
"LogP": 2.82432,
"Molecular Weight": 508.5520000000003,
"QED": 0.27148269358661364
} | C26H24N2O7S | ['[3*]OC', '[1*]C(=O)C1(C([1*])=O)c2ncccc2N([5*])C1[13*]', '[3*]OC', '[12*]S(=O)(=O)c1ccc(C)cc1', '[6*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1(C([1*])=O)c2ncccc2N([5*])C1[13*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1(C([1*])=O)c2ncccc2N([5*])C1[13*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1(C([1*])=O)c2ncccc2N([5*])C1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[1*]C(=O)C1(C... |
CCOC(=O)c1cc(NC(=O)Cc2cccs2)ccc1OCC(O)CNC(C)(C)C | {
"ESOL (logS)": -11.311553600000002,
"LogP": 3.2338000000000013,
"Molecular Weight": 434.5580000000002,
"QED": 0.4969655370220037
} | C22H30N2O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], [... |
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