smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc([C@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@@H](C)[C@@H]2C)ccc1O | {
"ESOL (logS)": -7.119197400000004,
"LogP": 4.199800000000004,
"Molecular Weight": 344.4070000000001,
"QED": 0.8698961948673772
} | C20H24O5 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[13*][C@@H]1O[C@H]([13*])[C@@H](C)[C@@H]1C', '[16*]c1ccc(O)c([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[13*][C@@H]1O[C@H]([13*])[C@@H](C)[C@@H]1C', '[16*]c1ccc(O)c([16*])c1', ['13', '16']], ['[13*][C@@H]1O[C@H]([13*])[C@@H](C)[C@@H]1C', '[16*]c1ccc(O)c([16*])c1', ['13', '16']]] |
CC[C@@H](NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1c(C)nn(C)c1C | {
"ESOL (logS)": -7.591078600000001,
"LogP": 1.2959400000000008,
"Molecular Weight": 357.52200000000016,
"QED": 0.7000527636225248
} | C21H33N4O+ | ['[4*][C@@H]([8*])CC', '[5*]N[5*]', '[4*]C[8*]', '[5*][NH+]1C[C@@H](O)C[C@@H]1[13*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1c(C)nn(C)c1C'] | [['[4*][C@@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1C[C@@H](O)C[C@@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1C[C@@H](O)C[C@@H]1[13*]', ['8', '13']], ['[4*][C@@H]([8*])CC', '[16*]c1c(C)nn(C)c1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16'... |
COc1ccc(N2C(=O)C(CC(=O)N[C@@H]3C(=O)N4C(C(=O)[O-])=C(COC(C)=O)CS[C@H]34)C2c2ccc([N+](=O)[O-])cc2)cc1.[Na+] | {
"ESOL (logS)": -8.901232600000007,
"LogP": -2.3313999999999933,
"Molecular Weight": 632.5830000000004,
"QED": 0.09727282364300151
} | C28H25N4NaO10S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)C([15*])C1[13*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC1=C(C(=O)[O-])N2C(=O)[C@@H]([15*])[C@H]2SC1', '[3*]O[3*]', '[1*]C(C)=O', '[16*]c1ccc([N+](=O)[O-])cc1', '[Na+]'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC1=C(C(=O)[O-])N2C(=O)[C@@H]([15*])[C@H]2SC1', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[4*]CC1=C(C(=O)[O-])N2C(=O)[C@@H]([15*])[C@H]2SC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[10... |
FC(F)(F)c1cccc2c1CCNC2c1cncnc1 | {
"ESOL (logS)": -3.767658,
"LogP": 2.7305,
"Molecular Weight": 279.265,
"QED": 0.8718865391940255
} | C14H12F3N3 | ['[8*]C(F)(F)F', '[16*]c1cccc2c1CCNC2c1cncnc1'] | [['[8*]C(F)(F)F', '[16*]c1cccc2c1CCNC2c1cncnc1', ['8', '16']]] |
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(F)cc1)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@... | {
"ESOL (logS)": -58.12844120000004,
"LogP": -10.28295999999992,
"Molecular Weight": 2284.6299999999983,
"QED": 0.016357107792591852
} | C100H167FN32O28 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O... | [['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5... |
CCN(CCO)C(=O)NCc1cccc(CN2CCOCC2)c1 | {
"ESOL (logS)": -7.273648199999999,
"LogP": 1.0425999999999993,
"Molecular Weight": 321.4210000000001,
"QED": 0.7875854032140203
} | C17H27N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[... |
Cc1cccc(NC(=O)c2cnc3[nH]ccc3c2)c1 | {
"ESOL (logS)": -4.5818724,
"LogP": 3.1236200000000007,
"Molecular Weight": 251.28900000000004,
"QED": 0.7347905446305474
} | C15H13N3O | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2[nH]ccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2[nH]ccc2c1', ['6', '16']]] |
Cc1ccc(NC(=O)c2ccc3c(c2)SCC(=O)N3)cc1 | {
"ESOL (logS)": -4.913533000000001,
"LogP": 3.291520000000001,
"Molecular Weight": 298.367,
"QED": 0.8941530290308475
} | C16H14N2O2S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)SCC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)SCC(=O)N2', ['6', '16']]] |
CCCCNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 | {
"ESOL (logS)": -5.1072072,
"LogP": 0.2948000000000003,
"Molecular Weight": 297.336,
"QED": 0.5438031873802437
} | C12H15N3O4S | ['[4*]CCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1', ['5', '12']]] |
C#Cc1cccc(NC(=O)CCCC(=O)c2ccc(F)cc2)c1 | {
"ESOL (logS)": -8.393089,
"LogP": 3.798700000000002,
"Molecular Weight": 309.34,
"QED": 0.6514751720532955
} | C19H16FNO2 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C(=O)CCCC([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CCCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[1*]C(=O)CCCC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
O=C(OC1=CC=CC2N=CC=C12)c1c(F)cccc1F | {
"ESOL (logS)": -4.677536600000001,
"LogP": 2.9547000000000008,
"Molecular Weight": 273.238,
"QED": 0.7769643581376752
} | C15H9F2NO2 | ['[1*]C([6*])=O', '[3*]OC1=CC=CC2N=CC=C12', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[3*]OC1=CC=CC2N=CC=C12', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
O=C(O)C(=O)/C=C(\O)c1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -4.5312974,
"LogP": 1.1474,
"Molecular Weight": 237.167,
"QED": 0.2663762805272124
} | C10H7NO6 | ['[7*]=CC(=O)C(=O)O', '[7*]=C(O)c1ccccc1[N+](=O)[O-]'] | [['[7*]=CC(=O)C(=O)O', '[7*]=C(O)c1ccccc1[N+](=O)[O-]', ['7', '7']]] |
Cn1cnnc1C1CCCN(Cc2ccc(F)c(Cl)c2)C1 | {
"ESOL (logS)": -5.592421600000001,
"LogP": 2.9872000000000014,
"Molecular Weight": 308.788,
"QED": 0.8739205432618814
} | C15H18ClFN4 | ['[14*]c1nncn1C', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)c(Cl)c1', ['8', '16']], ['[14*]c1nncn1C', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[... | {
"ESOL (logS)": -58.072208100000054,
"LogP": -5.77542999999991,
"Molecular Weight": 2339.7949999999996,
"QED": 0.01666520610052984
} | C109H171N27O28S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCC[C@H]1[13*]', ['... |
CCc1cccc(C)c1NC(=O)c1cc2c([nH]c1=O)CCCC2 | {
"ESOL (logS)": -5.847858000000001,
"LogP": 3.3768200000000013,
"Molecular Weight": 310.3970000000001,
"QED": 0.9126887043726797
} | C19H22N2O2 | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCCC2', ['6', '16']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
CCCC=CCSSCC=CCCC | {
"ESOL (logS)": -10.997392400000003,
"LogP": 5.0804000000000045,
"Molecular Weight": 230.44199999999998,
"QED": 0.30763095788322375
} | C12H22S2 | ['[7*]=CCCC', '[4*]CC=[7*]', '[11*]SS[11*]', '[4*]CC=[7*]', '[7*]=CCCC'] | [['[4*]CC=[7*]', '[11*]SS[11*]', ['4', '11']], ['[4*]CC=[7*]', '[11*]SS[11*]', ['4', '11']], ['[7*]=CCCC', '[4*]CC=[7*]', ['7', '7']], ['[4*]CC=[7*]', '[7*]=CCCC', ['7', '7']]] |
CCc1noc(CC)c1CNC(=O)Nc1cccc(OC(F)F)c1 | {
"ESOL (logS)": -9.0730954,
"LogP": 3.722500000000002,
"Molecular Weight": 339.34200000000004,
"QED": 0.8058844327013698
} | C16H19F2N3O3 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[1... |
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1 | {
"ESOL (logS)": -9.097064000000003,
"LogP": 4.0273800000000035,
"Molecular Weight": 431.58300000000025,
"QED": 0.7476519463290086
} | C21H25N3O3S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCC(C)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCC(C)C2', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C1CC1c1ccc(F)cc1 | {
"ESOL (logS)": -5.3847842,
"LogP": 2.7375000000000007,
"Molecular Weight": 311.31600000000003,
"QED": 0.6952675858538928
} | C17H14FN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', '[15*]C1CC1[15*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccc(F)cc1', ['15', '16']]] |
O=C(NC(C1CC1)C1CC1)c1nc2ncc(Br)cn2n1 | {
"ESOL (logS)": -5.6256726,
"LogP": 1.8052,
"Molecular Weight": 336.193,
"QED": 0.9242319004092059
} | C13H14BrN5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1', '[14*]c1nc2ncc(Br)cn2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ncc(Br)cn2n1', ['6', '14']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']]] |
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -4.880754600000001,
"LogP": 3.045680000000001,
"Molecular Weight": 339.35100000000006,
"QED": 0.652997118854786
} | C18H17N3O4 | ['[15*][C@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[15*][C@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2', '[16*]c1ccccc1[N+](=O)[O-]', ['15', '16']]] |
CC(C1CC1)N(CCC#N)C(=O)CCc1ccsc1 | {
"ESOL (logS)": -8.565243400000002,
"LogP": 3.2214800000000023,
"Molecular Weight": 276.405,
"QED": 0.7671913763937873
} | C15H20N2OS | ['[4*]C([8*])C', '[15*]C1CC1', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C(=O)CC[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1ccsc1', ['8', '16']]] |
O=C1CCC(C(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)CN1 | {
"ESOL (logS)": -5.675402000000001,
"LogP": 1.5438999999999998,
"Molecular Weight": 349.4750000000002,
"QED": 0.8369906737274269
} | C19H31N3O3 | ['[15*]C1CCC(=O)NC1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[8*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCC(=O)NC1', ['6', '15']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
COCCCCCNC(=O)c1cc(C)nc2cc(F)ccc12 | {
"ESOL (logS)": -8.6772196,
"LogP": 3.2288200000000016,
"Molecular Weight": 304.36500000000007,
"QED": 0.7990335156820743
} | C17H21FN2O2 | ['[3*]OC', '[4*]CCCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)nc2cc(F)ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCCCC[4*]', ['3', '4']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2cc(F)ccc12', ['6', '16']]] |
CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1ccccc1F | {
"ESOL (logS)": -7.601655600000002,
"LogP": 4.050600000000003,
"Molecular Weight": 405.4480000000001,
"QED": 0.7118358937924057
} | C24H21F2N3O | ['[13*]C1CN=C(c2ccccc2F)c2ccccc2N1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]C[8*]', '[13*]C1CN=C(c2ccccc2F)c2ccccc2N1C', ['8', '13']]] |
CCN(CCO)C(=O)c1cc(N)cc(OC)c1OC | {
"ESOL (logS)": -5.947992599999999,
"LogP": 0.7403999999999996,
"Molecular Weight": 268.313,
"QED": 0.7432830252677916
} | C13H20N2O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[16*]c1cc(N)cc([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(N)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(N)cc([16*])c1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(N)cc([16*])c1[16*]', ['6', '16']]] |
NC1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1 | {
"ESOL (logS)": -4.729208400000001,
"LogP": 4.014900000000003,
"Molecular Weight": 293.197,
"QED": 0.8602814908127778
} | C15H14Cl2N2 | ['[5*]N1CC(N)Cc2ccccc21', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[5*]N1CC(N)Cc2ccccc21', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']]] |
CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1 | {
"ESOL (logS)": -13.907613200000002,
"LogP": 4.233400000000002,
"Molecular Weight": 555.5760000000004,
"QED": 0.16693168144936038
} | C26H34N7O5P | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)[C@@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', '[15*][C@@H]1C=C[C@H]([15*])C1', '[9*]n1cnc2c([14*])nc(N)nc21', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H](C)NP(=O)(O[3*])O[3*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)[C@@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@@H](C)NP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc(N)nc21', ['5', '14']], ['[5*]N[5*]', ... |
CNC(=O)c1nn(C)cc1NC(=O)c1cc(C)ccc1C | {
"ESOL (logS)": -4.4780462,
"LogP": 1.6488399999999996,
"Molecular Weight": 286.33500000000004,
"QED": 0.9004394618339812
} | C15H18N4O2 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)ccc1C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nn(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']]] |
CC[n+]1ccccc1/C=C1\Sc2ccc(C)cc2N1C | {
"ESOL (logS)": -5.366243600000002,
"LogP": 3.842920000000003,
"Molecular Weight": 283.42,
"QED": 0.7730529166299543
} | C17H19N2S+ | ['CC[n+]1ccccc1/C=C1\\Sc2ccc(C)cc2N1C'] | [] |
CC(C)(C)C(=O)NCCn1c(=O)oc2cc(Cl)ccc21 | {
"ESOL (logS)": -5.0883008,
"LogP": 2.4102000000000006,
"Molecular Weight": 296.754,
"QED": 0.945764281676879
} | C14H17ClN2O3 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1c(=O)oc2cc(Cl)ccc21'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c(=O)oc2cc(Cl)ccc21', ['8', '9']]] |
CN(C(=O)COC(=O)c1ccc(N2CCOC2=O)cc1)C1CC1 | {
"ESOL (logS)": -6.078743800000001,
"LogP": 1.4208,
"Molecular Weight": 318.32900000000006,
"QED": 0.7675360861516652
} | C16H18N2O5 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1CCOC1=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1CCOC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
COc1ccc(/C=C(\C#N)c2ccccc2C#N)cc1 | {
"ESOL (logS)": -5.763403,
"LogP": 3.6310600000000024,
"Molecular Weight": 260.296,
"QED": 0.625092051496888
} | C17H12N2O | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[7*]=C(C#N)c1ccccc1C#N'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C(C#N)c1ccccc1C#N', ['7', '7']]] |
COC(=O)NCC(=O)NC1CCSc2ccc(Cl)cc21 | {
"ESOL (logS)": -5.0956558,
"LogP": 2.3491,
"Molecular Weight": 314.79400000000004,
"QED": 0.8984368497760903
} | C13H15ClN2O3S | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]NC1CCSc2ccc(Cl)cc21'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]NC1CCSc2ccc(Cl)cc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']]] |
COc1ccc(C#Cc2ccc(C(F)(F)F)cc2)c(CC(C)N(C)CCc2ccc(OC)c(OC)c2)c1 | {
"ESOL (logS)": -13.336815800000007,
"LogP": 6.2365000000000075,
"Molecular Weight": 511.58400000000034,
"QED": 0.3185785485106282
} | C30H32F3NO3 | ['[3*]OC', '[16*]c1ccc(C#Cc2ccc([16*])cc2[16*])cc1', '[8*]C(F)(F)F', '[4*]C(C)C[8*]', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(C#Cc2ccc([16*])cc2[16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C)C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]C(F)(F)F', '[16*]c1ccc(C#Cc2ccc([16*])cc2[1... |
Cc1cc2c3c([nH]c2cc1S(=O)(=O)NCCc1ccc(Cl)cc1)CCCC3=O | {
"ESOL (logS)": -8.421889600000004,
"LogP": 4.1697200000000025,
"Molecular Weight": 416.93000000000023,
"QED": 0.6546768140295495
} | C21H21ClN2O3S | ['[12*]S(=O)(=O)c1cc2[nH]c3c(c2cc1C)C(=O)CCC3', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc2[nH]c3c(c2cc1C)C(=O)CCC3', ['5', '12']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COC(=O)c1cccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1 | {
"ESOL (logS)": -7.178470600000002,
"LogP": 3.0740000000000007,
"Molecular Weight": 338.3630000000001,
"QED": 0.820686500239239
} | C19H18N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1'... |
COc1c(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc(C)nc1C | {
"ESOL (logS)": -8.824024800000002,
"LogP": 4.133140000000002,
"Molecular Weight": 387.4430000000001,
"QED": 0.5352595753401472
} | C22H21N5O2 | ['[3*]OC', '[16*]c1cc(C)nc(C)c1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc(C)nc(C)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(C)nc(C)c1[16*]', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nn[nH]n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
Cc1cc(SCC(=O)NC(C)(C)C)nc(C(C)C)n1 | {
"ESOL (logS)": -6.051423600000001,
"LogP": 2.9152200000000015,
"Molecular Weight": 281.425,
"QED": 0.6808150661131317
} | C14H23N3OS | ['[14*]c1cc(C)nc([14*])n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[14*]c1cc(C)nc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1cc(C)nc([14*])n1', ['11', '14']]] |
COc1ccc(N2CCN(c3ncnc4c3nnn4C)CC2)cc1 | {
"ESOL (logS)": -4.2382362,
"LogP": 1.0934999999999995,
"Molecular Weight": 325.37600000000015,
"QED": 0.713624029589628
} | C16H19N7O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[14*]c1ncnc2c1nnn2C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc2c1nnn2C', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC[C@H](NC(=O)c1c(S)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | {
"ESOL (logS)": -9.506000200000003,
"LogP": 6.0716000000000045,
"Molecular Weight": 398.5310000000001,
"QED": 0.4005979581248377
} | C25H22N2OS | ['[4*][C@H]([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccccc2c([16*])c1S', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2c([16*])c1S', ['6', '16']], ['[4*][C@H]([8*])CC', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc2ccccc2c([16*])c1S', '[16*]c1ccccc1', ['14', '16']]] |
C[C@@H](O)[C@H](NC(=O)[C@@H]1CSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O | {
"ESOL (logS)": -16.0536784,
"LogP": -1.3612999999999968,
"Molecular Weight": 1001.1769999999998,
"QED": 0.05440281307255258
} | C49H64N10O11S | ['[4*][C@H](C(=O)O)[C@@H](C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CSC[C@@H]([15*])C(=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', '[5*]N[5*]', '[1*]C(=O)[C@H](N)C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]CCCCN', '[8*][C@... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C(=O)O)[C@@H](C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1CSC[C@@H]([15*])C(=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', ['5', '15']], ['[1*]C([6*])=O', '[13*... |
CCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2nc3ccccc3s2)CC1 | {
"ESOL (logS)": -9.521859600000003,
"LogP": 3.2959200000000024,
"Molecular Weight": 497.6500000000003,
"QED": 0.38371512148930353
} | C23H27N7O2S2 | ['[4*]C([8*])CC', '[9*]n1nnnc1[14*]', '[8*]CS(=O)(=O)c1ccc(C)cc1', '[5*]N1CCN([5*])CC1', '[14*]c1nc2ccccc2s1'] | [['[4*]C([8*])CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[8*]CS(=O)(=O)c1ccc(C)cc1', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C([8*])CC', '[9*]n1nnnc1[14*]', ['8', '14']]] |
Cc1ncc(C(C)NCc2cccc(Cn3ccnc3)c2)s1 | {
"ESOL (logS)": -8.055826,
"LogP": 3.5471200000000023,
"Molecular Weight": 312.442,
"QED": 0.7567424818440748
} | C17H20N4S | ['[14*]c1cnc(C)s1', '[4*]C([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C([8*])C', '[14*]c1cnc(C)s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
N#Cc1cc(CNC(=O)c2cccc(N)c2)ccc1F | {
"ESOL (logS)": -4.791565199999999,
"LogP": 2.20958,
"Molecular Weight": 269.279,
"QED": 0.838330984186762
} | C15H12FN3O | ['[16*]c1ccc(F)c(C#N)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(N)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c(C#N)c1', ['8', '16']]] |
CCc1cc(Nc2cc(=O)n(CCN3CCN(C(=O)c4ccccc4)CC3)c(=O)[nH]2)ccc1C | {
"ESOL (logS)": -8.997391800000003,
"LogP": 2.60902,
"Molecular Weight": 461.5660000000002,
"QED": 0.564585830626466
} | C26H31N5O3 | ['[8*]CC', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[9*]n1c(=O)cc([14*])[nH]c1=O', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(=O)cc([14*])[nH]c1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c(=O)cc([14*])[nH]c1=O', ['8',... |
COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)c1 | {
"ESOL (logS)": -7.9912328000000015,
"LogP": 2.2460999999999993,
"Molecular Weight": 423.5790000000003,
"QED": 0.761165624963929
} | C21H33N3O4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCN(S(=O)(=O)N2CC(C)CC(C)C2)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCN(S(=O)(=O)N2CC(C)CC(C)C2)CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC1(C(=O)N2CCc3ccccc32)Cc2ccccc2C(=O)O1 | {
"ESOL (logS)": -4.018488800000002,
"LogP": 2.7475000000000014,
"Molecular Weight": 307.3490000000001,
"QED": 0.7611296705524666
} | C19H17NO3 | ['[13*]C1(C)Cc2ccccc2C(=O)O1', '[1*]C([6*])=O', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1(C)Cc2ccccc2C(=O)O1', ['6', '13']]] |
CCCc1nnsc1C(=O)NCC1(O)CCc2ccccc2C1 | {
"ESOL (logS)": -6.481386199999999,
"LogP": 2.1403999999999996,
"Molecular Weight": 331.44100000000003,
"QED": 0.880085556938423
} | C17H21N3O2S | ['[8*]CCC', '[14*]c1nnsc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nnsc1[14*]', ['6', '14']], ['[8*]CCC', '[14*]c1nnsc1[14*]', ['8', '14']], ['[4*]C[8*]', '[15*]C1(O)CCc2ccccc2C1', ['8', '15']]] |
CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C... | {
"ESOL (logS)": -86.67099739999989,
"LogP": -13.303780000000081,
"Molecular Weight": 3151.6739999999913,
"QED": 0.016609675027182823
} | C138H236N44O40 | ['[1*]C(=O)CCCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[... | [['[1*]C(=O)CCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)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*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[... |
CC(C)(C)[C@H]([NH2+]CCC(=O)Nc1cc(N)ccc1F)c1ccccc1 | {
"ESOL (logS)": -8.030613800000001,
"LogP": 3.087300000000001,
"Molecular Weight": 344.45400000000006,
"QED": 0.7047927599186046
} | C20H27FN3O+ | ['[4*][C@H]([8*])C(C)(C)C', '[5*][NH2+][5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1cc(N)ccc1F', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C(C)(C)C', '[5*][NH2+][5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(N)ccc1F', ['5', '16']], ['[4*][C@H]([8*])C(C)(C)C', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCCCc1noc([C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)n1 | {
"ESOL (logS)": -16.7789344,
"LogP": 2.823500000000001,
"Molecular Weight": 554.5370000000001,
"QED": 0.14212589351268512
} | C24H35N4O9P | ['[8*]CCCCCCC', '[14*]c1noc([14*])n1', '[4*][C@H]([8*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OP(=O)(O)O', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O)O', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CCCCCCC', '[14*]c1noc([14*])n1', ['8', '14']], ... |
O=S(=O)(NCc1nc(-c2cccs2)no1)c1ccccc1 | {
"ESOL (logS)": -6.504832600000001,
"LogP": 2.276600000000001,
"Molecular Weight": 321.38300000000004,
"QED": 0.778984904363636
} | C13H11N3O3S2 | ['[12*]S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
CCCN(CC1CCCCO1)C(=O)c1cnc(C2CCCO2)s1 | {
"ESOL (logS)": -8.200549600000002,
"LogP": 3.4159000000000024,
"Molecular Weight": 338.4730000000001,
"QED": 0.7974069909893152
} | C17H26N2O3S | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCCO1', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
CC(c1ccc(O)cc1)N(C)S(=O)(=O)C(F)F | {
"ESOL (logS)": -5.4013042,
"LogP": 1.9374,
"Molecular Weight": 265.28099999999995,
"QED": 0.9046910197102257
} | C10H13F2NO3S | ['[4*]C([8*])C', '[16*]c1ccc(O)cc1', '[5*]N([5*])C', '[12*]S(=O)(=O)C(F)F'] | [['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)C(F)F', ['5', '12']], ['[4*]C([8*])C', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CC1CN(Cc2nnnn2Cc2ccccc2)C(C)CO1 | {
"ESOL (logS)": -5.0239534,
"LogP": 1.3305999999999993,
"Molecular Weight": 287.3670000000001,
"QED": 0.8489109743856276
} | C15H21N5O | ['[5*]N1CC(C)OCC1C', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CC(C)OCC1C', ['4', '5']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)n1ccc(-c2nnc(NC(=O)c3cccc4ccccc34)o2)n1 | {
"ESOL (logS)": -6.9610286000000015,
"LogP": 3.919500000000002,
"Molecular Weight": 347.37800000000004,
"QED": 0.6045554431844964
} | C19H17N5O2 | ['[8*]C(C)C', '[9*]n1ccc([14*])n1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[8*]C(C)C', '[9*]n1ccc([14*])n1', ['8', '9']], ['[9*]n1ccc([14*])n1', '[14*]c1nnc([14*])o1', ['14', '14']]] |
CNC(=S)N/N=C/c1c2ccccc2c(Cl)c2ccccc12 | {
"ESOL (logS)": -5.655354000000003,
"LogP": 4.074200000000002,
"Molecular Weight": 327.8400000000001,
"QED": 0.32220714659439964
} | C17H14ClN3S | ['CNC(=S)N/N=C/c1c2ccccc2c(Cl)c2ccccc12'] | [] |
COc1ccc(NC(=O)NC2CCN(CCc3c[nH]c4ccccc34)CC2)cc1 | {
"ESOL (logS)": -8.840731600000002,
"LogP": 4.005100000000002,
"Molecular Weight": 392.5030000000001,
"QED": 0.5937520229130621
} | C23H28N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1c[nH]... |
Cc1ccnc(Oc2ccc(-c3cc4c(cc3F)ncc3nc(C)n(C5CCN(C(N)=O)CC5)c34)c(F)c2)n1 | {
"ESOL (logS)": -8.985213400000006,
"LogP": 5.444440000000005,
"Molecular Weight": 529.5510000000004,
"QED": 0.3316380648784557
} | C28H25F2N7O2 | ['[14*]c1nccc(C)n1', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[9*]n1c(C)nc2cnc3cc(F)c([16*])cc3c21', '[5*]N1CCC([15*])CC1', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1nccc(C)n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[9*]n1c(C)nc2cnc3cc(F)c([16*])cc3c21', '[5*]N1CCC([15*])CC1', ['9', '15']], ['[16*]c1ccc([16*])c(F)c1', '[9*]n1c(C)nc2cnc3cc(F)c([16*])cc3c21', ['16', '16']]] |
COc1cccc(CNc2cnn(CC(F)(F)F)c2)c1OC | {
"ESOL (logS)": -7.77589,
"LogP": 3.074700000000001,
"Molecular Weight": 315.2950000000001,
"QED": 0.8898237544486548
} | C14H16F3N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(F)(F)F', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(F)(F)F', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1[16*]', ['8', '16']]] |
Cn1c(=O)n(CCN2CCOCC2)c(=O)c2c1nc1n2CCN1c1ccc(Oc2ccccc2)cc1 | {
"ESOL (logS)": -8.0179246,
"LogP": 2.1728999999999994,
"Molecular Weight": 488.54800000000023,
"QED": 0.41119311776262124
} | C26H28N6O4 | ['[5*]N1CCn2c1nc1c2c(=O)n([9*])c(=O)n1C', '[4*]CC[8*]', '[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCn2c1nc1c2c(=O)n([9*])c(=O)n1C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[5*]N1CCn2c1nc1c2c(=O)n([9*])c(=O)n1C', ['8', '9']]] |
CCCCCOc1ccc(-c2nc(CNCCC3CCCN3C)co2)cc1 | {
"ESOL (logS)": -12.712690000000006,
"LogP": 4.484500000000004,
"Molecular Weight": 371.52500000000015,
"QED": 0.5901174627475495
} | C22H33N3O2 | ['[4*]CCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[13*]C1CCCN1C'] | [['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[13*]C1CCCN1C', ['8', '13']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc([16*])cc1', [... |
Cc1ccc(C(C)(O)CNC(=O)Cc2ccc[nH]2)o1 | {
"ESOL (logS)": -5.704303400000001,
"LogP": 1.48252,
"Molecular Weight": 262.309,
"QED": 0.7634285901003152
} | C14H18N2O3 | ['[14*]c1ccc(C)o1', '[4*]CC([8*])(C)O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)O', '[14*]c1ccc(C)o1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']]] |
N#Cc1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1 | {
"ESOL (logS)": -9.3937868,
"LogP": 3.574480000000002,
"Molecular Weight": 395.4620000000001,
"QED": 0.3644725989774804
} | C25H21N3O2 | ['[7*]=Cc1ccc(C#N)cc1', '[1*]C(=O)C(=[7*])C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(=[7*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=[7*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1ccc(C#N)cc1', '[1*]C(=O)C(=[7*])C([1*])=O', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]',... |
COc1ccc(-n2nc3c(c2NC(=O)C(C)C)CSC3)cc1 | {
"ESOL (logS)": -6.401952800000001,
"LogP": 3.2222000000000017,
"Molecular Weight": 317.41400000000004,
"QED": 0.9404691014431473
} | C16H19N3O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nc2c(c1[14*])CSC2', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nc2c(c1[14*])CSC2', ['5', '14']], ['[9*]n1nc2c(c1[14*])CSC2', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)NC(=O)Nc1ccc(CC(=O)Nc2ccccc2F)cc1 | {
"ESOL (logS)": -7.480309000000001,
"LogP": 3.5368000000000013,
"Molecular Weight": 329.375,
"QED": 0.7850965300519998
} | C18H20FN3O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8',... |
COc1ccc(S(=O)(=O)N2Cc3nccnc3C[C@@H]2C(=O)NO)cc1 | {
"ESOL (logS)": -4.5320806000000005,
"LogP": 0.10619999999999996,
"Molecular Weight": 364.3830000000001,
"QED": 0.5829656205284932
} | C15H16N4O5S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1Cc2nccnc2C[C@@H]1[13*]', '[6*]C(=O)NO'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1Cc2nccnc2C[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(=O)NO', '[5*]N1Cc2nccnc2C[C@@H]1[13*]', ['6', '13']]] |
Cc1cc(CN[C@@H](C)C#N)cc(C)c1F | {
"ESOL (logS)": -4.680695399999999,
"LogP": 2.4442200000000005,
"Molecular Weight": 206.26399999999998,
"QED": 0.8241155602267244
} | C12H15FN2 | ['[16*]c1cc(C)c(F)c(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[4*][C@@H](C)C#N'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C)C#N', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(C)c(F)c(C)c1', ['8', '16']]] |
CC(C)(C)OC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCCC2)cc1 | {
"ESOL (logS)": -9.283499600000004,
"LogP": 4.293200000000004,
"Molecular Weight": 466.5780000000004,
"QED": 0.6133780938133391
} | C27H34N2O5 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc([16*])cc1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']]] |
Cc1c(/C=N/Nc2ccc(C(=O)O)cc2)c2ccccc2n1C | {
"ESOL (logS)": -6.597068200000002,
"LogP": 3.6309200000000015,
"Molecular Weight": 307.35300000000007,
"QED": 0.5711246468016848
} | C18H17N3O2 | ['[16*]c1ccc(N/N=C/c2c(C)n(C)c3ccccc23)cc1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc(N/N=C/c2c(C)n(C)c3ccccc23)cc1', ['6', '16']]] |
CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCc1cccc(Oc3ccc(F)cc3)c1)CC2 | {
"ESOL (logS)": -14.156670200000004,
"LogP": 6.092600000000005,
"Molecular Weight": 549.7310000000001,
"QED": 0.38953437915126093
} | C33H44FN3O3 | ['[8*]CCCC', '[5*]N1CCC2(CC1)C(=O)N[C@@H]([13*])C(=O)N2[10*]', '[8*]C[8*]', '[15*]C1CCCCC1', '[4*]CC[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCC2(CC1)C(=O)N[C@@H]([13*])C(=O)N2[10*]', ['4', '5']], ['[8*]CCCC', '[5*]N1CCC2(CC1)C(=O)N[C@@H]([13*])C(=O)N2[10*]', ['8', '10']], ['[8*]C[8*]', '[5*]N1CCC2(CC1)C(=O)N[C@@H]([13*])C(=O)N2[10*]', ... |
CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(-c4cnc(O)nc4O)cc2)c(O)c13 | {
"ESOL (logS)": -7.388019600000002,
"LogP": 2.2150000000000003,
"Molecular Weight": 544.6080000000003,
"QED": 0.32497928451013625
} | C30H32N4O6 | ['[16*]c1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1cnc(O)nc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cnc(O)nc1O', ['16', '16']]] |
CC(=O)O[C@H]1C[C@]2(C)O[C@@]23C(=O)C=C(C)C3[C@H]2OC(=O)[C@H](C)[C@H]12 | {
"ESOL (logS)": -2.9087262000000003,
"LogP": 1.1724,
"Molecular Weight": 320.34100000000007,
"QED": 0.5327264669259613
} | C17H20O6 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C[C@]2(C)O[C@@]23C(=O)C=C(C)C3[C@H]2OC(=O)[C@H](C)[C@@H]21'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C[C@]2(C)O[C@@]23C(=O)C=C(C)C3[C@H]2OC(=O)[C@H](C)[C@@H]21', ['3', '15']]] |
COc1ccccc1-c1ccc2c(c1)C(C)=CC(C)(C)N2 | {
"ESOL (logS)": -5.985022600000002,
"LogP": 4.969600000000003,
"Molecular Weight": 279.383,
"QED": 0.8376811136857468
} | C19H21NO | ['[3*]OC', '[16*]c1ccccc1[16*]', '[16*]c1ccc2c(c1)C(C)=CC(C)(C)N2'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccc2c(c1)C(C)=CC(C)(C)N2', ['16', '16']]] |
CCOc1nnc(CN2CCC(Oc3c(C)cccc3C)CC2)s1 | {
"ESOL (logS)": -8.304536000000002,
"LogP": 3.5970400000000025,
"Molecular Weight": 347.48400000000015,
"QED": 0.7989494645606598
} | C18H25N3O2S | ['[4*]CC', '[3*]O[3*]', '[14*]c1nnc([14*])s1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1c(C)cccc1C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nnc([14*])s1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COc1cc(N)c(NC(=O)COc2ccccc2OC)cc1OC | {
"ESOL (logS)": -8.009230200000001,
"LogP": 2.3121,
"Molecular Weight": 332.3560000000001,
"QED": 0.7560688583551628
} | C17H20N2O5 | ['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16... |
CCCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 | {
"ESOL (logS)": -10.7199272,
"LogP": 1.9770999999999999,
"Molecular Weight": 445.5410000000001,
"QED": 0.42636150214378665
} | C22H27N3O5S | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)CC([15*])C1=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1C(=O)CC([15*])C1=O', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']], ['[10*]N1C(=O)CC([15*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc5c(c4Oc4ccc(cc4)C[C@@H]3N(C(C)=O)CC2)OCO5)CCN1C | {
"ESOL (logS)": -7.921540400000007,
"LogP": 6.4876000000000085,
"Molecular Weight": 620.702,
"QED": 0.2585312595431767
} | C37H36N2O7 | ['[3*]OC', '[5*]N1CCc2cc([16*])c3cc2[C@@H]1Cc1ccc(cc1)Oc1c2c(cc4c1[C@@H](Cc1ccc(O)c(c1)O3)N(C)CC4)OCO2', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])c3cc2[C@@H]1Cc1ccc(cc1)Oc1c2c(cc4c1[C@@H](Cc1ccc(O)c(c1)O3)N(C)CC4)OCO2', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c3cc2[C@@H]1Cc1ccc(cc1)Oc1c2c(cc4c1[C@@H](Cc1ccc(O)c(c1)O3)N(C)CC4)OCO2', ['3', '16']]] |
CC1CN(C(=O)Cn2nc3n(c2=O)CCCCC3)c2ccccc21 | {
"ESOL (logS)": -4.224224999999999,
"LogP": 1.921499999999999,
"Molecular Weight": 326.4,
"QED": 0.8470013772721278
} | C18H22N4O2 | ['[5*]N1CC(C)c2ccccc21', '[1*]C(=O)C[8*]', '[9*]n1nc2n(c1=O)CCCCC2'] | [['[1*]C(=O)C[8*]', '[5*]N1CC(C)c2ccccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc2n(c1=O)CCCCC2', ['8', '9']]] |
N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4cccc(C(=O)O)c4)ccc3c2)cc1 | {
"ESOL (logS)": -11.071703100000002,
"LogP": 3.184570000000001,
"Molecular Weight": 541.5200000000003,
"QED": 0.09080415217694962
} | C28H23N5O7 | ['[5*]NC(=N)N', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[14*]c1ccc2cc([16*])ccc2n1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC(=O)O', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc2cc([16*])ccc2n1', ['3', '16']], ['[4*]CC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]NC(=N)N', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '... |
CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O | {
"ESOL (logS)": -4.495314799999999,
"LogP": 1.4228999999999994,
"Molecular Weight": 333.3690000000001,
"QED": 0.788959999838286
} | C15H15N3O4S | ['[13*]C1Nc2ccccc2C(=O)N1NS(C)(=O)=O', '[16*]c1ccccc1O'] | [['[13*]C1Nc2ccccc2C(=O)N1NS(C)(=O)=O', '[16*]c1ccccc1O', ['13', '16']]] |
O=C(/C=C/c1ccc(F)cc1)NCC1(c2ccccc2)CCOCC1 | {
"ESOL (logS)": -7.7795470000000035,
"LogP": 3.7035000000000027,
"Molecular Weight": 339.4100000000002,
"QED": 0.8436674942401301
} | C21H22FNO2 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', ['7', '7']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccccc1', ['15', '16']]] |
COc1ccc(CNS(=O)(=O)c2cccc(C(=N)N)c2)cc1.Cl | {
"ESOL (logS)": -7.2083805,
"LogP": 1.8795699999999997,
"Molecular Weight": 355.84700000000004,
"QED": 0.5430329514809877
} | C15H18ClN3O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C(=N)N)c1', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C(=N)N)c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCCCCCc1nccnc1OCC | {
"ESOL (logS)": -10.147754800000001,
"LogP": 3.7783000000000033,
"Molecular Weight": 236.35899999999998,
"QED": 0.6119829527560869
} | C14H24N2O | ['[8*]CCCCCCCC', '[14*]c1nccnc1[14*]', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nccnc1[14*]', ['3', '14']], ['[8*]CCCCCCCC', '[14*]c1nccnc1[14*]', ['8', '14']]] |
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1CSCCN)c1cnc(N)s1)C(=O)O | {
"ESOL (logS)": -9.078256200000006,
"LogP": -1.5004999999999953,
"Molecular Weight": 510.5760000000003,
"QED": 0.07528570174547027
} | C15H22N6O8S3 | ['[4*]C(C)(C)C(=O)O', '[1*]C(=O)/C(=N\\O[3*])c1cnc(N)s1', '[5*]N[5*]', '[13*][C@H]1[C@H]([15*])C(=O)N1S(=O)(=O)O', '[4*]C[8*]', '[11*]S[11*]', '[4*]CCN'] | [['[1*]C(=O)/C(=N\\O[3*])c1cnc(N)s1', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)/C(=N\\O[3*])c1cnc(N)s1', '[4*]C(C)(C)C(=O)O', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CCN', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[13*][C@H]1[C@H]([15*])C(=O)N1S(=O)(=O)O', ['5', '15']], ['[4*]C[8*]', '[13*][C@H]1[C@... |
Cc1cccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(C)C3)CC2)c1 | {
"ESOL (logS)": -3.9743740000000005,
"LogP": 1.1478199999999998,
"Molecular Weight": 343.42700000000013,
"QED": 0.8092273827599391
} | C19H25N3O3 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
C=CCCCN(C)C(=O)Nc1ccc(Cn2cccn2)cc1 | {
"ESOL (logS)": -8.723637000000002,
"LogP": 3.3613000000000017,
"Molecular Weight": 298.39,
"QED": 0.6291996647226115
} | C17H22N4O | ['[4*]CCCC=C', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC=C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCn1cnnc1CNC(=O)c1ccccc1COC | {
"ESOL (logS)": -6.450680799999999,
"LogP": 1.3743999999999996,
"Molecular Weight": 274.324,
"QED": 0.8635727556830144
} | C14H18N4O2 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COCC1(O)CCN(C(=O)c2ccccc2C(C)=O)CC1(C)C | {
"ESOL (logS)": -5.797730200000001,
"LogP": 2.1388,
"Molecular Weight": 319.4010000000001,
"QED": 0.8635503363961395
} | C18H25NO4 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC([15*])(O)C(C)(C)C1', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(O)C(C)(C)C1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])(O)C(C)(C)C1', ['8', '15']]] |
CCc1c(C(=O)N2CCCC2(C)C)[nH]c(C)c1C(C)=O | {
"ESOL (logS)": -5.5302696000000005,
"LogP": 3.1027200000000015,
"Molecular Weight": 276.38,
"QED": 0.8624214691621345
} | C16H24N2O2 | ['[8*]CC', '[14*]c1[nH]c(C)c([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC1(C)C', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC1(C)C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '14']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['8', '16']]] |
CCC(c1ccccc1)c1noc(COc2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)n1 | {
"ESOL (logS)": -12.505017600000002,
"LogP": 3.431800000000001,
"Molecular Weight": 487.5780000000002,
"QED": 0.3105763736078683
} | C24H29N3O6S | ['[8*]C([8*])CC', '[16*]c1ccccc1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CCC(C)(C(=O)NO)S(C)(=O)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C([8*])CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C([8*])CC', '[16*]c1ccccc1', ['8', '16']], ['[8*]CCC(C)(C(=O)NO)S(C)(=O)=O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
[C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c(C3(C(F)F)CCS(=O)(=O)CC(N)=N3)c2)nc1 | {
"ESOL (logS)": -6.746596700000001,
"LogP": 2.65989,
"Molecular Weight": 451.43000000000023,
"QED": 0.6931054313700575
} | C19H16F3N5O3S | ['[5*][N+]#[C-]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[13*]C1([13*])CCS(=O)(=O)CC(N)=N1', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*][N+]#[C-]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[8*]C(F)F', '[13*]C1([13*])CCS(=O)(=O)CC(N)=N1', ['8', '13']], ['[13*]C1([13*])CCS(=O)(=O)CC(N)=N1', '[16*... |
CCOC(=O)C1CCCN(C(=O)C2CCC(=O)NC2)C1 | {
"ESOL (logS)": -3.6785170000000003,
"LogP": 0.31430000000000075,
"Molecular Weight": 282.34000000000003,
"QED": 0.7561442343865821
} | C14H22N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[15*]C1CCC(=O)NC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CCC(=O)NC1', ['6', '15']]] |
O=C(Nc1ccc2c(c1)c1ccccc1n2CCO)c1ccccc1C(F)(F)F | {
"ESOL (logS)": -8.1264578,
"LogP": 5.057900000000003,
"Molecular Weight": 398.384,
"QED": 0.5050394036069192
} | C22H17F3N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1c2ccccc2c2cc([16*])ccc21', '[8*]CCO', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c2ccccc2c2cc([16*])ccc21', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CCO', '[9*]n1c2ccccc2c2cc([16*])ccc21', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(=O)c1ccc(C)cc1OCc1csc(C)n1 | {
"ESOL (logS)": -6.387515400000002,
"LogP": 3.541540000000003,
"Molecular Weight": 261.34599999999995,
"QED": 0.7901346872531929
} | C14H15NO2S | ['[6*]C(C)=O', '[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1csc(C)n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
O=C(Nc1ccccc1NC(=O)c1cccc[n+]1[O-])c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.941450400000003,
"LogP": 3.4780000000000015,
"Molecular Weight": 367.79200000000003,
"QED": 0.5465342326312097
} | C19H14ClN3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc[n+]1[O-]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc[n+]1[O-]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
CC(=O)Nc1ccc(NC(=O)CC(C#N)c2cccs2)cc1 | {
"ESOL (logS)": -7.1927308000000005,
"LogP": 3.342480000000001,
"Molecular Weight": 313.382,
"QED": 0.8878223477073915
} | C16H15N3O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC([8*])C#N', '[14*]c1cccs1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CC([8*])C#N', '[14*]c1cccs1', ['8', '14']]] |
COC(=O)Nc1coc(C(=O)Nc2coc(C(N)=O)c2)c1 | {
"ESOL (logS)": -4.90738,
"LogP": 1.4021,
"Molecular Weight": 293.235,
"QED": 0.7787675621595487
} | C12H11N3O6 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([16*])co1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])co1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])co1', ['5', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])co1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])co1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])c... |
O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CCCC1C1CCCC1 | {
"ESOL (logS)": -5.980366200000002,
"LogP": 3.429700000000002,
"Molecular Weight": 326.39600000000013,
"QED": 0.9394669862779538
} | C19H22N2O3 | ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', '[14*]c1ccco1', '[5*]N1CCCC1[13*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', ['6', '16']], ['[5*]N1CCCC1[13*]', '[15*]C1CCCC1', ['13', '15']], ['[14*]c1ccc([16*])c(=O)[nH]1', '[14*]c1ccco1', ['14', '14']]] |
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