smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cccnc1CNC(=O)C1CC(=O)N(C)C1c1cccnc1 | {
"ESOL (logS)": -5.5022974,
"LogP": 1.62082,
"Molecular Weight": 324.384,
"QED": 0.9271833333853094
} | C18H20N4O2 | ['[14*]c1ncccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1C([15*])CC(=O)N1C', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1C([15*])CC(=O)N1C', ['6', '15']], ['[4*]C[8*]', '[14*]c1ncccc1C', ['8', '14']], ['[13*]C1C([15*])CC(=O)N1C', '[16*]c1cccnc1', ['13', '16']]] |
COc1ccccc1Oc1ncccc1CNC(=O)Cn1cncn1 | {
"ESOL (logS)": -7.723953,
"LogP": 1.7903999999999993,
"Molecular Weight": 339.3550000000001,
"QED": 0.7055578547216232
} | C17H17N5O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8'... |
Cc1c(C(=O)Nc2ccccc2Cl)nnn1-c1ccccc1 | {
"ESOL (logS)": -5.862406600000001,
"LogP": 3.4814200000000017,
"Molecular Weight": 312.76,
"QED": 0.8051360409013354
} | C16H13ClN4O | ['[9*]n1nnc([14*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[9*]n1nnc([14*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
C[C@@H]1CN(C(=O)C2CC[NH+](Cc3ccc(-c4ccccc4)s3)CC2)C[C@@H](C)O1 | {
"ESOL (logS)": -6.806250000000002,
"LogP": 2.8458000000000014,
"Molecular Weight": 399.58000000000015,
"QED": 0.857866794277623
} | C23H31N2O2S+ | ['[5*]N1C[C@@H](C)O[C@H](C)C1', '[1*]C([6*])=O', '[5*][NH+]1CCC([15*])CC1', '[4*]C[8*]', '[14*]c1ccc([14*])s1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H](C)O[C@H](C)C1', ['1', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*][NH+]1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(NC(=O)Cn2nnn(-c3cccs3)c2=O)n(C)n1 | {
"ESOL (logS)": -4.2277756,
"LogP": 0.1711199999999995,
"Molecular Weight": 319.3500000000001,
"QED": 0.7388083888887821
} | C12H13N7O2S | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnn([9*])c1=O', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1nnn([9*])c1=O', ['8', '9']], ['[9*]n1nnn([9*])c1=O', '[14*]c1cccs1', ['9', '14']]] |
O=C1COc2c(cccc2C(=O)Nc2ccc(Cl)cc2)N1 | {
"ESOL (logS)": -4.708461400000001,
"LogP": 2.9232000000000005,
"Molecular Weight": 302.717,
"QED": 0.8960388728347485
} | C15H11ClN2O3 | ['[16*]c1cccc2c1OCC(=O)N2', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OCC(=O)N2', ['6', '16']]] |
CNC(=O)c1cccc(CCNC(=O)NCC2CC=CCC2)c1 | {
"ESOL (logS)": -7.319431399999999,
"LogP": 2.2441999999999993,
"Molecular Weight": 315.41700000000003,
"QED": 0.7046909450476757
} | C18H25N3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC=CCC1', ['8', '15']], ['[4*]C... |
CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(O[C@@H](C)C(=O)N4CCN(c5nc6ccc(Cl)cc6s5)CC4)cc3)cc21 | {
"ESOL (logS)": -10.949478200000001,
"LogP": 4.484500000000003,
"Molecular Weight": 607.1360000000001,
"QED": 0.29279699614289606
} | C30H31ClN6O4S | ['[8*]CCC', '[9*]n1c(=O)n(C)c(=O)c2[nH]c([14*])cc21', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCN([5*])CC1', '[14*]c1nc2ccc(Cl)cc2s1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccc(Cl)cc2s1', ['5', '14']], ['[8*]CCC', '[9*]n1c(=O)n(C)c(=O)c2[nH]c([14*])cc21', ['8', '9']], ['[9*]n1c(=O)n(C)c(=O)... |
CC(=O)NC(C(=O)NCc1ncc(-c2ccccc2)o1)C(C)C | {
"ESOL (logS)": -7.1739676,
"LogP": 2.1185,
"Molecular Weight": 315.37300000000005,
"QED": 0.8549327802758993
} | C17H21N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[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']]] |
CN(CCc1ccccn1)C(=O)COc1ccc2c(c1)CCC(=O)N2 | {
"ESOL (logS)": -7.343355,
"LogP": 2.0462,
"Molecular Weight": 339.39500000000004,
"QED": 0.8742199409892283
} | C19H21N3O3 | ['[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1ccccn1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CN(c1cc2ncc(=O)[nH]c2cc1NC(=O)Nc1ccccc1)C1CCCCC1 | {
"ESOL (logS)": -7.496825000000003,
"LogP": 4.336000000000003,
"Molecular Weight": 391.47500000000025,
"QED": 0.617182478857435
} | C22H25N5O2 | ['[5*]N([5*])C', '[16*]c1cc2ncc(=O)[nH]c2cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N([5*])C', '[16*]c1cc2ncc(=O)[nH]c2cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc2ncc(=O)[nH]c2cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']]] |
CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc(OC)cc2)C1=O | {
"ESOL (logS)": -14.647573200000004,
"LogP": 5.641780000000004,
"Molecular Weight": 478.5890000000002,
"QED": 0.29419043724340166
} | C28H34N2O5 | ['[15*]C1C(C#N)=C(N)OC2=C1C(=O)C(O)=C(CCCCCCCCCCC)C2=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[15*]C1C(C#N)=C(N)OC2=C1C(=O)C(O)=C(CCCCCCCCCCC)C2=O', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CC(C)CC(C)N(C)S(=O)(=O)c1ccccc1F | {
"ESOL (logS)": -6.917816600000001,
"LogP": 2.8808000000000016,
"Molecular Weight": 273.373,
"QED": 0.8269454888798135
} | C13H20FNO2S | ['[4*]C(C)CC(C)C', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1F'] | [['[4*]C(C)CC(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']]] |
Cc1nc[nH]c1CN1CCC(C2CCN(CCc3ccccc3)C2)CC1 | {
"ESOL (logS)": -8.403334800000001,
"LogP": 3.4947200000000027,
"Molecular Weight": 352.52600000000007,
"QED": 0.8641860697244212
} | C22H32N4 | ['[14*]c1[nH]cnc1C', '[4*]C[8*]', '[5*]N1CCC(C2CCN([5*])C2)CC1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCC(C2CCN([5*])C2)CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCC(C2CCN([5*])C2)CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1[nH]cnc1C', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CCc1ccncc1)Nc1nc(-c2cccc3ccccc23)n[nH]1 | {
"ESOL (logS)": -7.535474000000001,
"LogP": 3.5912000000000006,
"Molecular Weight": 343.39000000000004,
"QED": 0.5799022677314989
} | C20H17N5O | ['[1*]C(=O)CC[8*]', '[16*]c1ccncc1', '[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccncc1', ['8', '16']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1cccc2ccccc12', ['14', '16']]] |
O=C(O)c1cn(CCO)c2ccc(/C=C/c3ccccc3)cc2c1=O | {
"ESOL (logS)": -7.026537800000002,
"LogP": 2.862400000000001,
"Molecular Weight": 335.3590000000001,
"QED": 0.7027976534500383
} | C20H17NO4 | ['[6*]C(=O)O', '[7*]=Cc1ccc2c(c1)c(=O)c([16*])cn2[9*]', '[8*]CCO', '[7*]=Cc1ccccc1'] | [['[6*]C(=O)O', '[7*]=Cc1ccc2c(c1)c(=O)c([16*])cn2[9*]', ['6', '16']], ['[7*]=Cc1ccc2c(c1)c(=O)c([16*])cn2[9*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*]CCO', '[7*]=Cc1ccc2c(c1)c(=O)c([16*])cn2[9*]', ['8', '9']]] |
CN(Cc1ccccc1)C(=O)NCc1noc2ccccc12 | {
"ESOL (logS)": -6.363842400000001,
"LogP": 3.1694000000000013,
"Molecular Weight": 295.342,
"QED": 0.8039760488413443
} | C17H17N3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc2ccccc12', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(CNC(=O)Nc2ccc(C(F)(F)F)cc2)c(C)o1 | {
"ESOL (logS)": -6.401476400000002,
"LogP": 4.236940000000002,
"Molecular Weight": 312.29100000000005,
"QED": 0.8905225572085
} | C15H15F3N2O2 | ['[16*]c1cc(C)oc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc(C)oc1C', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN1CCC(N2CCN(C)c3ccccc3C2)C1=O | {
"ESOL (logS)": -2.7265216,
"LogP": 1.1690999999999998,
"Molecular Weight": 259.353,
"QED": 0.7572641234468781
} | C15H21N3O | ['[15*]C1CCN(C)C1=O', '[5*]N1CCN(C)c2ccccc2C1'] | [['[5*]N1CCN(C)c2ccccc2C1', '[15*]C1CCN(C)C1=O', ['5', '15']]] |
CC(CN1CCOCC1)OC(=O)c1cccn1C(C)C | {
"ESOL (logS)": -6.1745766,
"LogP": 1.9464999999999995,
"Molecular Weight": 280.36800000000005,
"QED": 0.7732667090449388
} | C15H24N2O3 | ['[4*]CC([4*])C', '[5*]N1CCOCC1', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cccc1[14*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[8*]C(C)C', '[9*]n1cccc1[14*]', ['8', '9']]] |
CC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O | {
"ESOL (logS)": -11.8033316,
"LogP": 1.4166000000000003,
"Molecular Weight": 438.5280000000003,
"QED": 0.3970184052722845
} | C24H30N4O4 | ['[1*]C(=O)[C@@H]([4*])CC', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](CCC(N)=O)C(N)=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CCC(N)=O)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '... |
O=C(NCCCO)Nc1ccc(Br)cc1 | {
"ESOL (logS)": -5.393796,
"LogP": 1.9529999999999998,
"Molecular Weight": 273.13,
"QED": 0.7341829798888355
} | C10H13BrN2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCO', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']]] |
COc1cc(S(=O)(=O)N2CCN=C2C)ccc1Cl | {
"ESOL (logS)": -4.7022062,
"LogP": 1.7713,
"Molecular Weight": 288.756,
"QED": 0.8515811078104847
} | C11H13ClN2O3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[5*]N1CCN=C1C'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['3', '16']], ['[5*]N1CCN=C1C', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']]] |
CO[C@H]1[C@@H]([C@@H]2CC(=O)N(c3ccc(C#N)cc3)C(=O)N2Cc2ccccc2O)O[C@@H]2OC(C)(C)O[C@H]12 | {
"ESOL (logS)": -7.821950600000004,
"LogP": 2.8827800000000012,
"Molecular Weight": 493.5160000000003,
"QED": 0.6749493085916561
} | C26H27N3O7 | ['[3*]OC', '[10*]N1C(=O)C[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2[15*])N([10*])C1=O', '[16*]c1ccc(C#N)cc1', '[8*]C[8*]', '[16*]c1ccccc1O'] | [['[3*]OC', '[10*]N1C(=O)C[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2[15*])N([10*])C1=O', ['3', '15']], ['[8*]C[8*]', '[10*]N1C(=O)C[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2[15*])N([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1O', ['8', '16']], ['[10*]N1C(=O)C[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2[15*])... |
Cc1ccc(C(=O)Nc2ccccc2N(C)C)cc1 | {
"ESOL (logS)": -5.526256200000001,
"LogP": 3.313320000000002,
"Molecular Weight": 254.33300000000003,
"QED": 0.9109810933260867
} | C16H18N2O | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N(C)C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | {
"ESOL (logS)": -14.245005999999991,
"LogP": -2.93590000000001,
"Molecular Weight": 978.1649999999996,
"QED": 0.07394322274810113
} | C42H63N11O12S2 | ['[8*][C@@H](C)CC', '[13*][C@@H]1CSSCCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[4*]CC(N)=O', '[8*]CC(N)=O', '[8*]CCC(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1CSSCCC(=O)N[C@@H]([13*])C(=O)N[C@... |
Cc1noc(C)c1CN1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1 | {
"ESOL (logS)": -5.964952800000001,
"LogP": 2.591640000000001,
"Molecular Weight": 300.35800000000006,
"QED": 0.9397881810712714
} | C17H20N2O3 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[6*]C(=O)O', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[16*]c1ccccc1', ['15', '16']]] |
COP(=O)(OC)C(OC(=O)COc1cccc(C(F)(F)F)c1)c1ccco1 | {
"ESOL (logS)": -10.604456000000003,
"LogP": 4.405100000000003,
"Molecular Weight": 408.26500000000004,
"QED": 0.4727110626579011
} | C16H16F3O7P | ['[4*]C([8*])P(=O)(OC)OC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])P(=O)(OC)OC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])P(=O)(OC)OC', '[14*]c1ccco1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(C)c(OCC(=O)c2ccc3c(c2)N([C@@H](C)C(=O)N2CCCC2)C(=O)CO3)c1 | {
"ESOL (logS)": -8.736256800000003,
"LogP": 3.301440000000002,
"Molecular Weight": 436.5080000000004,
"QED": 0.6497439950928058
} | C25H28N2O5 | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[4*]CC([6*])=O', '[1*]C(=O)[C@H](C)N1C(=O)COc2ccc([16*])cc21', '[5*]N1CCCC1'] | [['[1*]C(=O)[C@H](C)N1C(=O)COc2ccc([16*])cc21', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[4*]CC([6*])=O', '[1*]C(=O)[C@H](C)N1C(=O)COc2ccc([16*])cc21', ['6', '16']]] |
COC1CCN(C(=O)C(=O)Nc2ccc3nc(C)oc3c2)CC1 | {
"ESOL (logS)": -3.970174600000001,
"LogP": 1.7121199999999999,
"Molecular Weight": 317.34500000000014,
"QED": 0.852451615537257
} | C16H19N3O4 | ['[3*]OC', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1'] | [['[1*]C(=O)C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1', ['5', '16']]] |
COC(=O)c1c(-c2cc(Cl)cc(C)c2OC)noc1N | {
"ESOL (logS)": -5.1265186,
"LogP": 2.6808199999999998,
"Molecular Weight": 296.71000000000004,
"QED": 0.8761587420360247
} | C13H13ClN2O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1noc(N)c1[16*]', '[16*]c1cc(Cl)cc(C)c1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cc(Cl)cc(C)c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1noc(N)c1[16*]', ['6', '16']], ['[14*]c1noc(N)c1[16*]', '[16*]c1cc(Cl)cc(C)c1[16*]', ['14', '16']]] |
Cc1cnc(Nc2cnn(C)c2)nc1-c1c[nH]c2ccccc12 | {
"ESOL (logS)": -5.633578,
"LogP": 3.410420000000001,
"Molecular Weight": 304.357,
"QED": 0.6082156083476304
} | C17H16N6 | ['[14*]c1ncc(C)c([14*])n1', '[5*]N[5*]', '[16*]c1cnn(C)c1', '[16*]c1c[nH]c2ccccc12'] | [['[5*]N[5*]', '[14*]c1ncc(C)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[14*]c1ncc(C)c([14*])n1', '[16*]c1c[nH]c2ccccc12', ['14', '16']]] |
CN(Cc1ccccc1)C(=O)CCc1ccc(N2CCCC2)c(N)c1 | {
"ESOL (logS)": -8.288221400000001,
"LogP": 3.4602000000000013,
"Molecular Weight": 337.4670000000001,
"QED": 0.8213859276199703
} | C21H27N3O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c(N)c1', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCCC1', '[16*]c1ccc([16*])c(N)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c(N)c1', ['8', '16']]] |
CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1C(=O)NCc1cocn1 | {
"ESOL (logS)": -9.374851800000005,
"LogP": 4.725180000000005,
"Molecular Weight": 535.4820000000003,
"QED": 0.5048211980893881
} | C27H20F3N5O4 | ['[10*]N1C(=O)N(C)C([13*])C2=C1CCC2=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccc(C#N)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cocn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1cocn1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1C(=O)N(C)C([13*])C2=C1CCC2=O', '[16*]c1cccc([16*])c1', ['10', '16']]... |
CCCC(CNc1ccc(OC(F)(F)F)cc1)NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1 | {
"ESOL (logS)": -14.753318600000004,
"LogP": 5.117500000000005,
"Molecular Weight": 527.6280000000004,
"QED": 0.39466258807527665
} | C27H40F3N3O4 | ['[4*]CC([4*])CCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[5*]N[5*]', '[1*]C(=O)CC(C[8*])C([1*])=O', '[5*]N1CCOCC1', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC(C[8*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(C[8*])C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([4*])CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ... |
CC(C)Cc1cc(Br)c2oc(N)nc2c1 | {
"ESOL (logS)": -4.8484104000000015,
"LogP": 3.3710000000000013,
"Molecular Weight": 269.142,
"QED": 0.9088290401427398
} | C11H13BrN2O | ['[8*]CC(C)C', '[16*]c1cc(Br)c2oc(N)nc2c1'] | [['[8*]CC(C)C', '[16*]c1cc(Br)c2oc(N)nc2c1', ['8', '16']]] |
Cc1cccc(Cl)c1NC(=O)Cn1c(=O)n(C)c2ccccc21 | {
"ESOL (logS)": -5.627207000000001,
"LogP": 2.940520000000001,
"Molecular Weight": 329.78700000000003,
"QED": 0.8028909814058943
} | C17H16ClN3O2 | ['[16*]c1c(C)cccc1Cl', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c2ccccc21', ['8', '9']]] |
O=C(O)c1cc(Cn2c(C(=O)O)c(CCS)c3ccccc32)ccc1Br | {
"ESOL (logS)": -9.2328322,
"LogP": 4.320800000000002,
"Molecular Weight": 434.31100000000004,
"QED": 0.5052362189711361
} | C19H16BrNO4S | ['[6*]C(=O)O', '[16*]c1ccc(Br)c([16*])c1', '[8*]C[8*]', '[9*]n1c([14*])c([16*])c2ccccc21', '[6*]C(=O)O', '[8*]CCS'] | [['[6*]C(=O)O', '[9*]n1c([14*])c([16*])c2ccccc21', ['6', '14']], ['[6*]C(=O)O', '[16*]c1ccc(Br)c([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])c([16*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Br)c([16*])c1', ['8', '16']], ['[8*]CCS', '[9*]n1c([14*])c([16*])c2ccccc21', ['8', '16']]] |
O=C(Nc1ccc(F)cc1)C1(c2ccccc2)CCOCC1 | {
"ESOL (logS)": -5.930877000000002,
"LogP": 3.5126000000000026,
"Molecular Weight": 299.3450000000001,
"QED": 0.9415480111400736
} | C18H18FNO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[15*]C1([15*])CCOCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccccc1', ['15', '16']]] |
CCOC(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(C3CCOCC3)C2)CC1 | {
"ESOL (logS)": -4.119395800000002,
"LogP": 0.31460000000000155,
"Molecular Weight": 353.41900000000027,
"QED": 0.7298100397413843
} | C17H27N3O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[10*]N1C[C@H]([15*])CC1=O', '[15*]C1CCOCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[10*]N1C[C@H]([15*])CC1=O', ['6', '15']], ['[10*]N1C[C@H]([15*])CC1=O', '[15*]C1CCOCC1', ['10', '15']]] |
CN(C)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1 | {
"ESOL (logS)": -8.99279,
"LogP": 2.5011,
"Molecular Weight": 352.435,
"QED": 0.5495030252972923
} | C17H28N4O4 | ['[5*]N(C)C', '[1*]C([6*])=O', '[14*]c1noc([14*])n1', '[8*]CCC[C@@H]([8*])CC(=O)NO', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[8*]CCC[C@@H]([8*])CC(=O)NO', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CCC[C@@H]([8*])CC(=O)NO', '[15*]C1CCCCC1', ['8', '15']]] |
O=C(Cn1c(-c2ccccc2)cc2cccnc21)NCc1ccccn1 | {
"ESOL (logS)": -7.484153400000002,
"LogP": 3.4147000000000016,
"Molecular Weight": 342.4020000000001,
"QED": 0.604496225812913
} | C21H18N4O | ['[1*]C(=O)C[8*]', '[9*]n1c([14*])cc2cccnc21', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])cc2cccnc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[9*]n1c([14*])cc2cccnc21', '[16*]c1ccccc1', ['14', '16']]] |
CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(N)cc23)C1(C)C | {
"ESOL (logS)": -7.512312800000003,
"LogP": 4.515000000000003,
"Molecular Weight": 354.4940000000001,
"QED": 0.6488121746955379
} | C22H30N2O2 | ['[15*]C1C(C)(C)C1(C)C', '[6*]C([6*])=O', '[9*]n1cc([16*])c2cc(N)ccc21', '[8*]C[8*]', '[15*]C1CCOCC1'] | [['[6*]C([6*])=O', '[15*]C1C(C)(C)C1(C)C', ['6', '15']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2cc(N)ccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c2cc(N)ccc21', ['8', '9']], ['[8*]C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(F)c(Cl)c3)nc12 | {
"ESOL (logS)": -8.676906,
"LogP": 3.744600000000002,
"Molecular Weight": 413.84000000000015,
"QED": 0.4193890963406362
} | C20H17ClFN5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccnc1', '[14*]c1nc2c([16*])ccc(O)c2[nH]1', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2c([16*])ccc(O)c2[nH]1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[14*]c1nc2c([16*])ccc(O)c2[nH]1', '[16*]c1ccc(F)c(Cl)c1', ['14', '16']]] |
CC(NC(=O)c1ccco1)C(=O)Nc1cccc(-c2nnnn2C)c1 | {
"ESOL (logS)": -5.8291996,
"LogP": 1.2270999999999996,
"Molecular Weight": 340.343,
"QED": 0.7216486063982084
} | C16H16N6O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nnnn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[14*]c1nnnn1C', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCc1cc(CC)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2CC)n1 | {
"ESOL (logS)": -4.8018134,
"LogP": 0.7640999999999996,
"Molecular Weight": 330.39200000000005,
"QED": 0.7074224348633316
} | C16H22N6O2 | ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', '[8*]CC', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[8*]CC'] | [['[8*]CC', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['9', '14']]] |
Brc1cccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)c1 | {
"ESOL (logS)": -10.222273800000004,
"LogP": 4.447400000000004,
"Molecular Weight": 440.38900000000024,
"QED": 0.5449300336587513
} | C22H26BrN5 | ['[16*]c1cccc(Br)c1', '[9*]n1nnnc1[14*]', '[4*]CCC[8*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CCC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc(Br)c1', ['14', '16']]] |
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](N)CC(=O)O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@... | {
"ESOL (logS)": -111.1573700999998,
"LogP": -9.947230000000195,
"Molecular Weight": 3959.3749999999854,
"QED": 0.009560379219051328
} | C181H257N45O54S | ['[1*]C(=O)[C@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=... | [['[1*]C(=O)[C@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC... |
CCCCC(=O)Nc1ccc2nc(NS(C)(=O)=O)sc2c1 | {
"ESOL (logS)": -7.6098672,
"LogP": 2.796500000000001,
"Molecular Weight": 327.43100000000004,
"QED": 0.8536739696711827
} | C13H17N3O3S2 | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '16']]] |
CCCCCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1 | {
"ESOL (logS)": -12.622019000000005,
"LogP": 5.042800000000005,
"Molecular Weight": 419.52500000000015,
"QED": 0.46373439702158675
} | C25H29N3O3 | ['[8*]CCCCCC', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CC([15*])C1', '[6*]C(=O)O'] | [['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CC([15*])C1', ['6', '15']], ['[8*]CCCCCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14'... |
CC(=O)Nc1ccc(OC(=O)CC2CCCCC2)cc1 | {
"ESOL (logS)": -6.4612616,
"LogP": 3.520800000000002,
"Molecular Weight": 275.3479999999999,
"QED": 0.6753498158981404
} | C16H21NO3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
COC(=O)[C@@H]1C[C@@]23C(=O)N4C[C@@H](CCC5=C2[C@@H]1CC5)[C@]3(CO)/C=C\C(=O)[C@H](C)C4 | {
"ESOL (logS)": -4.584085400000001,
"LogP": 1.8781999999999996,
"Molecular Weight": 399.4870000000002,
"QED": 0.5661994546479044
} | C23H29NO5 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@@H]1C[C@@]23C(=O)N4C[C@@H](CCC5=C2[C@@H]1CC5)[C@]3([15*])/C=C\\C(=O)[C@H](C)C4', '[8*]CO'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*][C@@H]1C[C@@]23C(=O)N4C[C@@H](CCC5=C2[C@@H]1CC5)[C@]3([15*])/C=C\\C(=O)[C@H](C)C4', ['6', '15']], ['[8*]CO', '[15*][C@@H]1C[C@@]23C(=O)N4C[C@@H](CCC5=C2[C@@H]1CC5)[C@]3([15*])/C=C\\C(=O)[C@H](C)C4', ['8', '15']]] |
Oc1ccc(/C=N/c2ccccc2O)cc1O | {
"ESOL (logS)": -3.888277000000001,
"LogP": 2.5540000000000007,
"Molecular Weight": 229.235,
"QED": 0.5469744174308051
} | C13H11NO3 | ['Oc1ccc(/C=N/c2ccccc2O)cc1O'] | [] |
CCCN(CCC)C(=O)c1c[nH]nc1-c1ccc(F)cc1 | {
"ESOL (logS)": -8.067134800000002,
"LogP": 3.4780000000000024,
"Molecular Weight": 289.35400000000004,
"QED": 0.8847564893496069
} | C16H20FN3O | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1noc(C)c1CN(C)C(=O)CCc1nc(-c2ccccc2)no1 | {
"ESOL (logS)": -7.8419378,
"LogP": 2.932640000000001,
"Molecular Weight": 340.383,
"QED": 0.6856852443664511
} | C18H20N4O3 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(N2CCCC(c3nccnc3Nc3ncccn3)C2)ncn1 | {
"ESOL (logS)": -5.936517400000001,
"LogP": 2.4926200000000005,
"Molecular Weight": 348.4140000000001,
"QED": 0.7686104227704119
} | C18H20N8 | ['[14*]c1cc(C)ncn1', '[5*]N1CCCC([15*])C1', '[14*]c1nccnc1[14*]', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[5*]N1CCCC([15*])C1', '[14*]c1cc(C)ncn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nccnc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[14*]c1nccnc1[14*]', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
Cn1c(Nc2c(Cl)ccc(CNC(=O)c3c(O)cccc3F)c2Cl)nc2cc(C(=O)NCCC(F)(F)F)c(N3CCC(C(F)(F)F)CC3)cc21 | {
"ESOL (logS)": -15.372352000000005,
"LogP": 7.8593000000000055,
"Molecular Weight": 749.515,
"QED": 0.1298517426955228
} | C32H29Cl2F7N6O3 | ['[14*]c1nc2cc([16*])c([16*])cc2n1C', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1Cl', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(O)cccc1F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(F)(F)F', '[5*]N1CCC([15*])CC1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])c([16*])cc2n1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1Cl', ['5', '16']], ['[5*]N1CCC([15*])CC1',... |
CCSc1cccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c1 | {
"ESOL (logS)": -7.466062000000001,
"LogP": 3.4544000000000015,
"Molecular Weight": 335.45000000000005,
"QED": 0.8501318815543053
} | C16H17NO3S2 | ['[4*]CC', '[11*]S[11*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1cccc([16*])c1', ['11', '16']]] |
Cc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)N(C)C | {
"ESOL (logS)": -6.855760200000002,
"LogP": 3.608620000000002,
"Molecular Weight": 319.40800000000013,
"QED": 0.7366198480639505
} | C20H21N3O | ['[16*]c1ccccc1C', '[8*]C[8*]', '[9*]n1cc([16*])cc1[14*]', '[16*]c1ccncc1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cc1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc([16*])cc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[9*]n1cc([16*])cc1[14*]', '[16*]c1ccncc1', ['16', '16']]] |
CC(C)CN(Cc1ccc(N2CCN(C3COC3)CC2)cc1)S(=O)(=O)Cc1ccccc1 | {
"ESOL (logS)": -11.020470000000003,
"LogP": 3.195400000000001,
"Molecular Weight": 457.64000000000016,
"QED": 0.5789041047088783
} | C25H35N3O3S | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[15*]C1COC1', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[15*]C1COC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8... |
Cn1c(=O)[nH]c(=O)c2c1nc(N)n2CCN1CCOCC1 | {
"ESOL (logS)": -2.1775040000000008,
"LogP": -1.6622999999999981,
"Molecular Weight": 294.315,
"QED": 0.7005207967638791
} | C12H18N6O3 | ['[9*]n1c(N)nc2c1c(=O)[nH]c(=O)n2C', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c(N)nc2c1c(=O)[nH]c(=O)n2C', ['8', '9']]] |
NC(=O)c1ccccc1O[C@H](NC(=O)c1cccc(Cl)c1)C(Cl)(Cl)Cl | {
"ESOL (logS)": -8.311709,
"LogP": 3.9440000000000017,
"Molecular Weight": 422.095,
"QED": 0.5660573754088677
} | C16H12Cl4N2O3 | ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C([4*])C(Cl)(Cl)Cl', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']]] |
Cc1cc(Oc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1 | {
"ESOL (logS)": -5.762101000000001,
"LogP": 2.32212,
"Molecular Weight": 316.3170000000001,
"QED": 0.6311665838356026
} | C15H16N4O4 | ['[14*]c1cc(C)nc([14*])n1', '[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[14*]c1cc(C)nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']]] |
CC(C)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)N[C@@H](C)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1 | {
"ESOL (logS)": -16.268363100000002,
"LogP": 2.420470000000001,
"Molecular Weight": 653.7850000000001,
"QED": 0.052808117636749585
} | C31H40FN9O4S | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1cccnc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]CCC[C@H]([4*])C([6*])=O', '[5*]NC(=N)N', '[14*]c1nccs1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[... |
COc1cc(OC)c(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C)cc1F | {
"ESOL (logS)": -5.912422000000001,
"LogP": 2.2752,
"Molecular Weight": 345.3300000000001,
"QED": 0.7595853937158606
} | C17H16FN3O4 | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)[nH]c(=O)n2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)[nH]c(=O)n2C', ['6', '16']]] |
CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc([N+](=O)[O-])c2)C1 | {
"ESOL (logS)": -5.969447000000002,
"LogP": 3.603100000000003,
"Molecular Weight": 296.37000000000006,
"QED": 0.6419218173530185
} | C18H20N2O2 | ['[5*]N(C)C', '[15*][C@@H]1Cc2ccccc2[C@@H](c2cccc([N+](=O)[O-])c2)C1'] | [['[5*]N(C)C', '[15*][C@@H]1Cc2ccccc2[C@@H](c2cccc([N+](=O)[O-])c2)C1', ['5', '15']]] |
CCCc1nnc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)s1 | {
"ESOL (logS)": -7.304047199999999,
"LogP": 2.23872,
"Molecular Weight": 345.42800000000005,
"QED": 0.8336813700451148
} | C16H19N5O2S | ['[8*]CCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)[nH]c(=O)c(C#N)c1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CCC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)[nH]c(=O)c(C#N)c1C', ['8', '16']]] |
COCc1ccccc1C(=O)OCC1CCCCO1 | {
"ESOL (logS)": -6.5268972000000005,
"LogP": 2.5589000000000013,
"Molecular Weight": 264.3209999999999,
"QED": 0.7666655352730912
} | C15H20O4 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCCO1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCCCn1nc(C(=O)NCCc2ccc(F)cc2C)ccc1=O | {
"ESOL (logS)": -8.2965788,
"LogP": 2.46342,
"Molecular Weight": 331.3910000000001,
"QED": 0.8475318376643329
} | C18H22FN3O2 | ['[8*]CCCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1C', ['8', '16']]] |
Cc1ccc(-c2nc(C(=O)N3CCCC3)cs2)n1C | {
"ESOL (logS)": -4.45994,
"LogP": 2.6930200000000006,
"Molecular Weight": 275.377,
"QED": 0.8448804778480866
} | C14H17N3OS | ['[14*]c1ccc(C)n1C', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1ccc(C)n1C', '[14*]c1csc([14*])n1', ['14', '14']]] |
Cc1ccccc1-n1c(C)nnc1SCC(=O)NCC1CCCO1 | {
"ESOL (logS)": -7.397034400000001,
"LogP": 2.27144,
"Molecular Weight": 346.4560000000002,
"QED": 0.8128060526408053
} | C17H22N4O2S | ['[16*]c1ccccc1C', '[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[9*]n1c([14*])nnc1C', '[16*]c1ccccc1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
C[C@]1(C(=O)N2CCOCC2)CO[C@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCCCC4)n3)[nH]2)OC1 | {
"ESOL (logS)": -8.524337600000003,
"LogP": 3.5736000000000017,
"Molecular Weight": 536.6080000000002,
"QED": 0.5277609337491144
} | C28H33FN6O4 | ['[13*][C@H]1OC[C@@]([15*])(C)CO1', '[1*]C([6*])=O', '[5*]N1CCOCC1', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc(F)cc1', '[14*]c1ccnc([14*])n1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N1CCCCC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[13*][C@H]1OC[C@@]([15*])(C)CO1', ['6', '15']], ['[13*][C@H]1OC[C@@]([15*])(C)CO1', '[14*]c1nc([14*])c([14*])[nH]1', ['13', '14']], ['[14*]c1nc([14*])c([14*])[nH]1', '[14*]c1ccnc([14*])n1', ['14', '... |
CCc1noc(CC)c1CC(=O)NC(CC)c1ccncc1 | {
"ESOL (logS)": -8.45139,
"LogP": 3.0044000000000013,
"Molecular Weight": 301.39,
"QED": 0.8533032996788295
} | C17H23N3O2 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])CC', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']], ['[4*]C([8*])CC', '[16*]c1ccncc1', ['8', '16']]] |
Cc1csc(N(C(=O)c2ccoc2C)C2CC2)n1 | {
"ESOL (logS)": -5.414619,
"LogP": 3.1621400000000017,
"Molecular Weight": 262.33399999999995,
"QED": 0.8531881674706968
} | C13H14N2O2S | ['[14*]c1nc(C)cs1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']]] |
O=C(Nc1ccc(C2=CCN(C(=O)C3CCS(=O)(=O)C3)CC2)cn1)N1Cc2ccccc2C1 | {
"ESOL (logS)": -6.244901600000002,
"LogP": 2.6797000000000004,
"Molecular Weight": 466.5630000000003,
"QED": 0.7498232742223164
} | C24H26N4O4S | ['[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CC=C(c2ccc([14*])nc2)CC1', '[1*]C([6*])=O', '[15*]C1CCS(=O)(=O)C1', '[5*]N1Cc2ccccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC=C(c2ccc([14*])nc2)CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CC=C(c2ccc([14*])nc2)CC1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCS(=O)(=O)C1', ['6', '15']]] |
C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OC[C@@H]3C | {
"ESOL (logS)": -3.7821852000000007,
"LogP": 1.328,
"Molecular Weight": 347.3460000000001,
"QED": 0.8504674881165992
} | C17H18FN3O4 | ['[5*]N1C[C@@H](N)[C@@H]1C', '[16*]c1c(F)cc2c(=O)c([16*])cn3c2c1OC[C@@H]3C', '[6*]C(=O)O'] | [['[5*]N1C[C@@H](N)[C@@H]1C', '[16*]c1c(F)cc2c(=O)c([16*])cn3c2c1OC[C@@H]3C', ['5', '16']], ['[6*]C(=O)O', '[16*]c1c(F)cc2c(=O)c([16*])cn3c2c1OC[C@@H]3C', ['6', '16']]] |
Cc1ccc(C(=O)Nc2nonc2-c2cccs2)cc1 | {
"ESOL (logS)": -5.549090200000001,
"LogP": 3.3588200000000015,
"Molecular Weight": 285.32800000000003,
"QED": 0.8008517547907039
} | C14H11N3O2S | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nonc1[14*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nonc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[14*]c1nonc1[14*]', '[14*]c1cccs1', ['14', '14']]] |
CNC(=O)C(C)NC(=O)c1cc(S(N)(=O)=O)ccc1C | {
"ESOL (logS)": -3.883216000000001,
"LogP": -0.4932799999999986,
"Molecular Weight": 299.35200000000003,
"QED": 0.6945658186786327
} | C12H17N3O4S | ['[5*]NC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1C'] | [['[1*]C(=O)C([4*])C', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1C', ['6', '16']]] |
CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -6.9805086,
"LogP": 2.0820999999999996,
"Molecular Weight": 375.288,
"QED": 0.7920046120389005
} | C14H19BrN2O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc(Br)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']]] |
COCCN1CCN(C(=O)c2[nH]ncc2Br)CC1=O | {
"ESOL (logS)": -4.588144000000001,
"LogP": 0.10300000000000004,
"Molecular Weight": 331.17000000000013,
"QED": 0.8490205391559315
} | C11H15BrN4O3 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', '[1*]C([6*])=O', '[14*]c1[nH]ncc1Br'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1[nH]ncc1Br', ['6', '14']], ['[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']]] |
CS(=O)(=O)N1C(=O)N(c2ccnc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1 | {
"ESOL (logS)": -6.843050600000003,
"LogP": 3.5319800000000026,
"Molecular Weight": 476.43600000000026,
"QED": 0.6701515449190211
} | C21H15F3N4O4S | ['[10*]N1C(=O)N(S(C)(=O)=O)C([13*])C2=C1CCC2=O', '[14*]c1cc([16*])ccn1', '[8*]C(F)(F)F', '[16*]c1ccc(C#N)cc1'] | [['[8*]C(F)(F)F', '[14*]c1cc([16*])ccn1', ['8', '14']], ['[10*]N1C(=O)N(S(C)(=O)=O)C([13*])C2=C1CCC2=O', '[14*]c1cc([16*])ccn1', ['10', '16']], ['[10*]N1C(=O)N(S(C)(=O)=O)C([13*])C2=C1CCC2=O', '[16*]c1ccc(C#N)cc1', ['13', '16']]] |
Cc1ccc(S(=O)(=O)N/N=C2/C3CC4CCC2C4C3)cc1 | {
"ESOL (logS)": -5.381424600000001,
"LogP": 2.6953200000000006,
"Molecular Weight": 304.415,
"QED": 0.8728792919017857
} | C16H20N2O2S | ['Cc1ccc(S(=O)(=O)N/N=C2/C3CC4CCC2C4C3)cc1'] | [] |
Cc1ccccc1Oc1c(C=O)c(C)nn1-c1ccccc1 | {
"ESOL (logS)": -6.927677800000001,
"LogP": 4.0939400000000035,
"Molecular Weight": 292.338,
"QED": 0.6801145325720576
} | C18H16N2O2 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[9*]n1nc(C)c(C=O)c1[14*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[9*]n1nc(C)c(C=O)c1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[9*]n1nc(C)c(C=O)c1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
O=C(Cc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | {
"ESOL (logS)": -8.620639800000001,
"LogP": 3.2211000000000007,
"Molecular Weight": 447.31400000000014,
"QED": 0.6045357880178369
} | C18H15BrN4O3S | ['[1*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
COc1ccc(F)cc1CSc1nnc2nc(C)cc(C)n12 | {
"ESOL (logS)": -6.382055600000001,
"LogP": 3.181140000000001,
"Molecular Weight": 318.37700000000007,
"QED": 0.6915966351042679
} | C15H15FN4OS | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc2nc(C)cc(C)n12'] | [['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc2nc(C)cc(C)n12', ['11', '14']]] |
O=C(c1ccc(F)cc1)N1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -3.825325,
"LogP": 1.5781,
"Molecular Weight": 286.31000000000006,
"QED": 0.8407625149516034
} | C15H15FN4O | ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
O=C1C=C[C@H](O)N1C(=O)CCc1ccccc1 | {
"ESOL (logS)": -3.7731942,
"LogP": 0.8626,
"Molecular Weight": 231.251,
"QED": 0.8390849169238154
} | C13H13NO3 | ['[10*]N1C(=O)C=C[C@@H]1O', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[10*]N1C(=O)C=C[C@@H]1O', ['1', '10']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1ccccc1)C1CN(S(=O)(=O)C2CC2)C1 | {
"ESOL (logS)": -4.9350968,
"LogP": 1.0491,
"Molecular Weight": 280.34900000000005,
"QED": 0.8961524618757996
} | C13H16N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N1CC([15*])C1', '[12*]S(=O)(=O)C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC([15*])C1', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']]] |
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -8.8072212,
"LogP": 4.384900000000001,
"Molecular Weight": 510.4410000000001,
"QED": 0.3452184289560586
} | C18H12F6N4O3S2 | ['[14*]c1nc(N)c([14*])s1', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', '[6*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1nc(N)c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1nc(N)c([14*])s1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1... |
CCOc1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -7.6793612,
"LogP": 2.894700000000001,
"Molecular Weight": 307.371,
"QED": 0.8909614256240644
} | C15H17NO4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC(C)N(C(=O)CSc1nnnn1C)c1ccccc1 | {
"ESOL (logS)": -6.04915,
"LogP": 1.7437999999999998,
"Molecular Weight": 291.38,
"QED": 0.785219460977775
} | C13H17N5OS | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnnn1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
COCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21 | {
"ESOL (logS)": -7.5876655,
"LogP": 1.0739700000000005,
"Molecular Weight": 411.4620000000001,
"QED": 0.44640120402742717
} | C21H25N5O4 | ['[3*]OC', '[4*]CCC[8*]', '[9*]n1c(=N)c([16*])cc2c(=O)n3ccccc3nc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=N)c([16*])cc2c(=O)n3ccccc3nc21', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1c(=N)c([16*])cc2c(=O)n3ccccc3nc21', ['8', '9']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
OCCCNc1cc(-c2cccc(NCc3cc(F)cc(F)c3)n2)c(Cl)cn1 | {
"ESOL (logS)": -10.565465600000001,
"LogP": 4.481600000000002,
"Molecular Weight": 404.848,
"QED": 0.4827360323109025
} | C20H19ClF2N4O | ['[4*]CCCO', '[5*]N[5*]', '[14*]c1cc([16*])c(Cl)cn1', '[14*]c1cccc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(F)cc(F)c1'] | [['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']], ['[14*]c1cccc([14*])n1', '[14*]c1cc([16*])c(Cl)cn1', ['14', '16']]] |
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCN1CCN(c2ccccc2O)CC1 | {
"ESOL (logS)": -7.261236200000001,
"LogP": 1.3028199999999992,
"Molecular Weight": 465.55800000000033,
"QED": 0.4317807473527614
} | C24H31N7O3 | ['[9*]n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12', '[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O'] | [['[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O', ['5', '16']], ['[4*]CCCC[8*]', '[9*]n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12', ['8', '9']]] |
COc1ccc2[nH]cc(/C=C3\CN(Cc4ccccc4)CCC3=O)c2c1 | {
"ESOL (logS)": -7.2258530000000025,
"LogP": 4.034900000000003,
"Molecular Weight": 346.4300000000001,
"QED": 0.7254737394844833
} | C22H22N2O2 | ['[3*]OC', '[7*]=Cc1c[nH]c2ccc([16*])cc12', '[5*]N1CCC(=O)C(=[7*])C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[7*]=Cc1c[nH]c2ccc([16*])cc12', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC(=O)C(=[7*])C1', ['4', '5']], ['[7*]=Cc1c[nH]c2ccc([16*])cc12', '[5*]N1CCC(=O)C(=[7*])C1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCCCCCCCCCCCC(=O)O[C@H](C[C@H](O)[C@H](O)[C@H](C)O)c1coc(Cc2cnco2)n1 | {
"ESOL (logS)": -22.316973000000004,
"LogP": 5.811700000000008,
"Molecular Weight": 536.7100000000002,
"QED": 0.12554647815896786
} | C29H48N2O7 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[4*][C@@H]([8*])C[C@H](O)[C@H](O)[C@H](C)O', '[14*]c1coc([14*])n1', '[8*]C[8*]', '[14*]c1cnco1'] | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@@H]([8*])C[C@H](O)[C@H](O)[C@H](C)O', ['3', '4']], ['[4*][C@@H]([8*])C[C@H](O)[C@H](O)[C@H](C)O', '[14*]c1coc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1cnco1', ['8', '14']]] |
CCCC(C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -14.320222600000005,
"LogP": 5.689320000000004,
"Molecular Weight": 561.6050000000004,
"QED": 0.23537167995101407
} | C28H34F3N5O4 | ['[4*]C(C)CCC', '[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5... |
CC(=O)N1CCN(C(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -2.5124215999999997,
"LogP": 0.9909,
"Molecular Weight": 232.28300000000002,
"QED": 0.7242042231169799
} | C13H16N2O2 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cl.Cl.OC(CCN1CCN(c2ccc(Cl)cc2)CC1)COc1ccc(Cl)cc1 | {
"ESOL (logS)": -10.610232400000005,
"LogP": 4.789000000000005,
"Molecular Weight": 468.2520000000002,
"QED": 0.634492902335046
} | C20H26Cl4N2O2 | ['Cl', 'Cl', '[4*]CCC(O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CCC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CCC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
COc1ccccc1CC(C)N | {
"ESOL (logS)": -3.8849501999999996,
"LogP": 1.5849,
"Molecular Weight": 165.236,
"QED": 0.737728258256506
} | C10H15NO | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]CC(C)N'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CC(C)N', '[16*]c1ccccc1[16*]', ['8', '16']]] |
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