smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOC(=O)c1c(-c2ccccc2)csc1N=C(S)N(CC)CC | {
"ESOL (logS)": -9.253691000000003,
"LogP": 4.850900000000005,
"Molecular Weight": 362.52000000000015,
"QED": 0.34558101910503713
} | C18H22N2O2S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N([5*])C(S)=Nc1scc([16*])c1[16*]', '[16*]c1ccccc1', '[4*]CC', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC', '[5*]N([5*])C(S)=Nc1scc([16*])c1[16*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])C(S)=Nc1scc([16*])c1[16*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C(S)=Nc1scc([16*])c1[16*]', ['6', '16']], ['[5*]N([5*])C(S)=Nc1scc([16*])c1[16*]... |
CCc1ccc(OC(C)C(=O)Nc2cc(N)ccc2F)cc1 | {
"ESOL (logS)": -7.2116328,
"LogP": 3.3763000000000005,
"Molecular Weight": 302.349,
"QED": 0.8322372977381925
} | C17H19FN2O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cc(N)ccc1F'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(N)ccc1F', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1c(O)cccc1C(=O)N(C)CC(C)c1nccs1 | {
"ESOL (logS)": -6.181082200000001,
"LogP": 3.032820000000002,
"Molecular Weight": 290.388,
"QED": 0.9413434494072581
} | C15H18N2O2S | ['[16*]c1cccc(O)c1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC([8*])C', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(O)c1C', ['6', '16']], ['[4*]CC([8*])C', '[14*]c1nccs1', ['8', '14']]] |
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccnc(C(F)(F)F)c2F)c2ccccc21 | {
"ESOL (logS)": -7.5670936000000015,
"LogP": 3.381700000000002,
"Molecular Weight": 510.4230000000001,
"QED": 0.46602981690873696
} | C22H19F5N6O3 | ['[16*]c1cn(C(N)=O)c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1C[C@H](F)C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nccc([16*])c1F', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@H](F)C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn(C(N)=O)c2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1C[C@H](F)C[C@H]1[13*]', ['6', '13']], ['[8*]C(... |
N#Cc1ccc(-n2c(CO)nc3cccc(F)c32)cc1 | {
"ESOL (logS)": -4.240036,
"LogP": 2.5285800000000007,
"Molecular Weight": 267.263,
"QED": 0.7756881597226567
} | C15H10FN3O | ['[16*]c1ccc(C#N)cc1', '[9*]n1c([14*])nc2cccc(F)c21', '[8*]CO'] | [['[8*]CO', '[9*]n1c([14*])nc2cccc(F)c21', ['8', '14']], ['[9*]n1c([14*])nc2cccc(F)c21', '[16*]c1ccc(C#N)cc1', ['9', '16']]] |
CCc1csc(C2CCCN(C(=O)c3ccoc3C)C2)n1 | {
"ESOL (logS)": -5.968206600000001,
"LogP": 3.6267200000000024,
"Molecular Weight": 304.415,
"QED": 0.8696634038613595
} | C16H20N2O2S | ['[8*]CC', '[14*]c1csc([14*])n1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccoc1C'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
O=C(NCc1cccs1)C1CCN(C(=O)c2cccc(O)c2)CC1 | {
"ESOL (logS)": -6.191552200000001,
"LogP": 2.622300000000001,
"Molecular Weight": 344.4360000000001,
"QED": 0.8956878278546611
} | C18H20N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(O)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1cc(N)c2ccnc(C(=O)Nc3ccc4cn[nH]c4c3)c2c1 | {
"ESOL (logS)": -4.875615,
"LogP": 3.2540200000000006,
"Molecular Weight": 317.35200000000003,
"QED": 0.4943416636352835
} | C18H15N5O | ['[14*]c1nccc2c(N)cc(C)cc12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2cn[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2cn[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nccc2c(N)cc(C)cc12', ['6', '14']]] |
CCC(C)(C)NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 | {
"ESOL (logS)": -6.889847,
"LogP": 1.4835799999999997,
"Molecular Weight": 323.418,
"QED": 0.858370628325416
} | C15H21N3O3S | ['[4*]C(C)(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C#N)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C#N)cc1', ['5', '12']]] |
COc1ccccc1NC(=O)C1CCCN(C(=O)C(C)(C)C)C1 | {
"ESOL (logS)": -5.608777400000001,
"LogP": 2.918400000000001,
"Molecular Weight": 318.4170000000001,
"QED": 0.9320006559413117
} | C18H26N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
N#CCOc1cccc(CC(=O)Nc2ccc(Br)cn2)c1 | {
"ESOL (logS)": -7.2007792,
"LogP": 2.9276800000000005,
"Molecular Weight": 346.18399999999997,
"QED": 0.9033172942618596
} | C15H12BrN3O2 | ['[4*]CC#N', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ccc(Br)cn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc(Br)cn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1noc(C)c1CN(C)Cn1c(=O)oc2ccccc21 | {
"ESOL (logS)": -5.627347,
"LogP": 2.2888400000000004,
"Molecular Weight": 287.319,
"QED": 0.7363336714500017
} | C15H17N3O3 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N(C)C[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[4*]C[8*]', '[5*]N(C)C[8*]', ['4', '5']], ['[5*]N(C)C[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CNC(=O)c1cccc(NCc2ccc(F)cc2C)c1C | {
"ESOL (logS)": -6.462341200000001,
"LogP": 3.414240000000002,
"Molecular Weight": 286.35,
"QED": 0.9039777344235947
} | C17H19FN2O | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1C', ['8', '16']]] |
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccco1 | {
"ESOL (logS)": -6.004575400000002,
"LogP": 4.5695000000000014,
"Molecular Weight": 323.192,
"QED": 0.8227560975137984
} | C13H7F6NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']]] |
CNC(=O)c1ccc(CN(C)C(=O)COc2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -7.890556800000001,
"LogP": 2.737000000000001,
"Molecular Weight": 346.81399999999996,
"QED": 0.8745635371764875
} | C18H19ClN2O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[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*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1',... |
[NH3+]Cc1cccc(NC(=O)Cc2c(F)cccc2F)c1 | {
"ESOL (logS)": -5.5105998,
"LogP": 1.8878999999999995,
"Molecular Weight": 277.294,
"QED": 0.8806237108937173
} | C15H15F2N2O+ | ['[8*]C[NH3+]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[NH3+]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
C[C@H](CNC(=O)N1CC[C@H](c2ccccc2)C1)c1ccsc1 | {
"ESOL (logS)": -7.103555800000002,
"LogP": 4.0507000000000035,
"Molecular Weight": 314.454,
"QED": 0.9069450902126064
} | C18H22N2OS | ['[4*]C[C@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC[C@H]([15*])C1', '[16*]c1ccccc1', '[16*]c1ccsc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[C@H]([15*])C1', ['1', '5']], ['[4*]C[C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([8*])C', '[16*]c1ccsc1', ['8', '16']], ['[5*]N1CC[C@H]([15*])C1', '[16*]c1ccccc1', ['15', '16']]] |
CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NC)s1 | {
"ESOL (logS)": -10.794024000000002,
"LogP": 3.4762200000000023,
"Molecular Weight": 424.5170000000001,
"QED": 0.5756145897057344
} | C20H26F2N4O2S | ['[1*]C(=O)[C@@H]([4*])CCC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cc(F)cc(F)c1', '[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', '[4*]C([8*])C', '[5*]NC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]NC', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[4*]C([8*])C', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[1*]C(=O)C[... |
C=CCN(CCc1ccccc1)C(=O)Nc1cn[nH]c1 | {
"ESOL (logS)": -7.375632199999999,
"LogP": 2.6723,
"Molecular Weight": 270.336,
"QED": 0.7927045659991377
} | C15H18N4O | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1ccc(N2CCC(NC(=O)C3CC=CC3)CC2)nc1 | {
"ESOL (logS)": -4.8303412,
"LogP": 2.00448,
"Molecular Weight": 296.374,
"QED": 0.8662702987115941
} | C17H20N4O | ['[14*]c1ccc(C#N)cn1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC=CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']]] |
Cc1ccc2cc(-c3ccc(-c4ccccc4Cl)n3CC(=O)NC(=N)N)ccc2c1 | {
"ESOL (logS)": -8.105332100000002,
"LogP": 4.946790000000003,
"Molecular Weight": 416.91200000000015,
"QED": 0.32469445969644845
} | C24H21ClN4O | ['[16*]c1ccc2cc(C)ccc2c1', '[9*]n1c([14*])ccc1[14*]', '[16*]c1ccccc1Cl', '[1*]C(=O)C[8*]', '[5*]NC(=N)N'] | [['[1*]C(=O)C[8*]', '[5*]NC(=N)N', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])ccc1[14*]', ['8', '9']], ['[9*]n1c([14*])ccc1[14*]', '[16*]c1ccc2cc(C)ccc2c1', ['14', '16']], ['[9*]n1c([14*])ccc1[14*]', '[16*]c1ccccc1Cl', ['14', '16']]] |
CC(C)CCNC(=O)[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](CO)Cc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -11.538654800000003,
"LogP": 3.316200000000002,
"Molecular Weight": 441.5240000000002,
"QED": 0.5883819432064938
} | C25H31NO6 | ['[4*]CCC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](C[8*])[C@H](C[8*])CO', '[16*]c1ccc2c(c1)OCO2', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)[C@@H](C[8*])[C@H](C[8*])CO', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H](C[8*])[C@H](C[8*])CO', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[1*]C(=O)[C@@H](C[8*])[C@H](C[8*])CO', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COc1ccc2c(=O)cc(-c3ccc(OC)c(O)c3)oc2c1 | {
"ESOL (logS)": -5.518586800000001,
"LogP": 3.182800000000002,
"Molecular Weight": 298.29400000000004,
"QED": 0.8039282567987951
} | C17H14O5 | ['[3*]OC', '[14*]c1cc(=O)c2ccc([16*])cc2o1', '[16*]c1ccc([16*])c(O)c1', '[3*]OC'] | [['[3*]OC', '[14*]c1cc(=O)c2ccc([16*])cc2o1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[14*]c1cc(=O)c2ccc([16*])cc2o1', '[16*]c1ccc([16*])c(O)c1', ['14', '16']]] |
COc1cc2c(cc1O)CC1NCCc3cc(OC)c(O)c-2c31 | {
"ESOL (logS)": -4.325475600000001,
"LogP": 2.524900000000001,
"Molecular Weight": 313.35300000000007,
"QED": 0.7945636322097155
} | C18H19NO4 | ['[3*]OC', '[16*]c1cc2c(cc1O)CC1NCCc3cc([16*])c(O)c-2c31', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c(cc1O)CC1NCCc3cc([16*])c(O)c-2c31', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1O)CC1NCCc3cc([16*])c(O)c-2c31', ['3', '16']]] |
COc1ccc(-c2c(C)nn3c4c(nnc23)C(=O)CCC4)cc1OC | {
"ESOL (logS)": -5.356505,
"LogP": 2.6359200000000005,
"Molecular Weight": 338.36700000000013,
"QED": 0.7303722822445486
} | C18H18N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1c(C)nn2c3c(nnc12)C(=O)CCC3', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1c(C)nn2c3c(nnc12)C(=O)CCC3', ['16', '16']]] |
O=C1/C(=C/c2ccc(O)c(O)c2)COc2c1ccc(O)c2O | {
"ESOL (logS)": -3.147300200000001,
"LogP": 2.167700000000001,
"Molecular Weight": 300.26599999999996,
"QED": 0.47473777433506964
} | C16H12O6 | ['[7*]=C1COc2c(ccc(O)c2O)C1=O', '[7*]=Cc1ccc(O)c(O)c1'] | [['[7*]=C1COc2c(ccc(O)c2O)C1=O', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']]] |
Cc1cc(N)ccc1-c1cc2ccccc2oc1=O | {
"ESOL (logS)": -3.9848576000000007,
"LogP": 3.350620000000001,
"Molecular Weight": 251.285,
"QED": 0.532693506352365
} | C16H13NO2 | ['[16*]c1ccc(N)cc1C', '[16*]c1cc2ccccc2oc1=O'] | [['[16*]c1ccc(N)cc1C', '[16*]c1cc2ccccc2oc1=O', ['16', '16']]] |
CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1cc(OC)ccc1C)c1ccccc1 | {
"ESOL (logS)": -15.874424600000001,
"LogP": 3.6018200000000027,
"Molecular Weight": 525.6900000000003,
"QED": 0.2652303385928058
} | C30H43N3O5 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)CC(O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(C)c([16*])c1', '[3*]OC', '[16*]c1ccccc1'] | [['[1*]C(=O)CC(O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC(O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*... |
Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4CCCC4)CC3)ccnc21 | {
"ESOL (logS)": -9.740765400000004,
"LogP": 5.067300000000005,
"Molecular Weight": 591.6720000000003,
"QED": 0.31104751092912747
} | C33H33N7O4 | ['[7*]=Cc1cn(C)c2nccc([16*])c12', '[7*]=C1Oc2ccc([16*])cc2C1=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N[5*]', '[7*]=C1Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[5*]N1CCC([15*])CC1', '[7*]=Cc1cn(C)c2nccc([16*])c12', ['5', '16']], ['[1*]C([6... |
CC(O)C(O)C(O)C(/C=N\Nc1ccccc1)=N/Nc1ccccc1 | {
"ESOL (logS)": -8.133523799999999,
"LogP": 1.6549999999999994,
"Molecular Weight": 342.39900000000006,
"QED": 0.3701574748233616
} | C18H22N4O3 | ['CC(O)C(O)C(O)C(/C=N\\Nc1ccccc1)=N/Nc1ccccc1'] | [] |
OC[C@@H](Cc1ccccc1)NCc1cnc(-c2cccs2)s1 | {
"ESOL (logS)": -8.852787600000001,
"LogP": 3.5648000000000017,
"Molecular Weight": 330.478,
"QED": 0.6960445293069631
} | C17H18N2OS2 | ['[4*][C@H](C[8*])CO', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[14*]c1cccs1'] | [['[4*][C@H](C[8*])CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*][C@H](C[8*])CO', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cnc([14*])s1', '[14*]c1cccs1', ['14', '14']]] |
Cc1cc(C)cc(OCc2nnc(SCC(=O)c3ccccc3)o2)c1 | {
"ESOL (logS)": -9.4929494,
"LogP": 4.240440000000003,
"Molecular Weight": 354.43100000000004,
"QED": 0.46695473764804557
} | C19H18N2O3S | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
Cc1cc(C)c(NC(=O)CCCc2cccs2)c(C)n1 | {
"ESOL (logS)": -7.602928000000002,
"LogP": 4.029760000000003,
"Molecular Weight": 288.416,
"QED": 0.9022165182143456
} | C16H20N2OS | ['[16*]c1c(C)cc(C)nc1C', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)nc1C', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccccc1OCc1nc(CC(=O)NC2CCCC2)no1 | {
"ESOL (logS)": -8.035361400000001,
"LogP": 2.2585000000000006,
"Molecular Weight": 331.3720000000001,
"QED": 0.8372909750660097
} | C17H21N3O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', ... |
O=c1c2ccc3sc4ccccc4c4ccc(c(=O)n1CN1CCNCC1)c2c34 | {
"ESOL (logS)": -5.352723200000003,
"LogP": 3.183300000000001,
"Molecular Weight": 401.49100000000027,
"QED": 0.36465873906441487
} | C23H19N3O2S | ['[9*]n1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34', '[8*]CN1CCNCC1'] | [['[8*]CN1CCNCC1', '[9*]n1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34', ['8', '9']]] |
CCc1nc(C)c[nH]1 | {
"ESOL (logS)": -1.9377195999999997,
"LogP": 1.2805199999999999,
"Molecular Weight": 110.15999999999998,
"QED": 0.5792565689956445
} | C6H10N2 | ['[8*]CC', '[14*]c1nc(C)c[nH]1'] | [['[8*]CC', '[14*]c1nc(C)c[nH]1', ['8', '14']]] |
Cn1ccnc1Cn1c(CC(F)(F)F)nc2cccnc21 | {
"ESOL (logS)": -5.020938599999999,
"LogP": 2.3179,
"Molecular Weight": 295.268,
"QED": 0.7447942252619381
} | C13H12F3N5 | ['[14*]c1nccn1C', '[8*]C[8*]', '[9*]n1c([14*])nc2cccnc21', '[8*]CC(F)(F)F'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2cccnc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1nccn1C', ['8', '14']], ['[8*]CC(F)(F)F', '[9*]n1c([14*])nc2cccnc21', ['8', '14']]] |
O=S(=O)(Nc1ccccc1)c1ccc2c(c1)-c1oncc1CO2 | {
"ESOL (logS)": -5.611687800000002,
"LogP": 3.0348000000000015,
"Molecular Weight": 328.3490000000001,
"QED": 0.7989910001059736
} | C16H12N2O4S | ['[12*]S(=O)(=O)c1ccc2c(c1)-c1oncc1CO2', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)-c1oncc1CO2', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CC(C)C[C@H](N[C@@H](c1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N | {
"ESOL (logS)": -11.403040000000003,
"LogP": 4.165080000000003,
"Molecular Weight": 431.4580000000001,
"QED": 0.4613667394832524
} | C23H24F3N3O2 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*][C@@H]([8*])C(F)(F)F', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC#N'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]CC#N', '[5*]N[5*]', ['4', '5']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4... |
O=C(NCc1ccon1)Nc1ccc(SC(F)F)cc1 | {
"ESOL (logS)": -7.085602400000002,
"LogP": 3.3110000000000017,
"Molecular Weight": 299.302,
"QED": 0.831194478546474
} | C12H11F2N3O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccon1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]SC(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*]', '[14*]c1ccon1', ['8', '14']], ['[11*]SC(F)F', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Cc1ccc2c(c1)/C(=N/c1cccc(S(N)(=O)=O)c1)C(=O)N2 | {
"ESOL (logS)": -3.9598463999999995,
"LogP": 1.715319999999999,
"Molecular Weight": 315.35400000000004,
"QED": 0.8816579227496771
} | C15H13N3O3S | ['Cc1ccc2c(c1)/C(=N/c1cccc(S(N)(=O)=O)c1)C(=O)N2'] | [] |
Cc1nc(N2CCCCC2)ncc1C(=O)N1CC(C)(C)[C@@](C)(O)C1 | {
"ESOL (logS)": -4.250419200000001,
"LogP": 2.00832,
"Molecular Weight": 332.4480000000001,
"QED": 0.8970057620621777
} | C18H28N4O2 | ['[14*]c1ncc([16*])c(C)n1', '[5*]N1CCCCC1', '[1*]C([6*])=O', '[5*]N1CC(C)(C)[C@@](C)(O)C1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)(C)[C@@](C)(O)C1', ['1', '5']], ['[5*]N1CCCCC1', '[14*]c1ncc([16*])c(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(C)n1', ['6', '16']]] |
Cc1cccc(NN=C(N)S)c1 | {
"ESOL (logS)": -3.1006814,
"LogP": 1.5664199999999997,
"Molecular Weight": 181.264,
"QED": 0.28057646901345357
} | C8H11N3S | ['Cc1cccc(NN=C(N)S)c1'] | [] |
CN(C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O | {
"ESOL (logS)": -17.877583400000002,
"LogP": 1.4823000000000053,
"Molecular Weight": 759.3119999999999,
"QED": 0.04218512471648933
} | C38H47ClN10O5 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=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*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']]... |
O=c1[nH]c2cc3c(cc2n1C1CCCC1)OCCO3 | {
"ESOL (logS)": -3.2598335999999994,
"LogP": 2.2158999999999995,
"Molecular Weight": 260.2929999999999,
"QED": 0.8549355961148445
} | C14H16N2O3 | ['[9*]n1c(=O)[nH]c2cc3c(cc21)OCCO3', '[15*]C1CCCC1'] | [['[9*]n1c(=O)[nH]c2cc3c(cc21)OCCO3', '[15*]C1CCCC1', ['9', '15']]] |
COc1ccc(-c2noc(C(=O)NCCC(C)C)c2N)cc1 | {
"ESOL (logS)": -7.405073399999999,
"LogP": 2.7083000000000004,
"Molecular Weight": 303.362,
"QED": 0.8559326720684535
} | C16H21N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])c1N', ['6', '14']], ['[14*]c1noc([14*])c1N', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1c(C(=O)Nc2cnn(CC3CCCO3)c2)oc2c(C)cccc12 | {
"ESOL (logS)": -6.825036200000001,
"LogP": 3.6774400000000025,
"Molecular Weight": 339.39500000000004,
"QED": 0.7871243076572407
} | C19H21N3O3 | ['[14*]c1oc2c(C)cccc2c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2c(C)cccc2c1C', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Nc1cc(C(F)(F)F)ccc1SCC1CCOC1 | {
"ESOL (logS)": -5.667534200000002,
"LogP": 3.4162000000000026,
"Molecular Weight": 277.31100000000004,
"QED": 0.678945113360683
} | C12H14F3NOS | ['[16*]c1ccc([16*])c(N)c1', '[8*]C(F)(F)F', '[11*]S[11*]', '[4*]C[8*]', '[15*]C1CCOC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(N)c1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])c(N)c1', ['11', '16']]] |
CCOc1cc2c(cc1CNS(=O)(=O)CC)OC(C)C2 | {
"ESOL (logS)": -6.9704704,
"LogP": 1.8479999999999999,
"Molecular Weight": 299.39200000000005,
"QED": 0.8703959429763001
} | C14H21NO4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc2c(cc1[16*])OC(C)C2', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2c(cc1[16*])OC(C)C2', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C[8*]', '[16*]c1cc2c(cc1[16*])OC(C)C2', ['8', '16']]] |
O=C(CSCc1nc(-c2ccccc2)no1)NCc1ccccc1Cl | {
"ESOL (logS)": -9.423911000000002,
"LogP": 3.939600000000003,
"Molecular Weight": 373.8650000000001,
"QED": 0.6789606059062104
} | C18H16ClN3O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[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*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14... |
COc1ccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1OC | {
"ESOL (logS)": -11.308325400000003,
"LogP": 4.135500000000004,
"Molecular Weight": 408.54200000000014,
"QED": 0.633946929888748
} | C25H32N2O3 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', ['7', '7']], ['[... |
COC(CNS(=O)(=O)c1cn(C)cn1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.0247008,
"LogP": 1.7394999999999998,
"Molecular Weight": 329.8090000000001,
"QED": 0.8757710832317995
} | C13H16ClN3O3S | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[4*]CC([4*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COCC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 | {
"ESOL (logS)": -5.7626990000000005,
"LogP": 1.0887,
"Molecular Weight": 322.3900000000001,
"QED": 0.8204209705328139
} | C14H18N4O3S | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
CC(=O)Nc1ccc(NCc2nc(C(C)C)no2)c(C(F)(F)F)c1 | {
"ESOL (logS)": -7.583239200000001,
"LogP": 3.782300000000002,
"Molecular Weight": 342.32099999999997,
"QED": 0.8642154813228727
} | C15H17F3N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C(C)C', '[8*]C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '... |
CCc1nc2n(n1)CCCC2NC(=O)NCCCCC1CCCC1 | {
"ESOL (logS)": -8.792689000000003,
"LogP": 3.3351000000000024,
"Molecular Weight": 333.4800000000002,
"QED": 0.7518237219420918
} | C18H31N5O | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCC[8*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']], ['[4*]CCCC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CCc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1-c1nc2c([nH]1)COCC2 | {
"ESOL (logS)": -8.545423800000005,
"LogP": 4.992900000000004,
"Molecular Weight": 472.5640000000003,
"QED": 0.5798365001854711
} | C28H29FN4O2 | ['[8*]CC', '[16*]c1cc([16*])c(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])(F)CC1', '[16*]c1ccc(C#N)cc1', '[14*]c1nc2c([nH]1)COCC2'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(F)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']], ['[8*]CC', '[16*]c1cc([16*])c(C)cc1[16*]', ['8', '16']], ['[14*]c1nc2c([nH]1)COCC2', '[16*]c1cc([16*])c(C)cc1[16*]', ['14', '16']], ['[5*]N1CCC([15*])(F)CC1', '[16*]c1ccc(C#N)cc1', ['15', '16']]] |
CC(=O)Nc1ccc(C#CCNC(=O)COc2cccc(C)c2)cc1 | {
"ESOL (logS)": -6.870699800000001,
"LogP": 2.500120000000001,
"Molecular Weight": 336.391,
"QED": 0.8245764154787056
} | C20H20N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(C)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[4*]CC#Cc1ccc([16*])cc1', ['5', '16']]] |
CC(C)NC(=O)CCCNC(=O)c1cc2cccnn2n1 | {
"ESOL (logS)": -6.093158799999999,
"LogP": 0.7638999999999994,
"Molecular Weight": 289.339,
"QED": 0.768580885971645
} | C14H19N5O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2cccnn2n1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cccnn2n1', ['6', '14']]] |
CC(O)(CC(=O)[O-])[C@@H]1CCCC[C@@H]1O.[Na+] | {
"ESOL (logS)": -0.8067134000000016,
"LogP": -3.567499999999997,
"Molecular Weight": 224.23199999999997,
"QED": 0.4860164690719417
} | C10H17NaO4 | ['[8*]C(C)(O)CC(=O)[O-]', '[15*][C@@H]1CCCC[C@@H]1O', '[Na+]'] | [['[8*]C(C)(O)CC(=O)[O-]', '[15*][C@@H]1CCCC[C@@H]1O', ['8', '15']]] |
CC(C)(C)c1ccc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1 | {
"ESOL (logS)": -10.130291200000002,
"LogP": 6.909800000000004,
"Molecular Weight": 403.406,
"QED": 0.43483785695342614
} | C18H21F3NO2PS | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[3*]OP(C)(=O)Nc1ccc([16*])cc1', '[11*]SC(F)(F)F'] | [['[3*]OP(C)(=O)Nc1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC(F)(F)F', '[3*]OP(C)(=O)Nc1ccc([16*])cc1', ['11', '16']]] |
CN(C(=O)CSc1nncn1C)C1=CCCC1 | {
"ESOL (logS)": -4.9375686,
"LogP": 1.4334,
"Molecular Weight": 252.343,
"QED": 0.7607455385754658
} | C11H16N4OS | ['[5*]N(C)C1=CCCC1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncn1C'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C1=CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
NC(=O)CNc1cccc2ccccc12 | {
"ESOL (logS)": -4.1318041999999995,
"LogP": 1.7369999999999997,
"Molecular Weight": 200.24099999999999,
"QED": 0.7924345375517483
} | C12H12N2O | ['[4*]CC(N)=O', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']]] |
c1ccc(CN2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1 | {
"ESOL (logS)": -5.096344800000001,
"LogP": 1.2090999999999998,
"Molecular Weight": 311.38900000000007,
"QED": 0.8458426462514657
} | C17H21N5O | ['[14*]c1ccccn1', '[4*]C[8*]', '[5*]N1CCN2C[C@H]([15*])C[C@H]2C1', '[3*]O[3*]', '[16*]c1cncnc1'] | [['[3*]O[3*]', '[5*]N1CCN2C[C@H]([15*])C[C@H]2C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cncnc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN2C[C@H]([15*])C[C@H]2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCc1nc2ccc(Br)cn2c1C(=O)NCc1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1 | {
"ESOL (logS)": -12.585909800000003,
"LogP": 6.066800000000003,
"Molecular Weight": 548.3590000000003,
"QED": 0.2906606008816211
} | C25H21BrF3N3O3 | ['[8*]CC', '[14*]c1nc2ccc(Br)cn2c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccc(Br)cn2c1[14*]', ['6', '14']], ['[8*]CC', '[14*]c1nc2cc... |
COCCOc1cccc(CC2CN=C(N)N=C2N)c1 | {
"ESOL (logS)": -5.815588,
"LogP": 0.5560000000000007,
"Molecular Weight": 276.34,
"QED": 0.7419112283115157
} | C14H20N4O2 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[15*]C1CN=C(N)N=C1N'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[15*]C1CN=C(N)N=C1N', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@H](O)[C@@H]1C[C@@H]3O)[C@@H](C)C(=O)O | {
"ESOL (logS)": -9.075801600000002,
"LogP": 3.8842000000000017,
"Molecular Weight": 474.6380000000002,
"QED": 0.43438943513318684
} | C28H42O6 | ['[8*][C@H](C)CCC(=C)[C@@H](C)C(=O)O', '[15*][C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@H](O)[C@@H]1C[C@@H]3O'] | [['[8*][C@H](C)CCC(=C)[C@@H](C)C(=O)O', '[15*][C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@H](O)[C@@H]1C[C@@H]3O', ['8', '15']]] |
COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cc3ccccc3[nH]2)cc1 | {
"ESOL (logS)": -11.5677388,
"LogP": 3.5493000000000006,
"Molecular Weight": 422.5290000000001,
"QED": 0.3759062464880692
} | C24H30N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([1... |
Cc1ccsc1CN1CCC(c2nnc(Cn3cccn3)n2C)CC1 | {
"ESOL (logS)": -7.058228400000002,
"LogP": 2.809420000000001,
"Molecular Weight": 356.49900000000014,
"QED": 0.705338407909433
} | C18H24N6S | ['[14*]c1sccc1C', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])n1C', '[8*]C[8*]', '[9*]n1cccn1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1sccc1C', ['8', '14']], ['[8*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[14*]c1nnc([14*])n1C', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CC(=O)Oc1ccccc1C(=O)Nc1c(C#N)[n+]([O-])c2cc(F)ccc2[n+]1[O-] | {
"ESOL (logS)": -4.7841408,
"LogP": 1.29498,
"Molecular Weight": 382.3070000000001,
"QED": 0.3140782416777397
} | C18H11FN4O5 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1c(C#N)[n+]([O-])c2cc(F)ccc2[n+]1[O-]'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1c(C#N)[n+]([O-])c2cc(F)ccc2[n+]1[O-]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COc1cc(C(=O)Nc2cnn(Cc3c(C)noc3C)c2)cc2c1OCCO2 | {
"ESOL (logS)": -6.947284600000002,
"LogP": 2.568340000000001,
"Molecular Weight": 384.3920000000002,
"QED": 0.7213744238026288
} | C19H20N4O5 | ['[3*]OC', '[16*]c1cc([16*])c2c(c1)OCCO2', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c2c(c1)OCCO2', ['3', '16']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c2c(c1)OCCO2', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3)CC1)N(CC(=O)c1ccc(Cl)cc1)C(=O)CO2 | {
"ESOL (logS)": -10.669280200000003,
"LogP": 4.786420000000005,
"Molecular Weight": 608.0380000000002,
"QED": 0.3748425671848938
} | C28H25ClF3N3O5S | ['[6*]C(=O)CN1C(=O)COc2cc(C)c(S([12*])(=O)=O)cc21', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1ccc(Cl)cc1'] | [['[5*]N1CCN([5*])CC1', '[6*]C(=O)CN1C(=O)COc2cc(C)c(S([12*])(=O)=O)cc21', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)CN1C(=O)COc2cc(C)c(S([12*])(=O)=O)cc21', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOc1ccc(-n2nnc(-c3ccc(C)cc3)c2N)cc1 | {
"ESOL (logS)": -6.259900200000001,
"LogP": 3.2236200000000013,
"Molecular Weight": 294.358,
"QED": 0.801998322697525
} | C17H18N4O | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1nnc([14*])c1N', '[16*]c1ccc(C)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1nnc([14*])c1N', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1nnc([14*])c1N', '[16*]c1ccc(C)cc1', ['14', '16']]] |
O=C1CCCCN1CC(=O)N(Cc1ccsc1)C1CCCCC1 | {
"ESOL (logS)": -7.571604000000002,
"LogP": 3.4219000000000026,
"Molecular Weight": 334.48500000000024,
"QED": 0.8276504448636904
} | C18H26N2O2S | ['[10*]N1CCCCC1=O', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[10*]N1CCCCC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
N#Cc1ccc(C(=O)N2CC(OCc3cccc4ccccc34)C2)cc1 | {
"ESOL (logS)": -7.089056000000002,
"LogP": 3.7526800000000025,
"Molecular Weight": 342.3980000000001,
"QED": 0.7254284286393362
} | C22H18N2O2 | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
CCC(COC)NC(=O)c1nn(C(C)C)c(=O)c2ccccc12 | {
"ESOL (logS)": -7.195097799999999,
"LogP": 2.132199999999999,
"Molecular Weight": 317.389,
"QED": 0.8856005703321472
} | C17H23N3O3 | ['[4*]CC([4*])CC', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])CC', ['3', '4']], ['[4*]CC([4*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[8*]C(C)C', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']]] |
Cn1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1=O | {
"ESOL (logS)": -5.983673200000001,
"LogP": 1.1474999999999997,
"Molecular Weight": 341.4110000000001,
"QED": 0.8860606475085587
} | C19H23N3O3 | ['[16*]c1ccn(C)c(=O)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCn1c(NC(=O)c2cnccn2)nc2ccccc21 | {
"ESOL (logS)": -4.6432654,
"LogP": 2.0984999999999996,
"Molecular Weight": 267.29200000000003,
"QED": 0.7883402770899194
} | C14H13N5O | ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2ccccc21', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']]] |
CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@H](C)C3=O | {
"ESOL (logS)": -5.598991000000003,
"LogP": 3.748300000000003,
"Molecular Weight": 362.5100000000001,
"QED": 0.7600650196426355
} | C22H34O4 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C(=O)[C@H]4C)[C@@H](O)C[C@@H]21'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[15*][C@@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C(=O)[C@H]4C)[C@@H](O)C[C@@H]21', ['8', '15']]] |
COc1ccc(NC(=O)c2nn(C)c3ccc(C)cc3c2=O)cc1 | {
"ESOL (logS)": -5.245559000000001,
"LogP": 2.5028200000000007,
"Molecular Weight": 323.3520000000001,
"QED": 0.80357245160465
} | C18H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)c2ccc(C)cc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2ccc(C)cc2c1=O', ['6', '14']]] |
OCC1OC(n2cnc3c(SCc4ccccc4)nc(F)nc32)C(O)C1O | {
"ESOL (logS)": -5.7285504000000005,
"LogP": 0.8692,
"Molecular Weight": 392.4120000000001,
"QED": 0.3330223633094002
} | C17H17FN4O4S | ['[8*]CO', '[13*]C1OC([13*])C(O)C1O', '[9*]n1cnc2c([14*])nc(F)nc21', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CO', '[13*]C1OC([13*])C(O)C1O', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cnc2c([14*])nc(F)nc21', '[13*]C1OC([13*])C(O)C1O', ['9', '13']], ['[11*]S[11*]', '[9*]n1cnc2c([14*])nc(F)nc21', ['11', '14']]] |
CO/N=C(/C)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2 | {
"ESOL (logS)": -9.059325400000002,
"LogP": 4.611400000000004,
"Molecular Weight": 355.507,
"QED": 0.558595332550645
} | C20H25N3OS | ['[5*]N1c2ccccc2Sc2ccc(/C(C)=N\\OC)cc21', '[4*]CCC[4*]', '[5*]N(C)C'] | [['[4*]CCC[4*]', '[5*]N1c2ccccc2Sc2ccc(/C(C)=N\\OC)cc21', ['4', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']]] |
CCCNC(=O)CCC(=O)c1cc(C)c(OC)cc1C | {
"ESOL (logS)": -8.240375,
"LogP": 2.801140000000001,
"Molecular Weight": 277.36400000000003,
"QED": 0.7796725015201941
} | C16H23NO3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1cc(C)c([16*])cc1C', '[3*]OC'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(C)c([16*])cc1C', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1cc(C)c([16*])cc1C', ['6', '16']]] |
COc1c(CNCC(O)c2ccc(F)c(F)c2)c(C)nn1C | {
"ESOL (logS)": -6.9065259999999995,
"LogP": 1.83852,
"Molecular Weight": 311.332,
"QED": 0.85448945486485
} | C15H19F2N3O2 | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(F)c(F)c1'] | [['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1c([16*])c(C)nn1C', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
Cc1cc(C)c(C(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1C | {
"ESOL (logS)": -9.787257800000003,
"LogP": 4.276660000000003,
"Molecular Weight": 419.51000000000016,
"QED": 0.32636310312980593
} | C22H21N5O2S | ['[16*]c1cc(C)c(C)cc1C', '[4*]CC([6*])=O', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[14*]c1cnccn1', '[8*]C[8*]', '[14*]c1ccco1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1cc(C)c(C)cc1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[14*]c1cnccn1', ['14', '14']]... |
CN1CCN(c2nc(Nc3ccc(Cl)cc3)c3cnn(C)c3n2)CC1 | {
"ESOL (logS)": -5.333286800000001,
"LogP": 2.5121,
"Molecular Weight": 357.84900000000016,
"QED": 0.7767922923908903
} | C17H20ClN7 | ['[5*]N1CCN(C)CC1', '[14*]c1nc([14*])c2cnn(C)c2n1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[5*]N1CCN(C)CC1', '[14*]c1nc([14*])c2cnn(C)c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cnn(C)c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CN(C(=O)CNC(=O)/C=C/c1ccccc1F)C1CCS(=O)(=O)C1 | {
"ESOL (logS)": -5.785676600000001,
"LogP": 0.6005999999999996,
"Molecular Weight": 354.4030000000002,
"QED": 0.7851755633384302
} | C16H19FN2O4S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1F', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1F', ['7', '7']]] |
O=C(CCNCCc1ccc(Cl)c(Cl)c1)N(CCNCCCN1CCCC1)C1CCCCC1 | {
"ESOL (logS)": -15.882853000000004,
"LogP": 4.752400000000004,
"Molecular Weight": 497.5550000000006,
"QED": 0.3643942562318071
} | C26H42Cl2N4O | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCCC1', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]... |
COc1cccc(CC(=O)NCc2nc3ccccc3n2C(C)C)c1 | {
"ESOL (logS)": -8.237383600000001,
"LogP": 3.484700000000002,
"Molecular Weight": 337.42300000000006,
"QED": 0.7490231783995683
} | C20H23N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(C2COCCN2Cc2cccn2Cc2cccs2)o1 | {
"ESOL (logS)": -7.899153400000002,
"LogP": 4.072820000000004,
"Molecular Weight": 342.464,
"QED": 0.7000462509051912
} | C19H22N2O2S | ['[14*]c1ccc(C)o1', '[5*]N1CCOCC1[13*]', '[4*]C[8*]', '[9*]n1cccc1[14*]', '[8*]C[8*]', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cccc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cccc1[14*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[5*]N1CCOCC1[13*]', '[14*]c1ccc(C)o1', ['13', '14']]] |
CCNC(=O)NC1(C(=O)NCCN2CCOCC2)CCCC1 | {
"ESOL (logS)": -5.796987800000001,
"LogP": 0.06670000000000154,
"Molecular Weight": 312.4140000000001,
"QED": 0.647928986535994
} | C15H28N4O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O... |
C=CCn1c(C)cc(C(=O)CSc2nnnn2C)c1C | {
"ESOL (logS)": -6.751903199999999,
"LogP": 1.78944,
"Molecular Weight": 291.38000000000005,
"QED": 0.46101678797850276
} | C13H17N5OS | ['[8*]CC=C', '[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nnnn1C'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC=C', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
CN(CCN1CCCC1=O)C(=O)Cc1ccc(F)cc1F | {
"ESOL (logS)": -6.2456684,
"LogP": 1.5880999999999994,
"Molecular Weight": 296.31699999999995,
"QED": 0.8276671631487098
} | C15H18F2N2O2 | ['[5*]N([5*])C', '[4*]CC[8*]', '[10*]N1CCCC1=O', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CCc1nnc(NC(=O)c2cn(C)nc2-c2ccc(F)cc2F)s1 | {
"ESOL (logS)": -6.413914200000002,
"LogP": 3.031500000000001,
"Molecular Weight": 349.36600000000004,
"QED": 0.7857385179283308
} | C15H13F2N5OS | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccc(F)cc1F', ['14', '16']]] |
CCN(CC)C(=O)CSc1nnc(C)n1-c1ccccc1 | {
"ESOL (logS)": -7.4352164,
"LogP": 2.53622,
"Molecular Weight": 304.419,
"QED": 0.7696167996235745
} | C15H20N4OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1C', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
COc1ccc2cc3[n+](c4c2c1N(CCN(C)C)C=C4)CCc1cc2c(cc1-3)OCO2.[Cl-] | {
"ESOL (logS)": -5.551834800000002,
"LogP": 0.44400000000000084,
"Molecular Weight": 451.9540000000003,
"QED": 0.5383161974880938
} | C25H26ClN3O3 | ['[3*]OC', '[5*]N1C=Cc2c3c1c([16*])ccc3cc1[n+]2CCc2cc3c(cc2-1)OCO3', '[4*]CC[4*]', '[5*]N(C)C', '[Cl-]'] | [['[3*]OC', '[5*]N1C=Cc2c3c1c([16*])ccc3cc1[n+]2CCc2cc3c(cc2-1)OCO3', ['3', '16']], ['[4*]CC[4*]', '[5*]N1C=Cc2c3c1c([16*])ccc3cc1[n+]2CCc2cc3c(cc2-1)OCO3', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']]] |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCC#Cc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(O)[C@@H]1O | {
"ESOL (logS)": -3.576653800000003,
"LogP": -3.997599999999997,
"Molecular Weight": 569.5390000000003,
"QED": 0.08113154057386543
} | C23H27N11O7 | ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])C(O)[C@@H]1O', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC#Cc1nc2c(N)ncnc2n1[9*]', '[13*][C@@H]1O[C@H]([13*])C(O)[C@@H]1O', '[8*]CO'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC#Cc1nc2c(N)ncnc2n1[9*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])C(O)[C@@H]1O', ['8', '13']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])C(O)[C@@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])C(O)[C@@H]1O', ['9', '13']], ['[4*... |
CCOC1=NC(=O)C2(CC(C)(C)Oc3ccc(F)cc32)N1 | {
"ESOL (logS)": -3.3880940000000006,
"LogP": 2.1044,
"Molecular Weight": 292.31,
"QED": 0.8609009912180745
} | C15H17FN2O3 | ['[4*]CC', '[3*]OC1=NC(=O)C2(CC(C)(C)Oc3ccc(F)cc32)N1'] | [['[3*]OC1=NC(=O)C2(CC(C)(C)Oc3ccc(F)cc32)N1', '[4*]CC', ['3', '4']]] |
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3sc4ccccc4c3Cl)cc2)nc(OC)n1 | {
"ESOL (logS)": -10.427619,
"LogP": 4.289500000000002,
"Molecular Weight": 564.0700000000002,
"QED": 0.28165557196830177
} | C22H18ClN5O5S3 | ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]NC(=S)N[5*]', '[1*]C([6*])=O', '[14*]c1sc2ccccc2c1Cl', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]NC(=S)N[5*]', '[12*]S(=O)(=O)c1... |
CCN1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1 | {
"ESOL (logS)": -7.348320000000002,
"LogP": 2.3907,
"Molecular Weight": 424.54500000000036,
"QED": 0.546130959841688
} | C24H32N4O3 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([6*])=O', '[9*]n1cc([16*])c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCCCC1', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']]] |
CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)O | {
"ESOL (logS)": -6.650331000000001,
"LogP": 2.351,
"Molecular Weight": 305.35500000000013,
"QED": 0.9198318344288358
} | C15H15NO4S | ['[12*]S(C)(=O)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
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