smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1Cc1ccccc1 | {
"ESOL (logS)": -5.848497200000001,
"LogP": 2.27182,
"Molecular Weight": 335.36300000000006,
"QED": 0.435119580851445
} | C19H17N3O3 | ['[7*]=Cc1ccc2c(=O)n([9*])c(C)nc2c1', '[7*]=CC(=O)NO', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[7*]=Cc1ccc2c(=O)n([9*])c(C)nc2c1', '[7*]=CC(=O)NO', ['7', '7']], ['[8*]C[8*]', '[7*]=Cc1ccc2c(=O)n([9*])c(C)nc2c1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(C(C)=O)c1nc(-c2nc3c(F)cccc3n2C2CC2)cs1 | {
"ESOL (logS)": -7.129531000000003,
"LogP": 4.006600000000003,
"Molecular Weight": 344.4150000000001,
"QED": 0.7185133871619416
} | C17H17FN4OS | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(C)=O', '[14*]c1csc([14*])n1', '[9*]n1c([14*])nc2c(F)cccc21', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[9*]n1c([14*])nc2c(F)cccc21', '[15*]C1CC1', ['9', '15']], ['[14*]c1csc([14*])n1', '[9*]n1c([14*])nc2c(F)cccc21', ['14', '14']]] |
CNc1cc(C(=O)N2C[C@H](c3cccc(OC)c3)[C@@H]([NH3+])C2)ccn1 | {
"ESOL (logS)": -5.0525896,
"LogP": 0.982,
"Molecular Weight": 327.4080000000001,
"QED": 0.8769887812045553
} | C18H23N4O2+ | ['[5*]NC', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N1C[C@H]([15*])[C@@H]([NH3+])C1', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]([15*])[C@@H]([NH3+])C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]NC', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[5*]N1C[C@H]([15*])[C@@H]([NH3+])C1', '[16*]c1cccc([16*])c1', ['15', '16']]] |
Cc1cc(Sc2nc3ccccc3s2)ccc1NC(=O)c1cc(Cl)cc(Cl)c1O | {
"ESOL (logS)": -9.621639600000004,
"LogP": 7.020620000000003,
"Molecular Weight": 461.3950000000002,
"QED": 0.3428761544993761
} | C21H14Cl2N2O2S2 | ['[16*]c1ccc([16*])c(C)c1', '[11*]S[11*]', '[14*]c1nc2ccccc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1O', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2s1', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])c(C)c1', ['11', '16']]] |
Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4ccc(F)cc4)ncc23)ccn1 | {
"ESOL (logS)": -7.058794600000001,
"LogP": 3.7891200000000014,
"Molecular Weight": 376.3950000000001,
"QED": 0.5049087274543024
} | C20H17FN6O | ['[16*]c1ccnc(C)c1', '[14*]c1cc2[nH]nc([14*])c2cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[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*]', '[14*]c1cc2[nH]nc([14*])c2cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1cc2[nH]nc([14*])c2cn1', '[16*]c1ccnc(C)c1', ['14', '16']]] |
Cc1cc(=O)n(Cc2ccc(C#N)cc2)cc1Br | {
"ESOL (logS)": -4.790281800000001,
"LogP": 2.8392000000000017,
"Molecular Weight": 303.159,
"QED": 0.8561344957621275
} | C14H11BrN2O | ['[9*]n1cc(Br)c(C)cc1=O', '[8*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[8*]C[8*]', '[9*]n1cc(Br)c(C)cc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
CN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1ccc[nH]1 | {
"ESOL (logS)": -2.1180171999999997,
"LogP": 0.4598999999999996,
"Molecular Weight": 233.27100000000002,
"QED": 0.7657938738808918
} | C12H15N3O2 | ['[5*]N1CC[C@H]2[C@H]1CC(=O)N2C', '[1*]C([6*])=O', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@H]2[C@H]1CC(=O)N2C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']]] |
Cc1ccc(CNC(=O)CCc2c(C)nn(-c3ccc(N4CCCC4)nn3)c2C)cc1 | {
"ESOL (logS)": -9.318137800000002,
"LogP": 3.4367600000000023,
"Molecular Weight": 418.54500000000024,
"QED": 0.6361321272099607
} | C24H30N6O | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1nc(C)c([16*])c1C', '[14*]c1ccc([14*])nn1', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[14*]c1ccc([14*])nn1', ['9', '14']]] |
CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CCO)S3(=O)=O)CC2)CC1 | {
"ESOL (logS)": -7.942617800000003,
"LogP": 3.2249000000000017,
"Molecular Weight": 435.63400000000036,
"QED": 0.7713143159534034
} | C23H37N3O3S | ['[8*]C(C)C', '[15*]C1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', '[5*]N1Cc2ccccc2N([5*])S1(=O)=O', '[4*]CCO'] | [['[4*]CCO', '[5*]N1Cc2ccccc2N([5*])S1(=O)=O', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[5*]N1Cc2ccccc2N([5*])S1(=O)=O', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[8*]C(C)C', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
CNC(=O)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 | {
"ESOL (logS)": -4.7422640000000005,
"LogP": 1.9400999999999997,
"Molecular Weight": 299.3550000000001,
"QED": 0.7758515694891481
} | C15H13N3O2S | ['[5*]NC', '[1*]C(=O)C[8*]', '[14*]c1nc2scc([16*])c2c(=O)[nH]1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nc2scc([16*])c2c(=O)[nH]1', ['8', '14']], ['[14*]c1nc2scc([16*])c2c(=O)[nH]1', '[16*]c1ccccc1', ['16', '16']]] |
N#CCCSc1ccccc1NCc1nnc(C2CC2)o1 | {
"ESOL (logS)": -8.6662738,
"LogP": 3.5648800000000014,
"Molecular Weight": 300.3870000000001,
"QED": 0.622162868495102
} | C15H16N4OS | ['[4*]CCC#N', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC#N', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[14*]c1nnc([14*])o1', '[15*]C1CC1', ['14', '15']]] |
COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)c2cc1OCCCN1CCN(C)CC1 | {
"ESOL (logS)": -12.966717600000004,
"LogP": 5.814100000000006,
"Molecular Weight": 558.6830000000002,
"QED": 0.22718327044960815
} | C30H31FN6O2S | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[14*]c1nc2ccccc2s1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCN(C)CC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c... |
Cc1cccc(OCCn2c(CNC(=O)C3CC3)nc3ccccc32)c1 | {
"ESOL (logS)": -9.029940400000001,
"LogP": 3.4499200000000014,
"Molecular Weight": 349.434,
"QED": 0.7107016111971562
} | C21H23N3O2 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['... |
CCn1cnnc1CNC(=O)N(C)Cc1ccc(SC)c(OC)c1 | {
"ESOL (logS)": -8.217815000000002,
"LogP": 2.3701000000000008,
"Molecular Weight": 349.4600000000001,
"QED": 0.7771282540415595
} | C16H23N5O2S | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[11*]SC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']... |
CC(Sc1ncnc2ccsc12)C(=O)N(C)C | {
"ESOL (logS)": -4.811612800000001,
"LogP": 2.2601000000000004,
"Molecular Weight": 267.379,
"QED": 0.6319337558761202
} | C11H13N3OS2 | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ncnc2ccsc12', '[5*]N(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncnc2ccsc12', ['11', '14']]] |
COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CCC4=O)CC3)C(=O)C2(C)C)cc1OCC1CC1 | {
"ESOL (logS)": -9.847459200000003,
"LogP": 2.1964999999999995,
"Molecular Weight": 510.5910000000005,
"QED": 0.4963152279042164
} | C27H34N4O6 | ['[3*]OC', '[10*]N1N=C(c2ccc([16*])c([16*])c2)C(C)(C)C1=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[10*]N1C(=O)CCC1=O', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[10*]N1N=C(c2ccc([16*])c([16*])c2)C(C)(C)C1=O', ['3', '16']], ['[3*]O[3*]', '[10*]N1N=C(c2ccc([16*])c([16*])c2)C(C)(C)C1=O', ['3', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)CCC1=O', ['8', '10']], ['[4*]C[8*]', '[15... |
C[S+](C)CC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.[Br-] | {
"ESOL (logS)": -10.081097000000005,
"LogP": -1.0769999999999942,
"Molecular Weight": 533.4850000000001,
"QED": 0.31155842095842506
} | C22H33BrN2O6S | ['[4*][C@@H](CCC(=O)C[S+](C)C)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[Br-]'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*][C@@H](CCC(=O)C[S+](C)C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=... |
CC1(C)CCCN(C(=O)c2cccnc2)c2ccccc21 | {
"ESOL (logS)": -4.580174200000002,
"LogP": 3.799800000000003,
"Molecular Weight": 280.37100000000004,
"QED": 0.7957357221016095
} | C18H20N2O | ['[5*]N1CCCC(C)(C)c2ccccc21', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)(C)c2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
CN1c2ccccc2C(=O)N2CCc3c(n(CCCOCCCOC(=O)CCCc4ccc(N(CCCl)CCCl)cc4)c4ccccc34)C21 | {
"ESOL (logS)": -21.017620400000006,
"LogP": 7.435100000000009,
"Molecular Weight": 705.7270000000002,
"QED": 0.06471410745497842
} | C39H46Cl2N4O4 | ['[9*]n1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)C21', '[4*]CCC[8*]', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[1*]C(=O)CCC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CCCl', '[4*]CCCl'] | [['[1*]C(=O)CCC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]... |
O=C(O)CN1C(=O)S/C(=C\c2ccccc2Br)C1=O | {
"ESOL (logS)": -5.470554000000001,
"LogP": 2.570000000000001,
"Molecular Weight": 342.17,
"QED": 0.8548865943166354
} | C12H8BrNO4S | ['[8*]CC(=O)O', '[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccccc1Br'] | [['[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccccc1Br', ['7', '7']], ['[8*]CC(=O)O', '[7*]=C1SC(=O)N([10*])C1=O', ['8', '10']]] |
O=C(CCCCC#Cc1ccc(F)cc1)c1ncc(-c2ccccn2)o1 | {
"ESOL (logS)": -9.118352400000003,
"LogP": 4.670500000000004,
"Molecular Weight": 348.37700000000007,
"QED": 0.36893154443681947
} | C21H17FN2O2 | ['[6*]C(=O)CCCCC#Cc1ccc(F)cc1', '[14*]c1cnc([14*])o1', '[14*]c1ccccn1'] | [['[6*]C(=O)CCCCC#Cc1ccc(F)cc1', '[14*]c1cnc([14*])o1', ['6', '14']], ['[14*]c1cnc([14*])o1', '[14*]c1ccccn1', ['14', '14']]] |
CC(=O)NCC(=O)NCC(=O)NCC1CCC(C)(C)CC1 | {
"ESOL (logS)": -6.0877928,
"LogP": 0.5713000000000001,
"Molecular Weight": 297.39900000000006,
"QED": 0.6696635339143098
} | C15H27N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC(C)(C)CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCC(C)(C)CC1', ['8', '15']]] |
O=C(Nc1nccs1)c1ccc(S(=O)(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -6.573151400000001,
"LogP": 3.228200000000002,
"Molecular Weight": 344.41700000000003,
"QED": 0.7882313363708965
} | C16H12N2O3S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[16*]c1ccc(S(=O)(=O)c2ccccc2)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(S(=O)(=O)c2ccccc2)cc1', ['6', '16']]] |
CCn1ncc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)c1C | {
"ESOL (logS)": -6.024332000000001,
"LogP": 2.45852,
"Molecular Weight": 323.4620000000001,
"QED": 0.9255201164365962
} | C16H25N3O2S | ['[8*]CC', '[9*]n1ncc(S([12*])(=O)=O)c1C', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[5*]N[5*]', '[9*]n1ncc(S([12*])(=O)=O)c1C', ['5', '12']], ['[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['5', '15']], ['[8*]CC', '[9*]n1ncc(S([12*])(=O)=O)c1C', ['8', '9']]] |
Cc1ccccc1C1CC1C(=O)N1CCOC(C(N)=O)C1 | {
"ESOL (logS)": -4.09482,
"LogP": 0.8112200000000002,
"Molecular Weight": 288.34700000000004,
"QED": 0.894340465181737
} | C16H20N2O3 | ['[16*]c1ccccc1C', '[15*]C1CC1[15*]', '[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1C', ['15', '16']]] |
O=C(c1sccc1OC(F)F)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 | {
"ESOL (logS)": -8.528160800000002,
"LogP": 3.8030000000000035,
"Molecular Weight": 471.3340000000002,
"QED": 0.6657107696359313
} | C16H14Cl2F2N2O4S2 | ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[3*]OC(F)F', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC(F)F', '[14*]c1sccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(Cl)c(Cl)c1', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']]] |
C#CCN1CCN(C(=O)CNc2ccc3c(c2)C(=O)CCC3)CC1 | {
"ESOL (logS)": -5.366341400000001,
"LogP": 1.3948999999999998,
"Molecular Weight": 325.4120000000002,
"QED": 0.8503383869665515
} | C19H23N3O2 | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)CCC2'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)CCC2', ['5', '16']]] |
Cc1n[nH]c(C)c1NC(=O)c1cccc(OCC(F)(F)F)n1 | {
"ESOL (logS)": -5.9998676,
"LogP": 2.6149400000000007,
"Molecular Weight": 314.26699999999994,
"QED": 0.9088871378135053
} | C13H13F3N4O2 | ['[16*]c1c(C)n[nH]c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[5*]N[5*]', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']]] |
Cc1ccc(C(=O)N(C)C)cc1NC(=O)NCC1(O)CCCCCC1 | {
"ESOL (logS)": -6.387526400000002,
"LogP": 2.903620000000001,
"Molecular Weight": 347.4590000000003,
"QED": 0.7326062256923009
} | C19H29N3O3 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[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(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1(O)CCCCCC1'... |
CN(C)C(=O)c1ccccc1NC(=O)CCc1ccsc1 | {
"ESOL (logS)": -7.054229800000001,
"LogP": 3.021200000000001,
"Molecular Weight": 302.39899999999994,
"QED": 0.9226916731600355
} | C16H18N2O2S | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccsc1', ['8', '16']]] |
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(C(C)(C)C)cc2)cc1 | {
"ESOL (logS)": -9.806947600000004,
"LogP": 6.824220000000006,
"Molecular Weight": 500.59500000000025,
"QED": 0.31209608925111476
} | C29H25FN2O3S | ['[16*]c1ccc(C)cc1', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1nc2ccc(F)cc2s1', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc(C)cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1nc2ccc(F)cc2s1', ['10', '14']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COc1ccccc1C(C)NC(=O)NCCc1cccc(C(N)=O)c1 | {
"ESOL (logS)": -8.2508582,
"LogP": 2.3970000000000002,
"Molecular Weight": 341.41100000000006,
"QED": 0.7216952657984816
} | C19H23N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1[16*]', ['8', '1... |
CCCCCCCCCCc1cc2cc(C(C)N(O)C(=O)CCCC(=O)OC)ccc2o1 | {
"ESOL (logS)": -17.551723000000006,
"LogP": 6.738100000000007,
"Molecular Weight": 445.6000000000003,
"QED": 0.14209705176394738
} | C26H39NO5 | ['[8*]CCCCCCCCCC', '[14*]c1cc2cc([16*])ccc2o1', '[1*]C(=O)CCCC(=O)N(O)C([8*])C', '[3*]OC'] | [['[1*]C(=O)CCCC(=O)N(O)C([8*])C', '[3*]OC', ['1', '3']], ['[8*]CCCCCCCCCC', '[14*]c1cc2cc([16*])ccc2o1', ['8', '14']], ['[1*]C(=O)CCCC(=O)N(O)C([8*])C', '[14*]c1cc2cc([16*])ccc2o1', ['8', '16']]] |
CC(C)=CCc1c(O)cc(O)c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(=O)OC3(CC=C(C)C)C4=O)C2=O | {
"ESOL (logS)": -7.341044400000004,
"LogP": 3.717500000000003,
"Molecular Weight": 450.4870000000003,
"QED": 0.5313707230012539
} | C26H26O7 | ['[7*]=C(C)C', '[7*]=CC[8*]', '[15*]C12OC(=O)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cc(O)c([16*])c5O[C@]431)C2=O', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[7*]=C(C)C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[15*]C12OC(=O)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cc(O)c([16*])c5O[C@]431)C2=O', ['8', '13']], ['[7*]=CC[8*]', '[15*]C12OC(=O)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cc(O)c([16*])c5O[C@]431)C2=O', ['8', '16']]] |
O=C1c2ccccc2C(=O)C2C3c4ccccc4C(c4ccccc43)C12 | {
"ESOL (logS)": -4.684688000000003,
"LogP": 4.589000000000004,
"Molecular Weight": 336.39000000000004,
"QED": 0.6016293654544466
} | C24H16O2 | ['O=C1c2ccccc2C(=O)C2C3c4ccccc4C(c4ccccc43)C12'] | [] |
CS(=O)(=O)CCCN1CCC2(CC1)OCc1ccccc12 | {
"ESOL (logS)": -5.678310199999999,
"LogP": 1.9425999999999999,
"Molecular Weight": 309.431,
"QED": 0.852635163157447
} | C16H23NO3S | ['[4*]CCCS(C)(=O)=O', '[5*]N1CCC2(CC1)OCc1ccccc12'] | [['[4*]CCCS(C)(=O)=O', '[5*]N1CCC2(CC1)OCc1ccccc12', ['4', '5']]] |
CCOC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1C | {
"ESOL (logS)": -5.405827600000001,
"LogP": 2.6953000000000014,
"Molecular Weight": 308.35300000000007,
"QED": 0.805670221844548
} | C16H21FN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])C(C)C1', '[16*]c1ccc([16*])c(F)c1', '[6*]C(C)=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])C(C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCN([5*])C(C)C1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']]] |
NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)/C=C/c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -7.605096400000002,
"LogP": 2.9045000000000014,
"Molecular Weight": 424.39700000000005,
"QED": 0.7200584552809169
} | C15H12F4N2O4S2 | ['[16*]c1cc(F)ccc1S(N)(=O)=O', '[5*]N[5*]', '[12*]S(=O)(=O)/C=C/c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)/C=C/c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1S(N)(=O)=O', ['5', '16']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)/C=C/c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(C)c(OCCC(=O)NCc2cscn2)c1 | {
"ESOL (logS)": -7.5429068,
"LogP": 2.8452400000000004,
"Molecular Weight": 290.388,
"QED": 0.889733475785279
} | C15H18N2O2S | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']]] |
CCC(CC)C(=O)N(C)Cc1csc(C#CCO)c1 | {
"ESOL (logS)": -6.574806000000001,
"LogP": 2.4865000000000013,
"Molecular Weight": 279.405,
"QED": 0.8412822570116808
} | C15H21NO2S | ['[1*]C(=O)C(CC)CC', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1csc(C#CCO)c1'] | [['[1*]C(=O)C(CC)CC', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1csc(C#CCO)c1', ['8', '16']]] |
CCOc1ccccc1NC(=O)NC[C@H](O)c1ccccc1F | {
"ESOL (logS)": -7.7978426,
"LogP": 3.0795000000000003,
"Molecular Weight": 318.348,
"QED": 0.7663522589189964
} | C17H19FN2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[C@@H]([8*])O', '[16*]c1ccccc1F', ['8'... |
CC(=O)N1CCC(c2nccnc2O[C@H]2C[C@@H](Nc3ccc(C)cn3)C2)CC1 | {
"ESOL (logS)": -7.287702600000003,
"LogP": 2.9278200000000014,
"Molecular Weight": 381.48000000000025,
"QED": 0.8577381621842821
} | C21H27N5O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[14*]c1nccnc1[14*]', '[3*]O[3*]', '[15*][C@H]1C[C@@H]([15*])C1', '[5*]N[5*]', '[14*]c1ccc(C)cn1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1nccnc1[14*]', ['3', '14']], ['[3*]O[3*]', '[15*][C@H]1C[C@@H]([15*])C1', ['3', '15']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1C[C@@H]([15*])C1', ['5', '15']], ['[14*]c1nccnc1[14*]', '[5*]N1CCC([15*])CC1', ['14',... |
CCc1ccc(CNC(=O)CSc2ncccc2Cl)s1 | {
"ESOL (logS)": -8.3500808,
"LogP": 3.767400000000002,
"Molecular Weight": 326.874,
"QED": 0.8216176220705652
} | C14H15ClN2OS2 | ['[8*]CC', '[14*]c1ccc([14*])s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncccc1Cl'] | [['[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']], ['[8*]CC', '[14*]c1ccc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ncccc1Cl', ['11', '14']]] |
CCc1c(C(=O)N(C)Cc2cccs2)cnn1-c1cccc(Cl)c1 | {
"ESOL (logS)": -8.293002400000002,
"LogP": 4.421800000000004,
"Molecular Weight": 359.88200000000006,
"QED": 0.6758290579571451
} | C18H18ClN3OS | ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cccs1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
Cc1ccc(OCCCC(=O)Nc2cc(C)on2)cc1 | {
"ESOL (logS)": -7.5969422,
"LogP": 3.0891400000000013,
"Molecular Weight": 274.32,
"QED": 0.8220367526729289
} | C15H18N2O3 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']]] |
FC(F)(F)C1CC(c2cccs2)Nc2ncnn21 | {
"ESOL (logS)": -3.7744172000000002,
"LogP": 2.9999000000000002,
"Molecular Weight": 274.271,
"QED": 0.8689126497343124
} | C10H9F3N4S | ['[13*]C1CC(C(F)(F)F)n2ncnc2N1', '[14*]c1cccs1'] | [['[13*]C1CC(C(F)(F)F)n2ncnc2N1', '[14*]c1cccs1', ['13', '14']]] |
CN(Cc1ccccc1Br)c1nccn(C)c1=O | {
"ESOL (logS)": -5.0796057999999995,
"LogP": 2.1792,
"Molecular Weight": 308.17900000000003,
"QED": 0.8721339749605916
} | C13H14BrN3O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1Br', '[14*]c1nccn(C)c1=O'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nccn(C)c1=O', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1Br', ['8', '16']]] |
Cc1cc(=O)n(C)cc1NC(=O)c1ccc(-n2ccnn2)cc1 | {
"ESOL (logS)": -4.4776734,
"LogP": 1.5267199999999999,
"Molecular Weight": 309.329,
"QED": 0.7951650967591167
} | C16H15N5O2 | ['[16*]c1cn(C)c(=O)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cn(C)c(=O)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)CCc1noc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)n1 | {
"ESOL (logS)": -5.5881334,
"LogP": 0.84778,
"Molecular Weight": 329.3600000000001,
"QED": 0.8045968123294641
} | C16H19N5O3 | ['[8*]CCC(C)C', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[9*]n1c(=O)c(C#N)c2n(c1=O)CCC2'] | [['[8*]C[8*]', '[9*]n1c(=O)c(C#N)c2n(c1=O)CCC2', ['8', '9']], ['[8*]CCC(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
O=C(CN1CCOCC1)N[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1 | {
"ESOL (logS)": -8.623087800000004,
"LogP": 3.2212000000000023,
"Molecular Weight": 468.98900000000026,
"QED": 0.5775872299009608
} | C24H29ClN6O2 | ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N[5*]', '[14*]c1ccc2ncc([14*])n2n1', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2ncc([14*])n2n1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[14*]c1ccc2ncc([14*])n2n1', '[16*]c1cccc(Cl)c1'... |
COc1ccc(CNC(=O)Nc2nnc(-c3ccco3)s2)cc1 | {
"ESOL (logS)": -7.0311798,
"LogP": 3.1284,
"Molecular Weight": 330.369,
"QED": 0.7500166716179346
} | C15H14N4O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[14*]c1ccco1'] | [['[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*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nnc([14*])s1', '[14*]c1ccco1',... |
Cc1ccc(SCC(=O)N(CC(C)C)C2CC2)nc1 | {
"ESOL (logS)": -7.779555800000001,
"LogP": 3.1291200000000012,
"Molecular Weight": 278.421,
"QED": 0.7495833255575376
} | C15H22N2OS | ['[14*]c1ccc(C)cn1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1ccc(C)cn1', ['11', '14']]] |
O=C(CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4cnsn4)OC3=O)cc2F)CC1 | {
"ESOL (logS)": -7.643076800000001,
"LogP": 1.8285000000000002,
"Molecular Weight": 452.4390000000002,
"QED": 0.7129820552497304
} | C19H18F2N4O5S | ['[1*]C(=O)CO', '[5*]N1CC=C(c2c(F)cc([16*])cc2F)CC1', '[10*]N1C[C@H]([13*])OC1=O', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1cnsn1'] | [['[1*]C(=O)CO', '[5*]N1CC=C(c2c(F)cc([16*])cc2F)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cnsn1', ['3', '14']], ['[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[10*]N1C[C@H]([13*])OC1=O', '[5*]N1CC=C(c2c(F)cc([16*])cc2F)CC1', ['10', '16']]] |
Cc1nc(-c2ccncc2)ncc1C(C)NC(=O)N(C(C)C)C(C)C | {
"ESOL (logS)": -7.6809904000000016,
"LogP": 3.7364200000000025,
"Molecular Weight": 341.4590000000001,
"QED": 0.8991798391576257
} | C19H27N5O | ['[14*]c1ncc([16*])c(C)n1', '[16*]c1ccncc1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C(C)C', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1ncc([16*])c(C)n1', ['8', '16']], ['[14*]c1ncc([16*])c(C)n1', '[16... |
Fc1cccc(-c2ccc(/C=C/[C@H]3[C@H]4CCCC[C@H]4CC34OCCO4)nc2)c1 | {
"ESOL (logS)": -7.6610340000000035,
"LogP": 5.470300000000005,
"Molecular Weight": 379.47500000000014,
"QED": 0.7085256781380856
} | C24H26FNO2 | ['[16*]c1cccc(F)c1', '[7*]=Cc1ccc([16*])cn1', '[7*]=C[C@H]1[C@H]2CCCC[C@H]2CC12OCCO2'] | [['[7*]=Cc1ccc([16*])cn1', '[7*]=C[C@H]1[C@H]2CCCC[C@H]2CC12OCCO2', ['7', '7']], ['[16*]c1cccc(F)c1', '[7*]=Cc1ccc([16*])cn1', ['16', '16']]] |
CC(Br)C(=O)Nc1cc(C(=O)NC(N)=O)cs1 | {
"ESOL (logS)": -4.3884966,
"LogP": 1.2785,
"Molecular Weight": 320.16800000000006,
"QED": 0.7311983028646504
} | C9H10BrN3O3S | ['[1*]C(=O)C(C)Br', '[5*]N[5*]', '[14*]c1cc([16*])cs1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)C(C)Br', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])cs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '16']]] |
COc1cc2[nH]nnc2cc1C(=O)NC1CCCCN(C)C1 | {
"ESOL (logS)": -4.2226472,
"LogP": 1.1805999999999999,
"Molecular Weight": 303.3660000000001,
"QED": 0.8894305302748892
} | C15H21N5O2 | ['[3*]OC', '[16*]c1cc2nn[nH]c2cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCN(C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2nn[nH]c2cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCN(C)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc2nn[nH]c2cc1[16*]', ['6', '16']]] |
Cc1ccc(NC(=O)c2cc3cc(OC(F)(F)F)ccc3[nH]2)cc1 | {
"ESOL (logS)": -6.7837900000000015,
"LogP": 4.627220000000002,
"Molecular Weight": 334.29699999999997,
"QED": 0.73376458963336
} | C17H13F3N2O2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']]] |
CCOC(=O)C1CCCN(C(=O)CSc2ccccc2)C1 | {
"ESOL (logS)": -6.807625000000001,
"LogP": 2.580400000000001,
"Molecular Weight": 307.415,
"QED": 0.6194670588011334
} | C16H21NO3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
Cc1nnc(-c2cc3ccccc3n2CC(=O)NC(C)C)o1 | {
"ESOL (logS)": -5.8440668,
"LogP": 2.5243200000000003,
"Molecular Weight": 298.34600000000006,
"QED": 0.8029886213688925
} | C16H18N4O2 | ['[14*]c1nnc(C)o1', '[9*]n1c([14*])cc2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])cc2ccccc21', ['8', '9']], ['[14*]c1nnc(C)o1', '[9*]n1c([14*])cc2ccccc21', ['14', '14']]] |
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COC(=O)c6cccnc6)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -11.273005200000007,
"LogP": 7.32160000000001,
"Molecular Weight": 577.8060000000002,
"QED": 0.2811233231462657
} | C36H51NO5 | ['[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@]([15*])(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[6*]C(=O)O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[6*]C(=O)O', '[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@]([15*])(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C[8*]', '[15*][C@]12CC[C@@H](C(=C)C)... |
CCc1nc2cc3ccccc3cc2cc1C(=O)N[C@@H](C/C=C\C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN | {
"ESOL (logS)": -25.4510954,
"LogP": 3.0795000000000092,
"Molecular Weight": 1036.2919999999995,
"QED": 0.023907681039304712
} | C58H73N11O7 | ['[8*]CC', '[14*]c1nc2cc3ccccc3cc2cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC=[7*]', '[1*]C(=O)[C@@H](N)CC=[7*]', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CCCN', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CC=[7*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC=[7*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', ... |
[NH3+]C[C@@H](c1ccccc1F)[NH+]1CCCCC1 | {
"ESOL (logS)": -3.430627599999999,
"LogP": 0.17749999999999932,
"Molecular Weight": 224.32299999999992,
"QED": 0.7339191340376308
} | C13H21FN2+2 | ['[4*][C@H]([8*])C[NH3+]', '[16*]c1ccccc1F', '[5*][NH+]1CCCCC1'] | [['[4*][C@H]([8*])C[NH3+]', '[5*][NH+]1CCCCC1', ['4', '5']], ['[4*][C@H]([8*])C[NH3+]', '[16*]c1ccccc1F', ['8', '16']]] |
O=C1NCc2c1c1c(c3c2c2ccccc2n3CCO)CCc2cc(OCCOCc3ccccc3)ccc2-1 | {
"ESOL (logS)": -11.909982600000005,
"LogP": 5.391400000000004,
"Molecular Weight": 518.6130000000004,
"QED": 0.2702728755758364
} | C33H30N2O4 | ['[9*]n1c2ccccc2c2c3c(c4c(c21)CCc1cc([16*])ccc1-4)C(=O)NC3', '[8*]CCO', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1c2ccccc2c2c3c(c4c(c21)CCc1cc([16*])ccc1-4)C(=O)NC3', ['3', '16']], ['[8*]CCO', '[9*]n1c2ccccc2c2c3c(c4c(c21)CCc1cc([16*])ccc1-4)C(=O)NC3', ['8', '9']], ['[4*]C[8*]', '[16*]c1cc... |
CCOC(=O)C(O)Cc1nc2ccc(N)cc2s1 | {
"ESOL (logS)": -4.7705464,
"LogP": 1.3449999999999998,
"Molecular Weight": 266.322,
"QED": 0.6441105948147313
} | C12H14N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(O)C[8*]', '[14*]c1nc2ccc(N)cc2s1'] | [['[1*]C(=O)C(O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C(O)C[8*]', '[14*]c1nc2ccc(N)cc2s1', ['8', '14']]] |
Nc1cccc(CNCc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)c1 | {
"ESOL (logS)": -10.225583400000001,
"LogP": 5.908000000000004,
"Molecular Weight": 422.5070000000001,
"QED": 0.29816991876806626
} | C27H23FN4 | ['[16*]c1cccc(N)c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', '[14*]c1nc2cc(F)ccc2[nH]1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(N)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2cc(F)ccc2[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
O=C(c1nnc(O)c2ccccc12)N1CCN(c2ccccc2Cl)CC1 | {
"ESOL (logS)": -5.069964800000001,
"LogP": 2.951200000000001,
"Molecular Weight": 368.82400000000007,
"QED": 0.7527261892296565
} | C19H17ClN4O2 | ['[1*]C([6*])=O', '[14*]c1nnc(O)c2ccccc12', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nnc(O)c2ccccc12', ['6', '14']]] |
O=C(NCCc1csc(-c2cccnc2)n1)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -7.528472800000001,
"LogP": 3.4558000000000018,
"Molecular Weight": 345.374,
"QED": 0.7704543204379207
} | C17H13F2N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc([14*])n1', '[16*]c1cccnc1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
N#Cc1cccc(-c2c[nH]c3ncnc(N4C[C@H]5COC[C@H]5C4)c23)c1 | {
"ESOL (logS)": -4.6034332000000004,
"LogP": 2.57918,
"Molecular Weight": 331.3790000000001,
"QED": 0.7807456685184295
} | C19H17N5O | ['[16*]c1cccc(C#N)c1', '[14*]c1ncnc2[nH]cc([16*])c12', '[5*]N1C[C@H]2COC[C@H]2C1'] | [['[5*]N1C[C@H]2COC[C@H]2C1', '[14*]c1ncnc2[nH]cc([16*])c12', ['5', '14']], ['[16*]c1cccc(C#N)c1', '[14*]c1ncnc2[nH]cc([16*])c12', ['16', '16']]] |
CCn1nc(C)cc1C(=O)N1CCC(OCc2ccccc2C)CC1 | {
"ESOL (logS)": -7.498002200000003,
"LogP": 3.3412400000000027,
"Molecular Weight": 341.4550000000001,
"QED": 0.8378573038949076
} | C20H27N3O2 | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc(C)cc1[14*]', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
C=CCOc1cccc(NC(=O)N2CCCC2c2c(C)n[nH]c2C)c1 | {
"ESOL (logS)": -7.815661600000001,
"LogP": 3.960340000000003,
"Molecular Weight": 340.427,
"QED": 0.8094714310820382
} | C19H24N4O2 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[16*]c1c(C)n[nH]c1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1c(C)n[nH]c1C', ['13', '16']]] |
CC(F)(F)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)c(F)c2)c1 | {
"ESOL (logS)": -9.342603400000005,
"LogP": 4.745000000000003,
"Molecular Weight": 549.5570000000005,
"QED": 0.3711875496196147
} | C28H26F3N7O2 | ['[8*]C(C)(F)F', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[14*]c1nc([14*])n2ccnc(N)c12', '[15*][C@@H]1CC[C@H]2CCC(=O)N2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[8*]C(C)(F)F', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*][C@@H]1CC[C@H]2CCC(=O)N2C1', ['14', '15']], ['[14*]c1nc([14*])n2ccnc(N... |
C=C(C)[C@@H]1CC=C(C)CC1 | {
"ESOL (logS)": -3.5092826000000015,
"LogP": 3.308900000000002,
"Molecular Weight": 136.23799999999997,
"QED": 0.48503449155951595
} | C10H16 | ['C=C(C)[C@@H]1CC=C(C)CC1'] | [] |
CN(C)c1nc2c(c(Nc3ccc(Cl)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2 | {
"ESOL (logS)": -8.331941400000003,
"LogP": 4.958600000000003,
"Molecular Weight": 462.90700000000027,
"QED": 0.5912109101712019
} | C22H22ClF3N6 | ['[5*]N(C)C', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F'] | [['[5*]N(C)C', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', ['5', '14']], ['[5*]N1CCc2nc([14*])nc([14*])c2CC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1ncccc1[16*]', ['8', '16']]] |
CN(C(=O)c1ccc(Br)s1)[C@H]1CCC[C@@H](n2c(-c3ccccn3)nc3cc(C(N)=O)ccc32)C1 | {
"ESOL (logS)": -9.741093200000005,
"LogP": 5.277100000000005,
"Molecular Weight": 538.4710000000002,
"QED": 0.37440017478102794
} | C25H24BrN5O2S | ['[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccc(Br)s1', '[15*][C@@H]1CCC[C@H]([15*])C1', '[9*]n1c([14*])nc2cc([16*])ccc21', '[14*]c1ccccn1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*][C@@H]1CCC[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc(Br)s1', ['6', '14']], ['[6*]C(N)=O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '16']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[15*][C@@H]1CCC[C@H]([15*])C1', ['9', '15']], ['[9*]n1c... |
CN(C)C(=O)CCCC(=O)Nc1ccc(Cn2cccn2)cc1 | {
"ESOL (logS)": -7.9801038,
"LogP": 2.1284,
"Molecular Weight": 314.389,
"QED": 0.8510738151361494
} | C17H22N4O2 | ['[5*]N(C)C', '[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)CCCC([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', ['1', '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']]] |
CC(C)c1ncc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cnc(C(C)C)[nH]2)C(=O)NCc2ccccc2)[nH]1 | {
"ESOL (logS)": -18.6108876,
"LogP": 5.068100000000002,
"Molecular Weight": 751.933,
"QED": 0.07303564777985537
} | C41H53N9O5 | ['[8*]C(C)C', '[14*]c1cnc([14*])[nH]1', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc([14*])[nH]1', '[8*]C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[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*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]... |
CCn1nc(C)cc1C(=O)Nc1cc(Nc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c(F)cc1C | {
"ESOL (logS)": -11.339304600000002,
"LogP": 6.0965400000000045,
"Molecular Weight": 495.5620000000002,
"QED": 0.2534328855909725
} | C28H26FN7O | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1C', '[5*]N[5*]', '[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1C', ['5', '16']], ['[5*]N[5*]', '[7*]=Cc1n[nH]c2cc([16*])ccc12', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1cccc... |
CCC(C)NC(=O)Cn1c(C(C)C)nc2c(N)cccc21 | {
"ESOL (logS)": -6.605707,
"LogP": 2.6566,
"Molecular Weight": 288.395,
"QED": 0.830719314818333
} | C16H24N4O | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2c(N)cccc21', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2c(N)cccc21', ['8', '9']], ['[8*]C(C)C', '[9*]n1c([14*])nc2c(N)cccc21', ['8', '14']]] |
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)nn3C(C)C)CC2)cc1 | {
"ESOL (logS)": -8.202181600000001,
"LogP": 2.8204200000000013,
"Molecular Weight": 420.5350000000002,
"QED": 0.7755909152086926
} | C20H28N4O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]C(C)C', '[9*]n1nc(C)cc1[14*]', ['8... |
N#CC(C(=O)c1ccc(Cn2cccn2)cc1)c1ccccn1 | {
"ESOL (logS)": -6.858871800000001,
"LogP": 2.816480000000001,
"Molecular Weight": 302.337,
"QED": 0.6793811691752241
} | C18H14N4O | ['[6*]C(=O)C([8*])C#N', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cccn1', '[14*]c1ccccn1'] | [['[6*]C(=O)C([8*])C#N', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[6*]C(=O)C([8*])C#N', '[14*]c1ccccn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C1OC(=O)c2c1cccc2[N+](=O)[O-] | {
"ESOL (logS)": -2.0177087999999994,
"LogP": 0.9053999999999999,
"Molecular Weight": 193.11399999999998,
"QED": 0.2860042006820723
} | C8H3NO5 | ['O=C1OC(=O)c2c1cccc2[N+](=O)[O-]'] | [] |
COC(=O)CCC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1 | {
"ESOL (logS)": -7.208810800000002,
"LogP": 3.318640000000002,
"Molecular Weight": 318.398,
"QED": 0.8587498402968109
} | C16H18N2O3S | ['[3*]OC', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C(=O)CCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)c(C)c1', ['14', '16']]] |
NNC(=S)Nc1ccc(F)cc1 | {
"ESOL (logS)": -2.0194614,
"LogP": 0.9857999999999999,
"Molecular Weight": 185.22699999999998,
"QED": 0.34670399188759693
} | C7H8FN3S | ['[5*]NC(=S)NN', '[16*]c1ccc(F)cc1'] | [['[5*]NC(=S)NN', '[16*]c1ccc(F)cc1', ['5', '16']]] |
COc1ccccc1CNC(=O)CC1(Cn2cnnn2)CCCCC1 | {
"ESOL (logS)": -8.1606532,
"LogP": 2.3387000000000002,
"Molecular Weight": 343.43100000000015,
"QED": 0.8342847068129653
} | C18H25N5O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1([15*])CCCCC1', '[8*]C[8*]', '[9*]n1cnnn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']], ['[8*]C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ... |
O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCc3ccccc31)CC2 | {
"ESOL (logS)": -5.497506800000002,
"LogP": 3.4925000000000024,
"Molecular Weight": 361.4890000000001,
"QED": 0.8893457911173507
} | C23H27N3O | ['[5*]N1CNC(=O)C12CCN([C@H]1CCCc3ccccc31)CC2', '[16*]c1ccccc1'] | [['[5*]N1CNC(=O)C12CCN([C@H]1CCCc3ccccc31)CC2', '[16*]c1ccccc1', ['5', '16']]] |
CC(CO)(NC(=O)NCCc1ccn(-c2cccc(F)c2)n1)C1CC1 | {
"ESOL (logS)": -7.9746002,
"LogP": 2.0141,
"Molecular Weight": 346.4060000000001,
"QED": 0.7175252102570973
} | C18H23FN4O2 | ['[4*]C([8*])(C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ccc([14*])n1', '[16*]c1cccc(F)c1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)CO', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '14']], ['[4*]C([8*])(C)CO', '[15*]C1CC1', ['8', '15']], ['[9*]n1ccc([14*])n1', '[16*]c1cccc(F)c1', ... |
Cc1ccc(C(N)=O)cc1NC(=O)N(C)Cc1ccccc1F | {
"ESOL (logS)": -6.3162172000000005,
"LogP": 2.8969200000000015,
"Molecular Weight": 315.348,
"QED": 0.9099933149350671
} | C17H18FN3O2 | ['[16*]c1ccc(C)c([16*])c1', '[6*]C(N)=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(Cl)cc3Cl)c(OCC(F)F)cc21 | {
"ESOL (logS)": -15.428995,
"LogP": 8.489000000000003,
"Molecular Weight": 673.3750000000001,
"QED": 0.1657020712564219
} | C29H27Cl4F2N5O3 | ['[14*]c1nc2cc([16*])c([16*])cc2n1C', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1Cl', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2cc([16*])c([16*])cc2n1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])c([16*])cc2n1C', ['5', '14']], ['[5*]N[5*]', '[... |
COc1cccc(OC)c1C1=NCC(=O)Nc2c1oc1ccc(Br)cc21 | {
"ESOL (logS)": -6.759766600000002,
"LogP": 4.0020000000000024,
"Molecular Weight": 415.24300000000005,
"QED": 0.7020837061346409
} | C19H15BrN2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1C1=NCC(=O)Nc2c1oc1ccc(Br)cc21', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1C1=NCC(=O)Nc2c1oc1ccc(Br)cc21', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1C1=NCC(=O)Nc2c1oc1ccc(Br)cc21', ['3', '16']]] |
CC1CN(CC(O)COCc2ccc3c(c2)OCO3)CC(C)O1.Cl | {
"ESOL (logS)": -7.1980640000000005,
"LogP": 1.8237999999999999,
"Molecular Weight": 359.8500000000001,
"QED": 0.8357524606447044
} | C17H26ClNO5 | ['[5*]N1CC(C)OC(C)C1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', 'Cl'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COc1ccc(OCC(=O)Nc2cc(OC)cc(OC)c2)cc1 | {
"ESOL (logS)": -8.3113512,
"LogP": 2.7299000000000007,
"Molecular Weight": 317.34100000000007,
"QED": 0.8503466584439977
} | C17H19NO5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[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*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[... |
CC(C)N(C)S(=O)(=O)c1ccc2c(c1)C(=O)Nc1ccccc1O2 | {
"ESOL (logS)": -5.814034600000001,
"LogP": 3.073500000000001,
"Molecular Weight": 346.4080000000001,
"QED": 0.9265790243065203
} | C17H18N2O4S | ['[4*]C(C)C', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc2c(c1)C(=O)Nc1ccccc1O2'] | [['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc2c(c1)C(=O)Nc1ccccc1O2', ['5', '12']]] |
COc1ccccc1CNCCCCCCN1CCC(CCC2CCN(CCCCCCNCc3ccccc3OC)CC2)CC1 | {
"ESOL (logS)": -25.251128800000004,
"LogP": 7.90820000000001,
"Molecular Weight": 634.9940000000001,
"QED": 0.1212541360819044
} | C40H66N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[5*]N1CCC([15*])CC1', '[8*]CC[8*]', '[5*]N1CCC([15*])CC1', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]'... |
CCn1cc(-c2cc(C(=O)O)n(C)n2)c2ccccc21 | {
"ESOL (logS)": -5.138421800000001,
"LogP": 2.759900000000001,
"Molecular Weight": 269.30400000000003,
"QED": 0.7949558344302999
} | C15H15N3O2 | ['[8*]CC', '[9*]n1cc([16*])c2ccccc21', '[14*]c1cc([14*])n(C)n1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]CC', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[14*]c1cc([14*])n(C)n1', '[9*]n1cc([16*])c2ccccc21', ['14', '16']]] |
C#CCOC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O | {
"ESOL (logS)": -2.3691254,
"LogP": -1.3898999999999992,
"Molecular Weight": 276.252,
"QED": 0.5085282428828016
} | C12H12N4O4 | ['[4*]CC#C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c2c(ncn2C)n(C)c1=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2c(ncn2C)n(C)c1=O', ['8', '9']]] |
CCCOC(=O)c1ccc(NC(=O)c2ccc(OC)nc2)cc1 | {
"ESOL (logS)": -7.6657732,
"LogP": 2.909300000000001,
"Molecular Weight": 314.341,
"QED": 0.8295329892170327
} | C17H18N2O4 | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])... |
O=C(Cn1ccnn1)c1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 | {
"ESOL (logS)": -14.103990800000004,
"LogP": 4.419500000000004,
"Molecular Weight": 655.7590000000002,
"QED": 0.17567302048899378
} | C38H37N7O4 | ['[6*]C(=O)C[8*]', '[9*]n1ccnn1', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', '[8*]C[8*]', '[16*]c1ccc2[nH]ncc2c1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[6*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1ccnn1', ['8', '9']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)N([1... |
Cc1ccc(CNC(=O)c2cc3c([nH]c2=O)CCC(C)C3)cc1 | {
"ESOL (logS)": -5.445477,
"LogP": 2.738120000000001,
"Molecular Weight": 310.39700000000005,
"QED": 0.9154397197990948
} | C19H22N2O2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCC(C)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCC(C)C2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
c1cnc(N2CCN(CCCN3CCc4c([nH]c5ccccc45)C3)CC2)nc1 | {
"ESOL (logS)": -7.071178600000001,
"LogP": 2.5283000000000007,
"Molecular Weight": 376.50800000000015,
"QED": 0.7416029451871946
} | C22H28N6 | ['[14*]c1ncccn1', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N1CCc2c([nH]c3ccccc23)C1'] | [['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCc2c([nH]c3ccccc23)C1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']]] |
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