smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOS(=O)(=O)c1cc(C(C)(C)C)cc2cc(C(C)(C)C)ccc12 | {
"ESOL (logS)": -7.2735496000000035,
"LogP": 5.1600000000000055,
"Molecular Weight": 348.5080000000001,
"QED": 0.7196133073317691
} | C20H28O3S | ['[4*]CC', '[3*]OS(=O)(=O)c1cc([16*])cc2cc([16*])ccc12', '[8*]C(C)(C)C', '[8*]C(C)(C)C'] | [['[3*]OS(=O)(=O)c1cc([16*])cc2cc([16*])ccc12', '[4*]CC', ['3', '4']], ['[8*]C(C)(C)C', '[3*]OS(=O)(=O)c1cc([16*])cc2cc([16*])ccc12', ['8', '16']], ['[8*]C(C)(C)C', '[3*]OS(=O)(=O)c1cc([16*])cc2cc([16*])ccc12', ['8', '16']]] |
O=C(Nc1ccc2c(c1)OCCO2)c1csc(-c2cnccn2)n1 | {
"ESOL (logS)": -5.2951248,
"LogP": 2.6236000000000006,
"Molecular Weight": 340.364,
"QED": 0.7886405670761196
} | C16H12N4O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', '[14*]c1csc([14*])n1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cnccn1', ['14', '14']]] |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O | {
"ESOL (logS)": -34.825543399999994,
"LogP": -3.7110000000000074,
"Molecular Weight": 1347.6570000000004,
"QED": 0.017272661617000966
} | C63H98N18O13S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[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*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]... |
COc1cccc(CN2C(=O)NC(C)(C)C2O)c1 | {
"ESOL (logS)": -4.111809599999999,
"LogP": 1.3174,
"Molecular Weight": 250.298,
"QED": 0.8501002328006808
} | C13H18N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[10*]N1C(=O)NC(C)(C)C1O'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[10*]N1C(=O)NC(C)(C)C1O', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN(CCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1 | {
"ESOL (logS)": -14.415997000000004,
"LogP": 6.407500000000006,
"Molecular Weight": 429.5600000000002,
"QED": 0.2041204401802568
} | C28H31NO3 | ['[5*]N([5*])C', '[4*]CCCCCCC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(=O)c3ccccc3oc2c1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(=O)c3ccccc3oc2c1', ['3', '16']], ['[4*]CCCCCCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1noc(C2CCN(C(=O)CC(C)C)CC2)n1 | {
"ESOL (logS)": -4.696221599999999,
"LogP": 2.13012,
"Molecular Weight": 251.32999999999996,
"QED": 0.8253626302700321
} | C13H21N3O2 | ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CC(C)C'] | [['[1*]C(=O)CC(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CC(=O)OC1C2CCC1C(N1CCCC1)CC2 | {
"ESOL (logS)": -3.9811015999999997,
"LogP": 2.2024999999999997,
"Molecular Weight": 237.34299999999993,
"QED": 0.6895762770111487
} | C14H23NO2 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*]C1CCC2CCC1C2[15*]', '[5*]N1CCCC1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCC2CCC1C2[15*]', ['3', '15']], ['[5*]N1CCCC1', '[15*]C1CCC2CCC1C2[15*]', ['5', '15']]] |
Cc1noc(C2CCCN(C(=O)c3cc(C)oc3C)C2)n1 | {
"ESOL (logS)": -4.426702800000001,
"LogP": 2.607660000000001,
"Molecular Weight": 289.33500000000004,
"QED": 0.8493556405606192
} | C15H19N3O3 | ['[14*]c1nc(C)no1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1cc(C)oc1C'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[14*]c1nc(C)no1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)ccc1Cl | {
"ESOL (logS)": -7.748790800000003,
"LogP": 4.436220000000003,
"Molecular Weight": 421.93100000000015,
"QED": 0.6739662402006197
} | C18H16ClN3O3S2 | ['[16*]c1ccc(Cl)c(C)c1', '[5*]N1CCOc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[14*]c1nccs1'] | [['[5*]N[5*]', '[5*]N1CCOc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N1CCOc2cc(S([12*])(=O)=O)ccc21', '[16*]c1ccc(Cl)c(C)c1', ['5', '16']]] |
Cc1ccccc1NC(=O)C(C)Sc1nc(N)cc(=O)[nH]1 | {
"ESOL (logS)": -5.2804116,
"LogP": 1.77982,
"Molecular Weight": 304.375,
"QED": 0.5902122639548322
} | C14H16N4O2S | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nc(N)cc(=O)[nH]1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(N)cc(=O)[nH]1', ['11', '14']]] |
CCCCN(CCCC)[C@H]1CC[C@H](Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C(C)C)c3n2)CC1.Cl | {
"ESOL (logS)": -18.8546214,
"LogP": 8.733400000000001,
"Molecular Weight": 604.287,
"QED": 0.15010660100159315
} | C35H50ClN7 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[8*]C(C)C', 'Cl'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N([5*])[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']... |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC | {
"ESOL (logS)": -22.520795600000007,
"LogP": 2.74730000000001,
"Molecular Weight": 934.193,
"QED": 0.08577471835199883
} | C49H75N9O9 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CCCN1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '... | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5... |
CN(Cc1cccc(C#N)c1)C(=O)COc1ccc2ccc(=O)oc2c1 | {
"ESOL (logS)": -7.072130000000001,
"LogP": 2.7020800000000005,
"Molecular Weight": 348.35800000000006,
"QED": 0.6620867562388343
} | C20H16N2O4 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(C#N)c1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
FC(F)Cn1cc(NC2CCc3ccccc32)cn1 | {
"ESOL (logS)": -6.214392200000001,
"LogP": 3.247600000000002,
"Molecular Weight": 263.291,
"QED": 0.9172876829015378
} | C14H15F2N3 | ['[8*]CC(F)F', '[9*]n1cc([16*])cn1', '[5*]NC1CCc2ccccc21'] | [['[5*]NC1CCc2ccccc21', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(F)F', '[9*]n1cc([16*])cn1', ['8', '9']]] |
COc1ccc(C)cc1C(O)CCNc1ccccc1F | {
"ESOL (logS)": -8.0613116,
"LogP": 3.678320000000002,
"Molecular Weight": 289.35,
"QED": 0.8521047888865207
} | C17H20FNO2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]CCC([8*])O', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]CCC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[4*]CCC([8*])O', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
O=C(N/N=C/c1ccc(OCCn2cc(COc3ccc(Cl)cc3)nn2)cc1)c1ccncc1 | {
"ESOL (logS)": -11.964420800000003,
"LogP": 3.748400000000003,
"Molecular Weight": 476.924,
"QED": 0.2759954244168219
} | C24H21ClN6O3 | ['[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[16*]c1ccncc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]... |
CC1(C)CC(=O)C2=C(C1)NC(c1cccnc1)=NC2c1ccc(F)cc1 | {
"ESOL (logS)": -5.6479858000000025,
"LogP": 3.9550000000000027,
"Molecular Weight": 349.40900000000005,
"QED": 0.8929291165376757
} | C21H20FN3O | ['[13*]C1N=C(c2cccnc2)NC2=C1C(=O)CC(C)(C)C2', '[16*]c1ccc(F)cc1'] | [['[13*]C1N=C(c2cccnc2)NC2=C1C(=O)CC(C)(C)C2', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CC(C(=O)NCCc1cc(Cl)c2c(c1)OCCO2)n1cncn1 | {
"ESOL (logS)": -6.1882678,
"LogP": 1.6225999999999996,
"Molecular Weight": 336.779,
"QED": 0.8973627148610868
} | C15H17ClN4O3 | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cc(Cl)c2c(c1)OCCO2', '[9*]n1cncn1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1cncn1', ['8', '9']], ['[4*]CC[8*]', '[16*]c1cc(Cl)c2c(c1)OCCO2', ['8', '16']]] |
CCn1ccc(NC(=O)c2ccc(OCc3nnnn3CC)cc2)n1 | {
"ESOL (logS)": -7.6391659999999995,
"LogP": 1.7406999999999997,
"Molecular Weight": 341.37500000000006,
"QED": 0.7025043455736232
} | C16H19N7O2 | ['[8*]CC', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]CC', '[9*]n1nnnc1[14*]', ... |
N#CCCn1cc(C(=O)COc2ccccc2C(N)=O)c2ccccc21 | {
"ESOL (logS)": -8.6145342,
"LogP": 2.9155800000000003,
"Molecular Weight": 347.374,
"QED": 0.6643794297936069
} | C20H17N3O3 | ['[8*]CCC#N', '[9*]n1cc([16*])c2ccccc21', '[4*]CC([6*])=O', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CCC#N', '[9*]n1cc([16*])c2ccccc21', ['8', '9']]] |
Cc1c[nH]c2cc(C(=O)N[C@@H](C(=O)N3CCC(CN4CCCCC4)CC3)c3ccccc3)ccc12 | {
"ESOL (logS)": -9.823634200000004,
"LogP": 4.671920000000004,
"Molecular Weight": 472.6330000000003,
"QED": 0.5477689482589033
} | C29H36N4O2 | ['[16*]c1ccc2c(C)c[nH]c2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1CCCCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(C)c[nH]c2c1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], [... |
CCCCCCCCNC1CCc2c(O)cccc2C1 | {
"ESOL (logS)": -9.849451200000003,
"LogP": 4.199600000000004,
"Molecular Weight": 275.43600000000004,
"QED": 0.6969046883915985
} | C18H29NO | ['[4*]CCCCCCCC', '[5*]N[5*]', '[15*]C1CCc2c(O)cccc2C1'] | [['[4*]CCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCc2c(O)cccc2C1', ['5', '15']]] |
CCOC(=O)C1CCCN(C2=NC(=O)C(C#N)C3(CCCCC3)N2)C1 | {
"ESOL (logS)": -4.0075596,
"LogP": 1.5899799999999997,
"Molecular Weight": 346.4310000000002,
"QED": 0.7631098162932268
} | C18H26N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCCN(C2=NC(=O)C(C#N)C3(CCCCC3)N2)C1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CCCN(C2=NC(=O)C(C#N)C3(CCCCC3)N2)C1', ['6', '15']]] |
COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCn1ncc3cc(F)ccc31)CC2 | {
"ESOL (logS)": -10.651316200000004,
"LogP": 4.592200000000004,
"Molecular Weight": 505.52100000000036,
"QED": 0.3972060440124677
} | C28H25F2N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC(=O)O', '[5*]N1CCc2c(F)ccc([16*])c2C1', '[1*]C(=O)CC[8*]', '[9*]n1ncc2cc(F)ccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCc2c(F)ccc([16*])c2C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cc(F)ccc21', ['8', '9']], ['[8*]CC(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCc2c(F)ccc([16*])c2C1', ['16', '16']]] |
Cc1csc(=O)n1CCC(=O)Nc1ccccc1C(C)(C)C | {
"ESOL (logS)": -6.677388000000001,
"LogP": 3.544520000000002,
"Molecular Weight": 318.4420000000001,
"QED": 0.9370962468784909
} | C17H22N2O2S | ['[9*]n1c(C)csc1=O', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c(C)csc1=O', ['8', '9']], ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(Sc1nncn1Cc1ccco1)C(=O)NCc1cccs1 | {
"ESOL (logS)": -8.4024856,
"LogP": 2.7779000000000007,
"Molecular Weight": 348.4530000000001,
"QED": 0.6647860759801487
} | C15H16N4O2S2 | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[8*]C[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '1... |
O=C(O)CCCCCNC(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.1386376,
"LogP": 2.7148000000000003,
"Molecular Weight": 269.728,
"QED": 0.7481448392835119
} | C13H16ClNO3 | ['[4*]CCCCCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
COCc1nnc(NC(=O)CCn2ccc3cc(C)ccc32)s1 | {
"ESOL (logS)": -7.741705200000001,
"LogP": 2.976420000000001,
"Molecular Weight": 330.41300000000007,
"QED": 0.7542371545598308
} | C16H18N4O2S | ['[3*]OC', '[4*]C[8*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1ccc2cc(C)ccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1ccc2cc(C)ccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CC1(C)CCc2cc3c(cc2N1)NC(C#N)C=C3C(F)(F)F | {
"ESOL (logS)": -3.989986200000003,
"LogP": 4.086680000000003,
"Molecular Weight": 307.319,
"QED": 0.7588012176672284
} | C16H16F3N3 | ['CC1(C)CCc2cc3c(cc2N1)NC(C#N)C=C3C(F)(F)F'] | [] |
c1ccc2sc(C3(N4CCCCC4)CCCC3)cc2c1 | {
"ESOL (logS)": -6.206422200000002,
"LogP": 5.156500000000004,
"Molecular Weight": 285.4559999999999,
"QED": 0.7366974545362778
} | C18H23NS | ['[14*]c1cc2ccccc2s1', '[15*]C1([15*])CCCC1', '[5*]N1CCCCC1'] | [['[15*]C1([15*])CCCC1', '[5*]N1CCCCC1', ['4', '5']], ['[14*]c1cc2ccccc2s1', '[15*]C1([15*])CCCC1', ['14', '15']]] |
CC(C#N)CN(C)c1ccc(C#N)c(C(F)(F)F)c1 | {
"ESOL (logS)": -5.5179396,
"LogP": 3.1729600000000016,
"Molecular Weight": 267.25399999999996,
"QED": 0.8447342835276478
} | C13H12F3N3 | ['[4*]CC(C)C#N', '[5*]N([5*])C', '[16*]c1ccc(C#N)c([16*])c1', '[8*]C(F)(F)F'] | [['[4*]CC(C)C#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc(C#N)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(C#N)c([16*])c1', ['8', '16']]] |
Cn1nccc1CNC(=O)Nc1cccc(N2CCCCC2)c1 | {
"ESOL (logS)": -6.068334000000002,
"LogP": 2.732100000000001,
"Molecular Weight": 313.4050000000002,
"QED": 0.91211789487551
} | C17H23N5O | ['[14*]c1ccnn1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N1CCCCC1'] | [['[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*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCCCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccnn1C', ['8', '14']]] |
C=CCN(C)C(=O)c1coc(COc2ccc(F)cc2Cl)n1 | {
"ESOL (logS)": -8.110964800000001,
"LogP": 3.304100000000002,
"Molecular Weight": 324.739,
"QED": 0.7649786025077924
} | C15H14ClFN2O3 | ['[4*]CC=C', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1Cl', ['3', '16']], ['[4*]CC=C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']]] |
N#Cc1ccc(OCCSc2nnc(CN3CCCC3=O)o2)cc1 | {
"ESOL (logS)": -8.1011666,
"LogP": 2.2347799999999998,
"Molecular Weight": 344.39600000000013,
"QED": 0.5615280644940417
} | C16H16N4O3S | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[10*]N1CCCC1=O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](CCCCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 | {
"ESOL (logS)": -14.051686600000002,
"LogP": 4.097100000000004,
"Molecular Weight": 560.7280000000003,
"QED": 0.1855829868069671
} | C32H48O8 | ['[13*][C@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5([15*])[C@@H](O)[C@]5(O)C(=O)C(C)=C[C@H]5[C@@]4(O1)[C@H](C)C[C@]3(C(=C)C)O2', '[8*]CCCCCCCCCCC', '[8*]CO'] | [['[8*]CCCCCCCCCCC', '[13*][C@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5([15*])[C@@H](O)[C@]5(O)C(=O)C(C)=C[C@H]5[C@@]4(O1)[C@H](C)C[C@]3(C(=C)C)O2', ['8', '13']], ['[8*]CO', '[13*][C@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5([15*])[C@@H](O)[C@]5(O)C(=O)C(C)=C[C@H]5[C@@]4(O1)[C@H](C)C[C@]3(C(=C)C)O2', ['8', '13']]] |
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(CC=C(C)C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | {
"ESOL (logS)": -22.6913852,
"LogP": 5.336100000000011,
"Molecular Weight": 1284.7809999999988,
"QED": 0.1346019015272041
} | C68H121N11O12 | ['[7*]=CC', '[7*]=CC[C@@H](C)[C@H]([8*])O', '[10*]N1C(=O)[C@H]([13*])N(C)C(=O)[C@H](C)N(C)C(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([13*])N(C)C(=O)[C@@H]1[13*]', '[8*]CC', '[8*]CC(C)C', '[7*]=CC[8*]', '[7*]=C(C)C', '[8*]... | [['[7*]=CC', '[7*]=CC[C@@H](C)[C@H]([8*])O', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[10*]N1C(=O)[C@H]([13*])N(C)C(=O)[C@H](C)N(C)C(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([13*])N(C)C(=O)... |
CC(C)(C)CC(=O)Nc1nnc(-c2cccnc2)s1 | {
"ESOL (logS)": -5.251587000000001,
"LogP": 2.974800000000001,
"Molecular Weight": 276.365,
"QED": 0.9354313058837815
} | C13H16N4OS | ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[16*]c1cccnc1'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[16*]c1cccnc1', ['14', '16']]] |
CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)csc2Br)cc1 | {
"ESOL (logS)": -7.806101400000001,
"LogP": 5.387200000000003,
"Molecular Weight": 411.317,
"QED": 0.5794982960338309
} | C17H12BrFO2S2 | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[16*]c1csc(Br)c1[16*]', '[16*]c1ccc(F)cc1'] | [['[16*]c1ccc(S(C)(=O)=O)cc1', '[16*]c1csc(Br)c1[16*]', ['16', '16']], ['[16*]c1csc(Br)c1[16*]', '[16*]c1ccc(F)cc1', ['16', '16']]] |
O=C(Nc1ccc[n+](CC(=O)c2cccc3ccccc23)c1)c1ccccc1 | {
"ESOL (logS)": -8.305428600000003,
"LogP": 4.262500000000004,
"Molecular Weight": 367.42800000000005,
"QED": 0.42316194639716664
} | C24H19N2O2+ | ['[1*]C([6*])=O', '[5*]N[5*]', '[6*]C(=O)C[n+]1cccc([16*])c1', '[16*]c1cccc2ccccc12', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[6*]C(=O)C[n+]1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C[n+]1cccc([16*])c1', '[16*]c1cccc2ccccc12', ['6', '16']]] |
CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"ESOL (logS)": -8.417197800000004,
"LogP": 3.5290000000000017,
"Molecular Weight": 502.56900000000036,
"QED": 0.5373999566497955
} | C28H28F2N6O | ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', '[16*]c1cc(F)c([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)c([16*])c(F)c1', ['6', '16']], ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', '[16*]c1cc(... |
Cc1cc(C(=O)Nc2ccnn2Cc2cccc(Cl)c2)n(C)n1 | {
"ESOL (logS)": -6.262486800000001,
"LogP": 2.8790200000000006,
"Molecular Weight": 329.79100000000005,
"QED": 0.8001068814344511
} | C16H16ClN5O | ['[14*]c1cc(C)nn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)nn1C', ['6', '14']], ['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COCC(C)NS(=O)(=O)c1cccc(-n2cnnn2)c1 | {
"ESOL (logS)": -5.580073,
"LogP": -0.02450000000000041,
"Molecular Weight": 297.34000000000003,
"QED": 0.8039326174871876
} | C11H15N5O3S | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[9*]n1cnnn1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['9', '16']]] |
C=C(c1ccccc1OC(C)c1ccc(Cl)cc1)n1ccnc1 | {
"ESOL (logS)": -8.628993200000004,
"LogP": 5.1955000000000044,
"Molecular Weight": 324.811,
"QED": 0.6450053897678637
} | C19H17ClN2O | ['[16*]c1ccccc1C(=C)n1ccnc1', '[3*]O[3*]', '[4*]C([8*])C', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C(=C)n1ccnc1', ['3', '16']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCCc1nn2c(N)c(C#N)cnc2c1-c1ccccc1 | {
"ESOL (logS)": -5.149140600000001,
"LogP": 2.8026800000000014,
"Molecular Weight": 277.331,
"QED": 0.7978824721761326
} | C16H15N5 | ['[8*]CCC', '[14*]c1nn2c(N)c(C#N)cnc2c1[16*]', '[16*]c1ccccc1'] | [['[8*]CCC', '[14*]c1nn2c(N)c(C#N)cnc2c1[16*]', ['8', '14']], ['[14*]c1nn2c(N)c(C#N)cnc2c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccnc2Cl)c1C | {
"ESOL (logS)": -6.933764,
"LogP": 2.678040000000001,
"Molecular Weight": 349.774,
"QED": 0.49067002066103715
} | C16H16ClN3O4 | ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccnc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccnc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']]] |
CCCC(Cc1ccccc1)NC(=O)c1cnn(-c2ccncc2)c1C | {
"ESOL (logS)": -9.1920496,
"LogP": 3.7169200000000027,
"Molecular Weight": 348.45000000000005,
"QED": 0.7078337789495436
} | C21H24N4O | ['[4*]C(C[8*])CCC', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C[8*])CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[4*]C(C[8*])CCC', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
Nc1c(F)cccc1C(=O)NCc1ccccc1F | {
"ESOL (logS)": -4.9825158,
"LogP": 2.4770000000000003,
"Molecular Weight": 262.259,
"QED": 0.8348163035839908
} | C14H12F2N2O | ['[16*]c1cccc(F)c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1N', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
O=C(c1ccc(COc2ncnc3sccc23)cc1)N1CCCC1 | {
"ESOL (logS)": -6.783373000000002,
"LogP": 3.506300000000002,
"Molecular Weight": 339.4200000000002,
"QED": 0.7298271438531224
} | C18H17N3O2S | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ncnc2sccc12', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2sccc12', ['3', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nnsc1C(=O)N1CCC(CC(=O)NCC2CC2)CC1 | {
"ESOL (logS)": -6.160553400000001,
"LogP": 1.61502,
"Molecular Weight": 322.4340000000001,
"QED": 0.8935662077900627
} | C15H22N4O2S | ['[14*]c1snnc1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1snnc1C', ['6', '14']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CNC(=O)c1cccc(CC2COc3cc(OC)ccc3C2)c1 | {
"ESOL (logS)": -6.261180200000001,
"LogP": 2.848600000000001,
"Molecular Weight": 311.38100000000003,
"QED": 0.9442966625251875
} | C19H21NO3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[15*]C1COc2cc([16*])ccc2C1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OC', '[15*]C1COc2cc([16*])ccc2C1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[15*]C1COc2cc([16*])ccc2C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
N#Cc1c[nH]c(C(=O)Nc2ccc(-c3cccnc3)cc2C2=CCCCC2)n1 | {
"ESOL (logS)": -7.562894000000004,
"LogP": 4.553080000000003,
"Molecular Weight": 369.4280000000002,
"QED": 0.7050263638592603
} | C22H19N5O | ['[14*]c1nc(C#N)c[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(C2=CCCCC2)c1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C2=CCCCC2)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C#N)c[nH]1', ['6', '14']], ['[16*]c1ccc([16*])c(C2=CCCCC2)c1', '[16*]c1cccnc1', ['16', '16']]] |
CNC(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1 | {
"ESOL (logS)": -5.996286800000001,
"LogP": 2.463840000000001,
"Molecular Weight": 318.398,
"QED": 0.9090681351333249
} | C16H18N2O3S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)ccc1C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)ccc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(Cn1c(=O)[nH]c2ccccc21)Nc1nnc(C(F)(F)F)s1 | {
"ESOL (logS)": -4.818715999999999,
"LogP": 1.8385999999999993,
"Molecular Weight": 343.29,
"QED": 0.7588635953503208
} | C12H8F3N5O2S | ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc21', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc21', ['8', '9']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CC(C)CNC(=O)c1nccc2c(F)ccc(N)c12 | {
"ESOL (logS)": -4.825457,
"LogP": 2.3419000000000003,
"Molecular Weight": 261.3,
"QED": 0.8332114446586072
} | C14H16FN3O | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccc2c(F)ccc(N)c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nccc2c(F)ccc(N)c12', ['6', '14']]] |
CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](OP(=O)(Oc4ccccc4)Oc4ccccc4)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@H](OC(=O)CC)[C@@H](C)C(=O)[C@H](C)C[C@]2(C)O)O[C@H](C)C[C@@H]1N(C)C | {
"ESOL (logS)": -22.757702000000005,
"LogP": 7.997800000000012,
"Molecular Weight": 1078.2399999999996,
"QED": 0.08680004903242607
} | C55H84NO18P | ['[1*]C(=O)CC', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@@]1(C)O', '[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', '[3*]OC', '[3*]OP(=O)(O[3*])O[3*]', '[16*]c... | [['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', ['3', '13']], ... |
O=C(NCCn1c(C2CC2)n[nH]c1=S)c1ccc(-n2cccc2)nc1 | {
"ESOL (logS)": -7.4828095,
"LogP": 2.43379,
"Molecular Weight": 354.4390000000001,
"QED": 0.6664153248450526
} | C17H18N6OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1c([14*])n[nH]c1=S', '[15*]C1CC1', '[14*]c1ccc([16*])cn1', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c([14*])n[nH]c1=S', ['8', '9']], ['[9*]n1cccc1', '[14*]c1ccc([16*])cn1', ['9', '14']], ['[9*]n1c([14*])n[nH]c1=S', '[15*]C1CC1', ['14', '15']]] |
Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 | {
"ESOL (logS)": -7.248276800000002,
"LogP": 5.146600000000003,
"Molecular Weight": 388.374,
"QED": 0.5255882445901335
} | C18H11F3N4OS | ['[16*]c1cccc2sc(N)nc12', '[3*]O[3*]', '[14*]c1cc([14*])ncn1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc2sc(N)nc12', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc([14*])ncn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 | {
"ESOL (logS)": -13.648732000000006,
"LogP": -1.1004999999999896,
"Molecular Weight": 599.6850000000002,
"QED": 0.1166525051803466
} | C30H41N5O8 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C... |
CCCCCCCCCCN(CCCCCCCCCC)c1nc(C)cc(CCN(C)C)n1 | {
"ESOL (logS)": -23.738388600000008,
"LogP": 7.9769200000000104,
"Molecular Weight": 460.79500000000024,
"QED": 0.16415844652636005
} | C29H56N4 | ['[4*]CCCCCCCCCC', '[5*]N([5*])[5*]', '[4*]CCCCCCCCCC', '[14*]c1cc(C)nc([14*])n1', '[4*]CC[8*]', '[5*]N(C)C'] | [['[4*]CCCCCCCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCCCCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[14*]c1cc(C)nc([14*])n1', ['8', '14']]] |
COc1cc2nccc(NC(CS)C(=O)NCC(=O)O)c2cc1C(N)=O | {
"ESOL (logS)": -7.473784,
"LogP": 0.2533999999999997,
"Molecular Weight": 378.41000000000014,
"QED": 0.4143285025622197
} | C16H18N4O5S | ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])CS', '[5*]N[5*]', '[4*]CC(=O)O', '[6*]C(N)=O'] | [['[1*]C(=O)C([4*])CS', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[1*]C(=O)C([4*])CS', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['6', ... |
CC1CCN(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)CC1 | {
"ESOL (logS)": -5.858115000000001,
"LogP": 2.1486,
"Molecular Weight": 349.4350000000001,
"QED": 0.6759509009932849
} | C16H20FN5OS | ['[5*]N1CCC(C)CC1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[16*]c1cccc(F)c1', ['14', '16']]] |
CC(=O)c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12 | {
"ESOL (logS)": -5.434583600000002,
"LogP": 2.4155999999999995,
"Molecular Weight": 394.6380000000002,
"QED": 0.6954589626624279
} | C15H14Cl3NO5 | ['[6*]C(C)=O', '[9*]n1c(Cl)c([16*])c2cc(Cl)c(Cl)cc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[6*]C(C)=O', '[9*]n1c(Cl)c([16*])c2cc(Cl)c(Cl)cc21', ['6', '16']], ['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1c(Cl)c([16*])c2cc(Cl)c(Cl)cc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
COc1ccnc(N2CCN(C(=O)c3cc[nH]n3)CC2)n1 | {
"ESOL (logS)": -3.4930692000000003,
"LogP": 0.1706999999999999,
"Molecular Weight": 288.3110000000001,
"QED": 0.8660800762537151
} | C13H16N6O2 | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']]] |
CC1=CCC2CN(C(=O)c3ccc(-c4cc[nH]n4)cc3)CC2C1 | {
"ESOL (logS)": -5.2360114000000015,
"LogP": 3.5050000000000017,
"Molecular Weight": 307.3970000000001,
"QED": 0.8632325090646739
} | C19H21N3O | ['[5*]N1CC2CC=C(C)CC2C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N1CC2CC=C(C)CC2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cc[nH]n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)ccc1-n1cnc(C)n1 | {
"ESOL (logS)": -8.723679000000004,
"LogP": 4.330320000000004,
"Molecular Weight": 470.5770000000003,
"QED": 0.4699381048043161
} | C27H30N6O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1cccc2ccccc12', '[9*]n1cnc(C)n1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*][C@H]([8*])C', '[16*]c1cccc2ccccc12', ['8', '... |
CC(O)CNC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 | {
"ESOL (logS)": -7.031149599999999,
"LogP": 1.9790999999999996,
"Molecular Weight": 327.793,
"QED": 0.7886862897088078
} | C13H14ClN3O3S | ['[4*]CC(C)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COC(=O)CCCNC(=O)COc1cccc(OC)c1 | {
"ESOL (logS)": -7.828451599999999,
"LogP": 1.143399999999999,
"Molecular Weight": 281.308,
"QED": 0.5711918216075326
} | C14H19NO5 | ['[3*]OC', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)CCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
CC(=O)Nc1ccc(F)c(C(=O)OC(C)Cn2cccn2)c1 | {
"ESOL (logS)": -6.4393588,
"LogP": 2.2260999999999997,
"Molecular Weight": 305.30899999999997,
"QED": 0.8597161005511301
} | C15H16FN3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C(C)C[8*]', '[9*]n1cccn1', ['8', '9']]] |
COc1ccc(-n2cnnn2)c(NC(=O)c2n[nH]c3c2CCC3)c1 | {
"ESOL (logS)": -4.938108400000001,
"LogP": 1.1349999999999998,
"Molecular Weight": 325.33200000000016,
"QED": 0.7438623806491392
} | C15H15N7O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1cnnn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2c1CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2c1CCC2', ['6', '14']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']]] |
CCNC(=O)C1CCCN(C(=O)NC(C)COc2cccc(C)c2)C1 | {
"ESOL (logS)": -7.5658584,
"LogP": 2.3200199999999995,
"Molecular Weight": 347.45900000000006,
"QED": 0.8295612516638788
} | C19H29N3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[3*]O[3*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1... |
Cc1ccc(O[C@H](C)C(=O)O[C@@H]2CCSC2)c(Br)c1 | {
"ESOL (logS)": -6.927917200000001,
"LogP": 3.573520000000003,
"Molecular Weight": 345.2579999999999,
"QED": 0.7818417144830061
} | C14H17BrO3S | ['[16*]c1ccc(C)cc1Br', '[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', '[3*]O[3*]', '[15*][C@@H]1CCSC1'] | [['[1*]C(=O)[C@H]([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1CCSC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1Br', ['3', '16']]] |
CCOC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 | {
"ESOL (logS)": -5.0019762000000005,
"LogP": 2.772900000000001,
"Molecular Weight": 267.266,
"QED": 0.6811370692824512
} | C10H9N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([N+](=O)[O-])cc2s1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc2ccc([N+](=O)[O-])cc2s1', ['5', '14']]] |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4cnn-3c24)[nH]1)C(C)C | {
"ESOL (logS)": -14.945715600000003,
"LogP": 5.9996000000000045,
"Molecular Weight": 792.8979999999999,
"QED": 0.12751756585750365
} | C41H48N10O7 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', '[14*]c1cnc([14*])[nH]1', '[16*]c1ccc2c(c1)Oc1ccc([16*])c3cnn-2c13', '[14*]c1cnc([14*])[nH]1', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=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(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C... |
COc1ccc(Cn2cnc3sc4c(c3c2=O)CCC(NCc2c(C)noc2C)C4)c2ccccc12 | {
"ESOL (logS)": -9.889494000000004,
"LogP": 4.920040000000004,
"Molecular Weight": 500.62400000000036,
"QED": 0.3564244168035803
} | C28H28N4O3S | ['[3*]OC', '[16*]c1ccc([16*])c2ccccc12', '[8*]C[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCC([15*])C3', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[3*]OC', '[16*]c1ccc([16*])c2ccccc12', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2sc3c(c2c1=O)CCC([15*])C3', ['5', '15']], ['[8*]C[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCC([15*])C3', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])c2ccccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', [... |
C=CCn1c(C)nnc1SCC(=O)Nc1cc(Cl)ccc1C | {
"ESOL (logS)": -8.1554958,
"LogP": 3.4651400000000017,
"Molecular Weight": 336.84800000000007,
"QED": 0.6479048118469677
} | C15H17ClN4OS | ['[8*]CC=C', '[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[8*]CC=C', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
Cc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1I | {
"ESOL (logS)": -6.991367400000001,
"LogP": 3.277820000000001,
"Molecular Weight": 396.184,
"QED": 0.5482119566799741
} | C15H13IN2O3 | ['[7*]=Cc1c([14*])[nH]c(C)c1I', '[6*]C(=O)O', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[6*]C(=O)O', '[7*]=Cc1c([14*])[nH]c(C)c1I', ['6', '14']], ['[7*]=Cc1c([14*])[nH]c(C)c1I', '[1*]C(=O)C=[7*]', ['7', '7']]] |
COC(=O)NCC(=O)NCc1ccc(-n2cncn2)cc1 | {
"ESOL (logS)": -4.956514,
"LogP": 0.23949999999999938,
"Molecular Weight": 289.295,
"QED": 0.8212925604010087
} | C13H15N5O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]... |
O=C1CC(c2nc(-c3cccs3)no2)CN1c1ccccc1 | {
"ESOL (logS)": -5.751187200000001,
"LogP": 3.3186000000000018,
"Molecular Weight": 311.36600000000004,
"QED": 0.7442776889517336
} | C16H13N3O2S | ['[10*]N1CC([15*])CC1=O', '[14*]c1noc([14*])n1', '[14*]c1cccs1', '[16*]c1ccccc1'] | [['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1', ['10', '16']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']], ['[14*]c1noc([14*])n1', '[10*]N1CC([15*])CC1=O', ['14', '15']]] |
O=C(NC1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -5.885471000000001,
"LogP": 2.1435000000000004,
"Molecular Weight": 322.4300000000001,
"QED": 0.9233916058014572
} | C16H22N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
NCCC[C@@](N)(CF)C(=O)O | {
"ESOL (logS)": -3.832363,
"LogP": -0.5231000000000001,
"Molecular Weight": 164.18,
"QED": 0.5095610383894617
} | C6H13FN2O2 | ['NCCC[C@@](N)(CF)C(=O)O'] | [] |
Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1ccco1 | {
"ESOL (logS)": -5.6293648,
"LogP": 2.0814199999999996,
"Molecular Weight": 308.721,
"QED": 0.8474573380256366
} | C14H13ClN2O4 | ['[16*]c1ccc(Cl)cc1C', '[3*]O[3*]', '[4*]CC(=O)NNC([6*])=O', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]CC(=O)NNC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1C', ['3', '16']], ['[4*]CC(=O)NNC([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CC(=O)N[C@H]1CSCc2ccc(cc2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | {
"ESOL (logS)": -15.67667239999999,
"LogP": -1.0018600000000084,
"Molecular Weight": 1174.4909999999993,
"QED": 0.028537927502775094
} | C54H75N15O9S3 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1CSCc2ccc(cc2)CSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=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', '[6*]C(N)=O', '[8*]C[8*]', '[16*]c1ccccc1', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]CS', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]C[8*]', '[1... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1CSCc2ccc(cc2)CSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=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']], ... |
c1ccc2c(c1)CCCC2CCCN1CCN(C2CCCCC2)CC1 | {
"ESOL (logS)": -8.566751000000004,
"LogP": 4.837000000000005,
"Molecular Weight": 340.55500000000023,
"QED": 0.7567834333385269
} | C23H36N2 | ['[4*]CCCC1CCCc2ccccc21', '[5*]N1CCN([5*])CC1', '[15*]C1CCCCC1'] | [['[4*]CCCC1CCCc2ccccc21', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[15*]C1CCCCC1', ['5', '15']]] |
CC(=O)NC(C)(C)c1noc(-c2cc(F)c(F)c(F)c2)n1 | {
"ESOL (logS)": -5.1761754,
"LogP": 2.525100000000001,
"Molecular Weight": 299.25199999999995,
"QED": 0.8843009323024633
} | C13H12F3N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', '[16*]c1cc(F)c(F)c(F)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cc(F)c(F)c(F)c1', ['14', '16']]] |
CN(C(=O)Cn1cc(N)cn1)c1ccc(C#N)cc1 | {
"ESOL (logS)": -3.8767296,
"LogP": 0.9999799999999998,
"Molecular Weight": 255.28100000000003,
"QED": 0.8857432482686655
} | C13H13N5O | ['[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1cc(N)cn1', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(N)cn1', ['8', '9']]] |
O=C(O)Cc1nn(Cc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(=O)c2ccccc12 | {
"ESOL (logS)": -9.298378000000003,
"LogP": 4.393900000000003,
"Molecular Weight": 437.45500000000015,
"QED": 0.4229729855242542
} | C26H19N3O4 | ['[8*]CC(=O)O', '[9*]n1nc([14*])c2ccccc2c1=O', '[8*]C[8*]', '[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']], ['[8*]CC(=O)O', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '14']], ['[8*]C[8*]', '[14*]c1nc([14*])c([14*])o1', ['8', '14']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CCOc1ccc(CC(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)cc1 | {
"ESOL (logS)": -10.916840200000003,
"LogP": 4.763600000000004,
"Molecular Weight": 400.9310000000001,
"QED": 0.5924611444295036
} | C21H21ClN2O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc... |
CS(=O)(=O)NCCCSc1nc2cc(Cl)ccc2o1 | {
"ESOL (logS)": -7.456040600000001,
"LogP": 2.512600000000001,
"Molecular Weight": 320.82300000000004,
"QED": 0.6537638334395544
} | C11H13ClN2O3S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CCC[4*]', '[11*]S[11*]', '[14*]c1nc2cc(Cl)ccc2o1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[11*]S[11*]', '[14*]c1nc2cc(Cl)ccc2o1', ['11', '14']]] |
CCOC(=O)C(C)c1nc2cc(N3CCOCC3)c(F)cc2[nH]c1=O | {
"ESOL (logS)": -5.4902464,
"LogP": 1.5654,
"Molecular Weight": 349.362,
"QED": 0.8436383572477
} | C17H20FN3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([8*])C', '[14*]c1nc2cc([16*])c(F)cc2[nH]c1=O', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([8*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCOCC1', '[14*]c1nc2cc([16*])c(F)cc2[nH]c1=O', ['5', '16']], ['[1*]C(=O)C([8*])C', '[14*]c1nc2cc([16*])c(F)cc2[nH]c1=O', ['8', '14']]] |
Cc1cc(C)c(C(=O)N(C)Cc2cc(Cl)cc(Cl)c2)c(=O)[nH]1 | {
"ESOL (logS)": -6.214742600000001,
"LogP": 3.5707400000000025,
"Molecular Weight": 339.22200000000004,
"QED": 0.9294330839833458
} | C16H16Cl2N2O2 | ['[16*]c1c(C)cc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cc(Cl)cc(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', '[16*]c1c(C)cc(C)[nH]c1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc(Cl)cc(Cl)c1', ['8', '16']]] |
CCCCNS(=O)(=O)c1ccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)cc1 | {
"ESOL (logS)": -9.213493600000001,
"LogP": 3.2043000000000017,
"Molecular Weight": 435.93300000000016,
"QED": 0.4580241759714092
} | C20H22ClN3O4S | ['[4*]CCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[6*]C(=O)N/N=C1\\CCc2c(Cl)ccc(O)c21'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(=O)N/N=C1\\CCc2c(Cl)ccc(O)c21', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
O=C(Nc1cccc(-n2cnnc2)c1)c1ccnc(NC2CCCC2)c1 | {
"ESOL (logS)": -7.231675000000003,
"LogP": 3.2691000000000017,
"Molecular Weight": 348.4100000000002,
"QED": 0.7391007746536121
} | C19H20N6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnc1', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[9*]n1cnnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Oc4ccc(C(F)(F)F)cn4)C1)C(C3)C2 | {
"ESOL (logS)": -7.338747200000002,
"LogP": 3.370300000000002,
"Molecular Weight": 453.4610000000001,
"QED": 0.7544537784893741
} | C22H26F3N3O4 | ['[6*]C(N)=O', '[15*][C@H]1C2CC3CC1C[C@]([15*])(C3)C2', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CC[C@@H]([15*])C1', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC[C@@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[15*][C@H]1C2CC3CC1C[C@]([15*])(C3)C2', ['3', '15']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[6*]C(N)=O', '[15*][C@H]1C2CC3CC1C[C@](... |
Cc1occc1CN(C)C(=O)NC1CCCCC1 | {
"ESOL (logS)": -5.343256,
"LogP": 3.062120000000002,
"Molecular Weight": 250.34199999999996,
"QED": 0.8957317877987191
} | C14H22N2O2 | ['[16*]c1ccoc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']]] |
Br.COc1ccc2c(c1)CCCC2C(C)NCC(O)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -10.307843200000002,
"LogP": 5.423500000000005,
"Molecular Weight": 474.3610000000001,
"QED": 0.587535790520733
} | C22H27BrF3NO2 | ['Br', '[3*]OC', '[4*]C(C)C1CCCc2cc([16*])ccc21', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[3*]OC', '[4*]C(C)C1CCCc2cc([16*])ccc21', ['3', '16']], ['[4*]C(C)C1CCCc2cc([16*])ccc21', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1csc([C@@H](C)NC(=O)N[C@H](C)c2oc3ccc(F)cc3c2C)n1 | {
"ESOL (logS)": -7.647923600000002,
"LogP": 4.766640000000003,
"Molecular Weight": 361.44200000000006,
"QED": 0.7034864348975285
} | C18H20FN3O2S | ['[14*]c1nc(C)cs1', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[14*]c1oc2ccc(F)cc2c1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[14*]c1nc(C)cs1', ['8', '14']], ['[4*][C@@H]([8*])C', '[14*]c1oc2ccc(F)cc2c1C', ['8', '14']]] |
CN(Cc1cccnc1)C(=O)c1cc(Cn2cnc3ccccc32)on1 | {
"ESOL (logS)": -7.023817600000001,
"LogP": 2.7398000000000007,
"Molecular Weight": 347.37800000000004,
"QED": 0.5546778827347639
} | C19H17N5O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccnc1', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[8*]C[8*]', '[9*]n1cnc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cnc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(NO)N1CCN(C(=S)N/N=C/c2ccccc2O)CC1 | {
"ESOL (logS)": -2.9306536000000003,
"LogP": 0.31699999999999956,
"Molecular Weight": 323.37800000000016,
"QED": 0.2706024326112232
} | C13H17N5O3S | ['[1*]C(=O)NO', '[5*]N1CCN(C(=S)N/N=C/c2ccccc2O)CC1'] | [['[1*]C(=O)NO', '[5*]N1CCN(C(=S)N/N=C/c2ccccc2O)CC1', ['1', '5']]] |
COc1cc(N2C(=O)c3ccc(Sc4ccccc4)cc3C2=O)ccc1OCCN1CCCC1 | {
"ESOL (logS)": -11.533016400000006,
"LogP": 5.121600000000006,
"Molecular Weight": 474.58200000000045,
"QED": 0.4224745788085591
} | C27H26N2O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[11*]S[11*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']], ['[11*]S[11*]', '[10*]N1C(=O)c2ccc([16... |
Cc1ccc(C(=O)CNC(=O)c2ccc(F)c(F)c2F)cc1 | {
"ESOL (logS)": -6.412842800000002,
"LogP": 3.0250200000000014,
"Molecular Weight": 307.271,
"QED": 0.6969380982775649
} | C16H12F3NO2 | ['[16*]c1ccc(C)cc1', '[4*]CC([6*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1F', ['6', '16']]] |
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