smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccccc1S(=O)(=O)NC(C(N)=O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.2412208,
"LogP": 1.63902,
"Molecular Weight": 322.361,
"QED": 0.8767171649400001
} | C15H15FN2O3S | ['[12*]S(=O)(=O)c1ccccc1C', '[5*]N[5*]', '[4*]C([8*])C(N)=O', '[16*]c1ccc(F)cc1'] | [['[4*]C([8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C', ['5', '12']], ['[4*]C([8*])C(N)=O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCCCCC[C@@H]1C[C@@H]1CCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C | {
"ESOL (logS)": -23.679249600000002,
"LogP": 5.215700000000004,
"Molecular Weight": 535.7030000000002,
"QED": 0.07821979710764972
} | C27H54NO7P | ['[8*]CCCCCC', '[15*][C@@H]1C[C@@H]1[15*]', '[1*]C(=O)CCCCCCCCC[8*]', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', '[5*][N+](C)(C)C'] | [['[1*]C(=O)CCCCCCCCC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*][N+](C)(C)C', ['4', '5']], ['[8*]CCCCCC', '[15*][C@@H]1C[C@@H]1[15*]', ['8', '15']], ['[1*]... |
CN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccn1 | {
"ESOL (logS)": -5.5295482,
"LogP": 1.6084999999999998,
"Molecular Weight": 319.38599999999997,
"QED": 0.8582077363053864
} | C15H17N3O3S | ['[5*]N([5*])C', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N(C)C', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])C', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1 | {
"ESOL (logS)": -9.717102600000004,
"LogP": 3.140600000000002,
"Molecular Weight": 523.6330000000003,
"QED": 0.5595455488493226
} | C22H22FN3O5S3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccc(F)cc1', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccc(F)cc1', ['7', '7']], ['[4*]CC[8*]', '[7*]=C1SC(=O)N([10*])C1=O', ['8', '1... |
O=C(CC(F)(F)F)N1CCN(C(=O)NCCc2ccccn2)CC1 | {
"ESOL (logS)": -5.571978400000001,
"LogP": 1.4303000000000001,
"Molecular Weight": 344.3370000000001,
"QED": 0.8986583856402016
} | C15H19F3N4O2 | ['[1*]C(=O)CC(F)(F)F', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC(F)(F)F', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cc1ccc(C(=O)NC2CC2)cc1Oc1nncc2c1cnn2-c1ccc(F)cc1F | {
"ESOL (logS)": -8.265294000000004,
"LogP": 4.0866200000000035,
"Molecular Weight": 421.4070000000001,
"QED": 0.5250361268941472
} | C22H17F2N5O2 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[3*]O[3*]', '[9*]n1ncc2c([14*])nncc21', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[9*]n1ncc2c([14*])nncc21', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[9*]n1ncc2c([14*])nncc21', '[16*]c1ccc(F)cc1F', ['9', '16']]] |
Cc1c(S(=O)(=O)NCc2ccc(Cl)c(Cl)c2)[nH]c2ccccc12 | {
"ESOL (logS)": -7.5103132000000015,
"LogP": 4.2616200000000015,
"Molecular Weight": 369.273,
"QED": 0.7218644792548798
} | C16H14Cl2N2O2S | ['[12*]S(=O)(=O)c1[nH]c2ccccc2c1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1[nH]c2ccccc2c1C', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
Cc1ccc(N2CCC(N3CCOC(c4nc(C)n[nH]4)C3)C2=O)cc1 | {
"ESOL (logS)": -4.788987199999999,
"LogP": 1.6003399999999997,
"Molecular Weight": 341.4150000000001,
"QED": 0.9178152011973058
} | C18H23N5O2 | ['[16*]c1ccc(C)cc1', '[10*]N1CCC([15*])C1=O', '[5*]N1CCOC([13*])C1', '[14*]c1nc(C)n[nH]1'] | [['[5*]N1CCOC([13*])C1', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccc(C)cc1', ['10', '16']], ['[5*]N1CCOC([13*])C1', '[14*]c1nc(C)n[nH]1', ['13', '14']]] |
O=C(Nc1ccc2[nH]c(=O)sc2c1)c1c(F)cccc1F | {
"ESOL (logS)": -4.854679600000001,
"LogP": 3.1201000000000008,
"Molecular Weight": 306.293,
"QED": 0.7638896505310682
} | C14H8F2N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)sc2c1', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)sc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
Cc1nnnn1Cc1ccc(C(=O)NCCCN2CCOCC2)cc1 | {
"ESOL (logS)": -6.931007400000001,
"LogP": 0.4819200000000008,
"Molecular Weight": 344.41900000000015,
"QED": 0.735675396274452
} | C17H24N6O2 | ['[9*]n1nnnc1C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1nnnc1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COCCNC(=O)CN1CCN(Cc2nc3c(F)cccc3[nH]2)CC1 | {
"ESOL (logS)": -7.091128000000001,
"LogP": 0.5822000000000016,
"Molecular Weight": 349.41,
"QED": 0.7157260881431929
} | C17H24FN5O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1nc2c(F)cccc2[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2c(F)cccc2[nH]1', ['8', '14']]] |
O=S(=O)(c1ccc(Cl)cc1)N1CCCCC1CCN1c2ccccc2Sc2ccc(Cl)cc21 | {
"ESOL (logS)": -11.051665800000004,
"LogP": 7.229600000000006,
"Molecular Weight": 519.5190000000001,
"QED": 0.35668801970406866
} | C25H24Cl2N2O2S2 | ['[12*]S(=O)(=O)c1ccc(Cl)cc1', '[5*]N1CCCCC1[13*]', '[4*]CC[8*]', '[5*]N1c2ccccc2Sc2ccc(Cl)cc21'] | [['[4*]CC[8*]', '[5*]N1c2ccccc2Sc2ccc(Cl)cc21', ['4', '5']], ['[5*]N1CCCCC1[13*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[4*]CC[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
c1cncc(CN2CCC3(CC2)COCCN3CC2CC2)c1 | {
"ESOL (logS)": -5.7646828,
"LogP": 2.1584000000000003,
"Molecular Weight": 301.434,
"QED": 0.8519377557767023
} | C18H27N3O | ['[16*]c1cccnc1', '[4*]C[8*]', '[5*]N1CCC2(CC1)COCCN2[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)COCCN2[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)COCCN2[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(=O)N[C@@H]1[C@H](O[C@H]2C[C@H](C(=O)OC(C)(C)C)[C@@H](C(=O)OC(C)(C)C)C[C@H]2O[C@H](C)C(=O)O)O[C@@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -10.299172400000009,
"LogP": -2.29259999999999,
"Molecular Weight": 753.7920000000006,
"QED": 0.09733364689171185
} | C33H55NO18 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1O[C@@H]([13*])[C@H](O)[C@H]([15*])[C@@H]1[15*]', '[3*]O[3*]', '[15*][C@@H]1C[C@H]([15*])[C@@H]([15*])C[C@@H]1[15*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[3*]O[3*]', '[4*][C@H](C)C(=O)O', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[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)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*][C@H](C)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@H](O)[C@H](... |
Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4 | {
"ESOL (logS)": -3.514753200000001,
"LogP": 3.6447400000000023,
"Molecular Weight": 254.2849999999999,
"QED": 0.5750655240761801
} | C16H14O3 | ['Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4'] | [] |
CCOC(=O)c1nnc(-c2ccc(Br)cc2)o1 | {
"ESOL (logS)": -5.2578236,
"LogP": 2.6758000000000006,
"Molecular Weight": 297.108,
"QED": 0.8148582099948438
} | C11H9BrN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nnc([14*])o1', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nnc([14*])o1', ['6', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1c(F)cccc1C(F)(F)F | {
"ESOL (logS)": -21.733397600000004,
"LogP": 9.2659,
"Molecular Weight": 959.013,
"QED": 0.05066823958472252
} | C46H55F4N6O8PS | ['[8*]CP(=O)(O)[C@@]1([15*])C[C@H]1C=C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[3*]O[3*]', '[14*]c1cc([16*])c2ccc([16*])cc2n1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[4*]C(C)C', '[3*]OC', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1CCCC1', '[16*]c1cccc(... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['3', '15']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']]... |
O=C(O)C(CC[S+]([O-])c1ccccc1)C(=O)N(Nc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -11.209139200000003,
"LogP": 3.945400000000004,
"Molecular Weight": 422.5060000000001,
"QED": 0.30947802319858614
} | C23H22N2O4S | ['O=C(O)C(CC[S+]([O-])c1ccccc1)C(=O)N(Nc1ccccc1)c1ccccc1'] | [] |
CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(Cl)s2)cc1 | {
"ESOL (logS)": -15.206863800000002,
"LogP": 6.9443000000000055,
"Molecular Weight": 675.1540000000001,
"QED": 0.1728677524278805
} | C31H26ClF3N4O4S2 | ['[8*]CCCC', '[9*]n1nc([14*])n([9*])c1=O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Cl)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)s1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])n([9*])c1=O', ['8', '9']], ['[8*]CCCC', '[9*]n1nc([14*])n([9*])c1=O', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']... |
C[C@@H](NC(=O)CCc1nc[nH]n1)c1ccc(-c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -8.203097200000002,
"LogP": 3.4208000000000016,
"Molecular Weight": 338.3860000000001,
"QED": 0.7233332925594125
} | C19H19FN4O | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc[nH]n1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nc[nH]n1', ['8', '14']], ['[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
CC(C)(C)NC(=O)c1cccc(NC(=O)COCC2CC2)c1 | {
"ESOL (logS)": -7.462618000000001,
"LogP": 2.580000000000001,
"Molecular Weight": 304.39000000000004,
"QED": 0.8485658045986357
} | C17H24N2O3 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '1... |
COc1cc(C)c(NC(=O)COc2ccc3c(c2)CCC3)cc1OC | {
"ESOL (logS)": -8.283328000000001,
"LogP": 3.5184200000000025,
"Molecular Weight": 341.40700000000015,
"QED": 0.8733436536343575
} | C20H23NO4 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(C)cc1[16*]', ['5', '16']]] |
CCS(=O)(=O)NCc1ccc(Cl)cc1Cl | {
"ESOL (logS)": -5.797224,
"LogP": 2.4327000000000005,
"Molecular Weight": 268.165,
"QED": 0.9111336117489527
} | C9H11Cl2NO2S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
Cc1ccccc1COC1CCN(C(=O)c2cc[nH]c2)CC1 | {
"ESOL (logS)": -6.433040800000001,
"LogP": 3.1445200000000018,
"Molecular Weight": 298.386,
"QED": 0.9421931071091584
} | C18H22N2O2 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1cc[nH]c1'] | [['[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', '[16*]c1cc[nH]c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
O=C(Nc1cc2c(cc1C(=O)Cc1ccccc1)OCCO2)c1cccs1 | {
"ESOL (logS)": -8.140619400000002,
"LogP": 4.197000000000003,
"Molecular Weight": 379.4370000000001,
"QED": 0.6751060100382391
} | C21H17NO4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc2c(cc1[16*])OCCO2', '[6*]C(=O)C[8*]', '[16*]c1ccccc1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1[16*])OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[6*]C(=O)C[8*]', '[16*]c1cc2c(cc1[16*])OCCO2', ['6', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CC(C#N)N2CCOCC2)c(OC)c1 | {
"ESOL (logS)": -5.8498116,
"LogP": 1.47068,
"Molecular Weight": 276.33599999999996,
"QED": 0.8148904253564447
} | C15H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C(C#N)C[8*]', '[5*]N1CCOCC1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C#N)C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C(C#N)C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(COc1ccccc1)N1CCc2nnc(-c3ccccn3)n2CC1 | {
"ESOL (logS)": -5.7066368,
"LogP": 1.8037999999999998,
"Molecular Weight": 349.39400000000006,
"QED": 0.7181151554220133
} | C19H19N5O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CCc2nnc([14*])n2CC1', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2nnc([14*])n2CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N1CCc2nnc([14*])n2CC1', '[14*]c1ccccn1', ['14', '14']]] |
CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C | {
"ESOL (logS)": -6.584082400000005,
"LogP": 4.287200000000004,
"Molecular Weight": 498.57200000000034,
"QED": 0.33794748673880737
} | C28H34O8 | ['[1*]C(C)=O', '[3*]O[3*]', '[13*][C@@H]1OC(=O)[C@H]2O[C@]23[C@]2(C)[C@H]([15*])C[C@H]4C(C)(C)OC(=O)C=C[C@]4(C)[C@H]2CC[C@@]13C', '[16*]c1ccoc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1OC(=O)[C@H]2O[C@]23[C@]2(C)[C@H]([15*])C[C@H]4C(C)(C)OC(=O)C=C[C@]4(C)[C@H]2CC[C@@]13C', ['3', '15']], ['[13*][C@@H]1OC(=O)[C@H]2O[C@]23[C@]2(C)[C@H]([15*])C[C@H]4C(C)(C)OC(=O)C=C[C@]4(C)[C@H]2CC[C@@]13C', '[16*]c1ccoc1', ['13', '16']]] |
Cc1cc(C(O)COc2ccccc2)cc2c1NC(=O)C2C | {
"ESOL (logS)": -6.306297400000001,
"LogP": 3.1630200000000013,
"Molecular Weight": 297.35400000000004,
"QED": 0.9110531847050619
} | C18H19NO3 | ['[16*]c1cc(C)c2c(c1)C(C)C(=O)N2', '[4*]CC([8*])O', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC([8*])O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC([8*])O', '[16*]c1cc(C)c2c(c1)C(C)C(=O)N2', ['8', '16']]] |
CCc1[nH]c2ccc(OC)cc2c1C[C@@H]1CCCN1C | {
"ESOL (logS)": -6.417458400000001,
"LogP": 3.375600000000002,
"Molecular Weight": 272.39199999999994,
"QED": 0.9239425371101052
} | C17H24N2O | ['[8*]CC', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', '[3*]OC', '[8*]C[8*]', '[13*][C@@H]1CCCN1C'] | [['[3*]OC', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['3', '16']], ['[8*]C[8*]', '[13*][C@@H]1CCCN1C', ['8', '13']], ['[8*]CC', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['8', '16']]] |
CC(=O)NCC1CCCN1c1ncc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cc1C#N | {
"ESOL (logS)": -9.718524600000002,
"LogP": 2.4859800000000005,
"Molecular Weight": 513.6060000000003,
"QED": 0.4628668587307822
} | C27H31N9O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[14*]c1ncc([16*])cc1C#N', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCCC1[13*]', '[14*]c1ncc([16*])cc1C#N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCCC1[13... |
CC(C)n1ncc2cc(C(=O)N3CCC(CC(N)=O)CC3)cnc21 | {
"ESOL (logS)": -5.5423788,
"LogP": 1.7397999999999996,
"Molecular Weight": 329.40400000000005,
"QED": 0.924149522187455
} | C17H23N5O2 | ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2cc([16*])cnc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', ['8', '9']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
O=C(NC1CC1)c1cc(Cl)ccc1[N+](=O)[O-] | {
"ESOL (logS)": -4.6364572,
"LogP": 2.1403999999999996,
"Molecular Weight": 240.646,
"QED": 0.6498695021935764
} | C10H9ClN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1cc(Cl)ccc1[N+](=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1[N+](=O)[O-]', ['6', '16']]] |
OCc1c(-c2ccncc2)nc2sc(-c3ccncc3)nn12 | {
"ESOL (logS)": -4.9664678,
"LogP": 2.4071,
"Molecular Weight": 309.354,
"QED": 0.6286887572469607
} | C15H11N5OS | ['[8*]CO', '[14*]c1nn2c([14*])c([14*])nc2s1', '[16*]c1ccncc1', '[16*]c1ccncc1'] | [['[8*]CO', '[14*]c1nn2c([14*])c([14*])nc2s1', ['8', '14']], ['[14*]c1nn2c([14*])c([14*])nc2s1', '[16*]c1ccncc1', ['14', '16']], ['[14*]c1nn2c([14*])c([14*])nc2s1', '[16*]c1ccncc1', ['14', '16']]] |
COc1cccc(Nc2nc(N3CCN(CCO)CC3)nc3c2cnn3-c2ccccc2)c1 | {
"ESOL (logS)": -8.745927400000001,
"LogP": 2.6820000000000013,
"Molecular Weight": 445.52700000000016,
"QED": 0.44873569159118115
} | C24H27N7O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[9*]n1ncc2c([14*])nc([14*])nc21', '[5*]N1CCN([5*])CC1', '[4*]CCO', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[9*]n1ncc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[9*]n1ncc2c([14*])nc([14*])nc21', ... |
O=c1cc(OCc2ccccn2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCC3N1 | {
"ESOL (logS)": -7.102949200000002,
"LogP": 3.6420000000000012,
"Molecular Weight": 398.4660000000002,
"QED": 0.5505632800629836
} | C24H22N4O2 | ['[9*]n1ccc([16*])cc1=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1', '[16*]c1ccc2c3c([nH]c2c1)CC1CCC3N1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1ccc([16*])cc1=O', ['3', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[9*]n1ccc([16*])cc1=O', '[16*]c1ccc2c3c([nH]c2c1)CC1CCC3N1', ['9', '16']]] |
N#CC1(C(=O)N(Cc2cccc(F)c2)C2CC2)CCCC1 | {
"ESOL (logS)": -6.585798400000002,
"LogP": 3.400680000000002,
"Molecular Weight": 286.3500000000001,
"QED": 0.8511228731166356
} | C17H19FN2O | ['[15*]C1(C#N)CCCC1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1(C#N)CCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(O)c1cc(O)c2ccc(F)cc2n1 | {
"ESOL (logS)": -2.654343,
"LogP": 1.7776999999999998,
"Molecular Weight": 207.15999999999997,
"QED": 0.7471837240757349
} | C10H6FNO3 | ['[6*]C(=O)O', '[14*]c1cc(O)c2ccc(F)cc2n1'] | [['[6*]C(=O)O', '[14*]c1cc(O)c2ccc(F)cc2n1', ['6', '14']]] |
COc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1 | {
"ESOL (logS)": -7.157784000000002,
"LogP": 4.2093000000000025,
"Molecular Weight": 328.37500000000006,
"QED": 0.609359162000583
} | C20H16N4O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([16*])ccn1', '[14*]c1n[nH]cc1[16*]', '[14*]c1ccccn1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1n[nH]cc1[16*]', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1cc([16*])ccn1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1cc([16*])ccn1', '[14*]c1n[nH]cc1[16*]', ['16', '16']]] |
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)N1CCN(C(=O)Cn2cc(F)c(=O)[nH]c2=O)CC1 | {
"ESOL (logS)": -8.337473,
"LogP": 1.2419999999999998,
"Molecular Weight": 666.6150000000002,
"QED": 0.37614562040589444
} | C32H31FN4O11 | ['[3*]OC', '[16*]c1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc([16*])c1[16*]', '[3*]OC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[9*]n1cc(F)c(=O)[nH]c1=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)c... |
Cc1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2 | {
"ESOL (logS)": -2.7408298000000006,
"LogP": 2.454320000000001,
"Molecular Weight": 271.711,
"QED": 0.49354773694993975
} | C13H10ClN5 | ['Cc1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2'] | [] |
CCc1ccc(S(=O)(=O)NCc2nc[nH]n2)s1 | {
"ESOL (logS)": -5.338074000000001,
"LogP": 0.9071,
"Molecular Weight": 272.355,
"QED": 0.8464378223776742
} | C9H12N4O2S2 | ['[8*]CC', '[12*]S(=O)(=O)c1ccc([14*])s1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc[nH]n1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])s1', ['5', '12']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc[nH]n1', ['8', '14']]] |
CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCc4cn(CCOCCOCCOCCn5cc(CNC(=O)Nc6ccc(-c7nc8n(Cc9c(F)cccc9F)cc(C(=O)OCC)c(=O)n8c7CN(C)Cc7ccccc7)cc6)nn5)nn4)cc3)c(CN(C)Cc3ccccc3)n2c1=O | {
"ESOL (logS)": -39.976257,
"LogP": 9.4862,
"Molecular Weight": 1521.6049999999998,
"QED": 0.01612808592561481
} | C78H80F4N18O11 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)n2c([14*])c([14*])nc12', '[8*]C[8*]', '[16*]c1c(F)cccc1F', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[4*]CC[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[8*]', '[... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*... |
COc1ccc(-c2cc3nccc(-c4ccccn4)n3n2)cc1 | {
"ESOL (logS)": -5.788636400000001,
"LogP": 3.4669000000000016,
"Molecular Weight": 302.337,
"QED": 0.5812888866669049
} | C18H14N4O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc2nccc([14*])n2n1', '[14*]c1ccccn1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1cc2nccc([14*])n2n1', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1cc2nccc([14*])n2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc(-c2[nH]nc(C)c2-c2cc(OC)ccc2O)cc1 | {
"ESOL (logS)": -6.706388200000001,
"LogP": 3.7749200000000016,
"Molecular Weight": 310.353,
"QED": 0.7694106960486804
} | C18H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1[nH]nc(C)c1[16*]', '[16*]c1ccc(O)c([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[14*]c1[nH]nc(C)c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1[nH]nc(C)c1[16*]', '[16*]c1ccc(O)c([16*])c1', ['16', '16']]] |
CC12CC[C@H]3[C@H]([C@@H]1CCC2O)[C@H](I)C[C@H]1CC(=O)CCC31C | {
"ESOL (logS)": -4.978064600000004,
"LogP": 4.372600000000004,
"Molecular Weight": 416.34300000000025,
"QED": 0.4704447150343017
} | C19H29IO2 | ['CC12CC[C@H]3[C@@H]([C@H](I)C[C@H]4CC(=O)CCC43C)[C@@H]1CCC2O'] | [] |
Cc1nc(Cc2noc(Cc3ccc(F)cc3F)n2)no1 | {
"ESOL (logS)": -5.615035600000001,
"LogP": 2.22082,
"Molecular Weight": 292.245,
"QED": 0.7333987104618601
} | C13H10F2N4O2 | ['[14*]c1noc(C)n1', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccc(F)cc1F'] | [['[8*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O | {
"ESOL (logS)": -30.720859600000004,
"LogP": 0.8808999999999996,
"Molecular Weight": 1131.2730000000006,
"QED": 0.029151570116517003
} | C51H74N10O17S | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OS(=O)(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[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(=O)O', '[5*]N[5*]', ['1... |
CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccn3)n2c1=O | {
"ESOL (logS)": -16.854849400000006,
"LogP": 6.247180000000008,
"Molecular Weight": 653.7300000000001,
"QED": 0.13860205128687395
} | C37H37F2N5O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)n2c([14*])c([16*])c(C#N)c12', '[8*]C[8*]', '[16*]c1ccc(F)cc1F', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(C)C', '[4*]C[8*]', '[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)n2c([14*])c([16*])c... |
CCCC(=O)Nc1ccc(-c2nn3c(CC)nnc3s2)cc1 | {
"ESOL (logS)": -7.020386400000001,
"LogP": 3.1538000000000013,
"Molecular Weight": 315.402,
"QED": 0.7847647370978197
} | C15H17N5OS | ['[1*]C(=O)CCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nn2c([14*])nnc2s1', '[8*]CC'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COC(=O)C(C)Cc1ccc2cc(F)c(Cl)cc2n1 | {
"ESOL (logS)": -5.7373338,
"LogP": 3.3789000000000016,
"Molecular Weight": 281.714,
"QED": 0.8098045043158175
} | C14H13ClFNO2 | ['[3*]OC', '[1*]C(=O)C(C)C[8*]', '[14*]c1ccc2cc(F)c(Cl)cc2n1'] | [['[1*]C(=O)C(C)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)C[8*]', '[14*]c1ccc2cc(F)c(Cl)cc2n1', ['8', '14']]] |
CCOc1cccc(NC(=O)C(=O)Nc2ccccc2)c1 | {
"ESOL (logS)": -5.910128,
"LogP": 2.6625000000000005,
"Molecular Weight": 284.315,
"QED": 0.8481394913389546
} | C16H16N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
O=C(O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C/c1cccs1 | {
"ESOL (logS)": -13.004909000000005,
"LogP": 6.345500000000005,
"Molecular Weight": 457.6200000000002,
"QED": 0.23545295764962337
} | C27H23NO2S2 | ['[4*]CC(/N=C/c1cccs1)C(=O)O', '[11*]S[11*]', '[4*]C([8*])([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]CC(/N=C/c1cccs1)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])([8*])[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1-n1cncn1 | {
"ESOL (logS)": -2.3794201999999993,
"LogP": -1.2268800000000002,
"Molecular Weight": 293.28299999999996,
"QED": 0.7278793576674945
} | C12H15N5O4 | ['[9*]n1cc(C)c([14*])nc1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[8*]CO', '[9*]n1cncn1'] | [['[8*]CO', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cc(C)c([14*])nc1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['9', '13']], ['[9*]n1cncn1', '[9*]n1cc(C)c([14*])nc1=O', ['9', '14']]] |
CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(C)cc1F | {
"ESOL (logS)": -7.379871400000002,
"LogP": 3.341020000000002,
"Molecular Weight": 322.424,
"QED": 0.903809925866363
} | C18H27FN2O2 | ['[1*]C(=O)C(C)(C)CC', '[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1C', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C(C)(C)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])c(F)cc1C', ['8', '16']]] |
CNc1cc(N(C)S(=O)(=O)N(C)C)ccc1Cl | {
"ESOL (logS)": -5.281526400000001,
"LogP": 1.6242999999999999,
"Molecular Weight": 277.77700000000004,
"QED": 0.9099879585502619
} | C10H16ClN3O2S | ['[5*]NC', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N(C)S(=O)(=O)N(C)C'] | [['[5*]NC', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[5*]N(C)S(=O)(=O)N(C)C', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']]] |
O=C(CCC1CCCC1)Nc1cccc(Cn2cccn2)c1 | {
"ESOL (logS)": -8.279281400000002,
"LogP": 3.8403000000000027,
"Molecular Weight": 297.40200000000004,
"QED": 0.8802503648430271
} | C18H23N3O | ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CNC(=O)c1cccc(NC(=O)c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)c1 | {
"ESOL (logS)": -7.595960000000001,
"LogP": 3.9853000000000023,
"Molecular Weight": 432.45500000000015,
"QED": 0.5824253555776023
} | C24H21FN4O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1Cc2ccc(F)cc2C1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccc(F)cc2C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(... |
CC1(C)C(=O)Nc2ccc(C(=O)N3CCCC4c5ccccc5CC[C@@H]43)cc21 | {
"ESOL (logS)": -5.381867800000004,
"LogP": 4.250900000000004,
"Molecular Weight": 374.4840000000001,
"QED": 0.8111509015888079
} | C24H26N2O2 | ['[16*]c1ccc2c(c1)C(C)(C)C(=O)N2', '[1*]C([6*])=O', '[5*]N1CCCC2c3ccccc3CC[C@@H]21'] | [['[1*]C([6*])=O', '[5*]N1CCCC2c3ccccc3CC[C@@H]21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)C(C)(C)C(=O)N2', ['6', '16']]] |
Cn1cnc(CNC(=O)C2CCCN2C(=O)Cc2cccs2)n1 | {
"ESOL (logS)": -5.6028804,
"LogP": 0.7264999999999997,
"Molecular Weight": 333.417,
"QED": 0.8745137489761244
} | C15H19N5O2S | ['[14*]c1ncn(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1noc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 | {
"ESOL (logS)": -5.423699000000001,
"LogP": 0.85832,
"Molecular Weight": 410.4770000000002,
"QED": 0.7317505034060872
} | C16H18N4O5S2 | ['[12*]S(=O)(=O)c1c(C)noc1C', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1C#N'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1C#N', ['5', '12']]] |
Cc1nc(CN2CCc3cc(C(=O)O)c(N(C)C)nc3CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -7.827115600000002,
"LogP": 3.4781200000000014,
"Molecular Weight": 574.5000000000003,
"QED": 0.4645110565581491
} | C21H24F6N4O6S | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N1CCc2cc([16*])c([14*])nc2CC1', '[6*]C(=O)O', '[5*]N(C)C', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCc2cc([16*])c([14*])nc2CC1', ['4', '5']], ['[5*]N(C)C', '[5*]N1CCc2cc([16*])c([14*])nc2CC1', ['5', '14']], ['[6*]C(=O)O', '[5*]N1CCc2cc([16*])c([14*])nc2CC1', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
Cc1cc(C)n(C2CN(Cc3ccc(C(N)=O)cc3)C2)n1 | {
"ESOL (logS)": -5.2761668,
"LogP": 1.65574,
"Molecular Weight": 284.36300000000006,
"QED": 0.9282915199426618
} | C16H20N4O | ['[9*]n1nc(C)cc1C', '[5*]N1CC([15*])C1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nc(C)cc1C', '[5*]N1CC([15*])C1', ['9', '15']]] |
Cc1ccc(CCc2nnc(C(C)C)s2)cc1N | {
"ESOL (logS)": -6.193154400000001,
"LogP": 3.337320000000001,
"Molecular Weight": 261.394,
"QED": 0.8587772046627522
} | C14H19N3S | ['[16*]c1ccc(C)c(N)c1', '[8*]CC[8*]', '[14*]c1nnc([14*])s1', '[8*]C(C)C'] | [['[8*]CC[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccc(C)c(N)c1', ['8', '16']]] |
CCN(CC)C(=O)c1cc([C@@H]2NC[C@@H](O)[C@H]2O)oc1C | {
"ESOL (logS)": -4.2972636,
"LogP": 0.4361199999999998,
"Molecular Weight": 282.34000000000003,
"QED": 0.7456818527404725
} | C14H22N2O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', '[13*][C@@H]1NC[C@@H](O)[C@H]1O'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[13*][C@@H]1NC[C@@H](O)[C@H]1O', '[14*]c1cc([16*])c(C)o1', ['13', '14']]] |
CN1CCN(Cc2cc(F)c(F)cc2F)C(C)(C)C1=O | {
"ESOL (logS)": -4.3216364,
"LogP": 2.1565000000000003,
"Molecular Weight": 286.29699999999997,
"QED": 0.7778579589119268
} | C14H17F3N2O | ['[5*]N1CCN(C)C(=O)C1(C)C', '[4*]C[8*]', '[16*]c1cc(F)c(F)cc1F'] | [['[4*]C[8*]', '[5*]N1CCN(C)C(=O)C1(C)C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(F)c(F)cc1F', ['8', '16']]] |
CCC1CN(C(=O)N2CCC(C(=O)NCCN(CC)CC)CC2)c2cc(C)ccc2O1 | {
"ESOL (logS)": -9.415001200000003,
"LogP": 3.2624200000000014,
"Molecular Weight": 430.59300000000025,
"QED": 0.7211617901309102
} | C24H38N4O3 | ['[8*]CC', '[5*]N1CC([13*])Oc2ccc(C)cc21', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C([1*])=O', '[5*]N1CC([13*])Oc2ccc(C)cc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]... |
CCOC(=O)c1ccc(NCCC(F)(F)F)nc1 | {
"ESOL (logS)": -6.488070200000001,
"LogP": 2.622600000000001,
"Molecular Weight": 262.23099999999994,
"QED": 0.8286333552739242
} | C11H13F3N2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[4*]CCC(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CCC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(N=[N+]=[N-])c3)[C@H]3[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(=O)OCC)C[C@H]1OC[C@]13OC(C)=O | {
"ESOL (logS)": -16.110433200000003,
"LogP": 4.939900000000005,
"Molecular Weight": 902.9509999999999,
"QED": 0.041758477936825425
} | C46H54N4O15 | ['[7*]=CC', '[1*]C(=O)C(=[7*])C', '[5*]N[5*]', '[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[15*][C@H]1C[C@@]2(O)[C@@H]([15*])[C@@H]3[C@]4([15*])CO[C@@H]4C[C@H]([15*])[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(N=[N+]=[N-])c1', '[3*]O[3*]', '[1*]C([1*])=O', '[... | [['[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4'... |
COc1ccccc1CCNC(=O)c1nc(-c2cnccn2)no1 | {
"ESOL (logS)": -6.718884599999999,
"LogP": 1.5076999999999998,
"Molecular Weight": 325.32800000000003,
"QED": 0.7323135874824563
} | C16H15N5O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])n1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1noc([14*])n1', '[14*]c1cnccn1', ['14', '14']]] |
COc1ccc(C(=O)N(Cc2ccco2)c2ccccn2)cc1OC | {
"ESOL (logS)": -8.277294600000001,
"LogP": 3.538800000000002,
"Molecular Weight": 338.36300000000006,
"QED": 0.6877025792443916
} | C19H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[14*]c1ccccn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']... |
CCC(=O)N1CCCC(c2nccnc2Oc2ccccc2)C1 | {
"ESOL (logS)": -6.599074000000002,
"LogP": 3.3849000000000027,
"Molecular Weight": 311.38500000000005,
"QED": 0.8682907625230193
} | C18H21N3O2 | ['[1*]C(=O)CC', '[5*]N1CCCC([15*])C1', '[14*]c1nccnc1[14*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[14*]c1nccnc1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[14*]c1nccnc1[14*]', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
COc1ccc(N2CCN(c3cccc(F)c3)C2=O)cc1OCCN(C)C | {
"ESOL (logS)": -9.100672600000003,
"LogP": 3.221300000000002,
"Molecular Weight": 373.4280000000002,
"QED": 0.747629512908602
} | C20H24FN3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1CCN([10*])C1=O', '[16*]c1cccc(F)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[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*]N(C)C', ['4', '5']], ['[10*]N1CCN([10*])C1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']], ['[10*]N1CCN([10*])C1=O', '[16*]c1cccc(F)c1', ['10... |
CC(C)CCN1Cc2cc(CC(C)C)c(N)cc2N[C@@H](CC(C)C)C1=O | {
"ESOL (logS)": -9.869045600000003,
"LogP": 4.6822000000000035,
"Molecular Weight": 359.5580000000001,
"QED": 0.6948705794299249
} | C22H37N3O | ['[8*]CCC(C)C', '[10*]N1Cc2cc([16*])c(N)cc2N[C@@H]([13*])C1=O', '[8*]CC(C)C', '[8*]CC(C)C'] | [['[8*]CCC(C)C', '[10*]N1Cc2cc([16*])c(N)cc2N[C@@H]([13*])C1=O', ['8', '10']], ['[8*]CC(C)C', '[10*]N1Cc2cc([16*])c(N)cc2N[C@@H]([13*])C1=O', ['8', '13']], ['[8*]CC(C)C', '[10*]N1Cc2cc([16*])c(N)cc2N[C@@H]([13*])C1=O', ['8', '16']]] |
Brc1cc(CO/N=C2\CN3CCC2CC3)on1 | {
"ESOL (logS)": -4.873206199999999,
"LogP": 2.0352999999999994,
"Molecular Weight": 300.156,
"QED": 0.8015922896676849
} | C11H14BrN3O2 | ['[14*]c1cc(Br)no1', '[4*]C[8*]', '[3*]O/N=C1\\CN2CCC1CC2'] | [['[3*]O/N=C1\\CN2CCC1CC2', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1cc(Br)no1', ['8', '14']]] |
COc1ccc(C)cc1NC(=O)c1nn(C)c2c1COc1ccccc1-2 | {
"ESOL (logS)": -6.0659746000000005,
"LogP": 3.548820000000002,
"Molecular Weight": 349.39000000000004,
"QED": 0.7852817330966376
} | C20H19N3O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)c2c1COc1ccccc1-2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2c1COc1ccccc1-2', ['6', '14']]] |
CCN(C1CCN(C(=O)NCCC(C)C)CC1)S(C)(=O)=O | {
"ESOL (logS)": -6.934160199999999,
"LogP": 1.4879999999999998,
"Molecular Weight": 319.471,
"QED": 0.80616212423928
} | C14H29N3O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC(C)C', '[12*]S(C)(=O)=O'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
Cc1ccccc1C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21 | {
"ESOL (logS)": -5.5398818,
"LogP": 2.448220000000001,
"Molecular Weight": 344.43600000000004,
"QED": 0.8592736834761344
} | C18H20N2O3S | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', ['1', '5']], ['[5*]N(C)C', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
Cn1c(CCNS(=O)(=O)Cc2ccon2)nc2c(F)cccc21 | {
"ESOL (logS)": -6.7742318,
"LogP": 1.3624999999999996,
"Molecular Weight": 338.36400000000003,
"QED": 0.7328636863406501
} | C14H15FN4O3S | ['[14*]c1nc2c(F)cccc2n1C', '[4*]CC[8*]', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[14*]c1ccon1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]CC[8*]', '[14*]c1nc2c(F)cccc2n1C', ['8', '14']], ['[8*]CS([12*])(=O)=O', '[14*]c1ccon1', ['8', '14']]] |
O=C(c1cnns1)N(Cc1cccc(Br)c1)C1CC1 | {
"ESOL (logS)": -6.589428000000002,
"LogP": 3.1054000000000013,
"Molecular Weight": 338.23000000000013,
"QED": 0.8605756627007921
} | C13H12BrN3OS | ['[1*]C([6*])=O', '[14*]c1cnns1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(Br)c1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnns1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
CC(C)(C)NC(=O)c1ccccc1SC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | {
"ESOL (logS)": -14.9262108,
"LogP": 3.6176000000000013,
"Molecular Weight": 641.7940000000001,
"QED": 0.1392773047712744
} | C35H39N5O5S | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C[... |
O=C1NC(=O)C(Cc2ccc(CCCc3ccccc3)cc2)S1 | {
"ESOL (logS)": -8.399964600000002,
"LogP": 3.756000000000003,
"Molecular Weight": 325.433,
"QED": 0.87950442144635
} | C19H19NO2S | ['[13*]C1SC(=O)NC1=O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]CCC[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[13*]C1SC(=O)NC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CCC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2Cc2ccccc2)C3(C)C)c1 | {
"ESOL (logS)": -9.022211400000003,
"LogP": 4.232600000000003,
"Molecular Weight": 528.6570000000004,
"QED": 0.5170006177927603
} | C30H36N6O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1Cc2c([14*])n[nH]c2C1(C)C', '[1*]C([1*])=O', '[5*]N1C[C@@H]2CCCN2C[C@@H]1[13*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2c([14*])n[nH]c2C1(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@@H]2CCCN2C[C@@H]1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[5*]N1Cc2c([14*])n[nH]c2C1(C)C', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([... |
O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccc(Cl)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.086953400000006,
"LogP": 4.913700000000004,
"Molecular Weight": 705.0520000000005,
"QED": 0.2657216273768955
} | C31H31ClF6N4O6 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[16*]c1ccc2ccccc2c1', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CN(C)CCN(C)c1ncc2ncnc(Nc3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3Cl)c2n1 | {
"ESOL (logS)": -10.958991800000003,
"LogP": 4.352400000000003,
"Molecular Weight": 524.0290000000003,
"QED": 0.3439012262657993
} | C25H30ClN9O2 | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N([5*])C', '[14*]c1ncc2ncnc([14*])c2n1', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])on1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncc2ncnc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc2ncnc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])on1', ['5', '14']], ['[5*]N[5*]', '[16*]... |
Cc1cc(C)nc(SCC(=O)N2CCN(c3ccccc3)CC2)n1 | {
"ESOL (logS)": -6.189935800000001,
"LogP": 2.534340000000001,
"Molecular Weight": 342.4680000000001,
"QED": 0.6311908395653956
} | C18H22N4OS | ['[14*]c1nc(C)cc(C)n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)n1', ['11', '14']]] |
CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(OC4CCNCC4)nc3)c2c1 | {
"ESOL (logS)": -10.443910000000002,
"LogP": 3.7393000000000027,
"Molecular Weight": 492.6050000000003,
"QED": 0.2956443040715373
} | C25H28N6O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[15*]C1CCNCC1'] | [['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCNCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc... |
COC(=O)c1ncn(CCOc2ccccc2Br)n1 | {
"ESOL (logS)": -6.367036000000001,
"LogP": 1.9062000000000001,
"Molecular Weight": 326.15000000000003,
"QED": 0.7854136824031165
} | C12H12BrN3O3 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1cnc([14*])n1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccccc1Br'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Br', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])n1', ['6', '14']], ['[4*]CC[8*]', '[9*]n1cnc([14*])n1', ['8', '9']]] |
O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(N2CCCCC2)cc1 | {
"ESOL (logS)": -7.854080800000004,
"LogP": 4.982200000000004,
"Molecular Weight": 340.8540000000002,
"QED": 0.7957473044032564
} | C20H21ClN2O | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']]] |
Cc1nc(N2CCCC2)nc2c1C(=O)CC(C)(C)C2 | {
"ESOL (logS)": -3.524390200000001,
"LogP": 2.5403200000000004,
"Molecular Weight": 259.353,
"QED": 0.777245163704007
} | C15H21N3O | ['[14*]c1nc(C)c2c(n1)CC(C)(C)CC2=O', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[14*]c1nc(C)c2c(n1)CC(C)(C)CC2=O', ['5', '14']]] |
COC(=O)N[C@H](C(=O)NNCc1ccc(-c2ccccn2)cc1)C(C)(C)C | {
"ESOL (logS)": -7.7120716,
"LogP": 2.6401000000000003,
"Molecular Weight": 370.4530000000001,
"QED": 0.6800352864681178
} | C20H26N4O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H](C(=O)NNC[8*])C(C)(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C(=O)NNC[8*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C(=O)NNC[8*])C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ccccn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(NCCCl)N(C1CCCCC1)C1CC1 | {
"ESOL (logS)": -5.906646200000001,
"LogP": 2.7319000000000013,
"Molecular Weight": 244.76599999999993,
"QED": 0.7581807894220294
} | C12H21ClN2O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCl', '[5*]N([5*])[5*]', '[15*]C1CCCCC1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCl', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']]] |
CC(=O)N1CC(F)C(OCc2nc3ccccc3o2)C1 | {
"ESOL (logS)": -4.7266706,
"LogP": 1.9132,
"Molecular Weight": 278.2830000000001,
"QED": 0.8603140141287771
} | C14H15FN2O3 | ['[1*]C(C)=O', '[5*]N1CC([15*])C(F)C1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2o1'] | [['[1*]C(C)=O', '[5*]N1CC([15*])C(F)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC([15*])C(F)C1', ['3', '15']], ['[4*]C[8*]', '[14*]c1nc2ccccc2o1', ['8', '14']]] |
CCOCCCNC(=O)c1c(Cl)c(C)nn1CC | {
"ESOL (logS)": -7.6607054,
"LogP": 2.0212200000000005,
"Molecular Weight": 273.76400000000007,
"QED": 0.7735364755145824
} | C12H20ClN3O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc(C)c(Cl)c1[14*]', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc(C)c(Cl)c1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc(C)c(Cl)c1[14*]', ['8', '9']]] |
COc1ccc(NC(=O)CSc2nc(C)c3c(c2C#N)CCCC3)cc1 | {
"ESOL (logS)": -7.866675800000003,
"LogP": 3.879900000000003,
"Molecular Weight": 367.4740000000002,
"QED": 0.8118685486958795
} | C20H21N3O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)c2c(c1C#N)CCCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(C)c2c(c1C#N)CCCC2', ['11', '14']]] |
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCC)c(CC)cn2)C2CC2)[C@@H]1O | {
"ESOL (logS)": -13.379226400000002,
"LogP": 2.302000000000002,
"Molecular Weight": 504.67200000000037,
"QED": 0.37780006120889287
} | C27H44N4O5 | ['[4*]CC', '[3*]O[3*]', '[4*]C[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CNC[C@H]([15*])[C@@H]1O', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[14*]c1cc([16*])c([16*])cn1', '[3*]O[3*]', '[4*]CC', '[8*]CC', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[C@H]([4*])CC(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])c([16*])cn1', ['3', '16']], ['[4*]C[C@H]([4*])CC(C)C', '[5*]N[5*]',... |
CCOCCS(=O)(=O)NC1(CO)CCCCC1 | {
"ESOL (logS)": -6.6709499999999995,
"LogP": 0.6374999999999995,
"Molecular Weight": 265.375,
"QED": 0.6623170053681154
} | C11H23NO4S | ['[4*]CC', '[3*]O[3*]', '[4*]CCS([12*])(=O)=O', '[5*]N[5*]', '[15*]C1([15*])CCCCC1', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCS([12*])(=O)=O', ['3', '4']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[8*]CO', '[15*]C1([15*])CCCCC1', ['8', '15']]] |
CNC(=O)C1(c2ccc(NC(=O)c3ccc(C)cc3)cc2)CCC1 | {
"ESOL (logS)": -6.686392200000002,
"LogP": 3.415020000000002,
"Molecular Weight": 322.40800000000013,
"QED": 0.9060095454540398
} | C20H22N2O2 | ['[5*]NC', '[1*]C([6*])=O', '[15*]C1([15*])CCC1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[15*]C1([15*])CCC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
Cc1ccc(N2CCCC3(CCN(C(=O)CC(F)(F)F)C3)C2)nn1 | {
"ESOL (logS)": -4.7891446,
"LogP": 2.5563200000000004,
"Molecular Weight": 342.36500000000007,
"QED": 0.8288129548524401
} | C16H21F3N4O | ['[14*]c1ccc(C)nn1', '[5*]N1CCCC2(CCN([5*])C2)C1', '[1*]C(=O)CC(F)(F)F'] | [['[1*]C(=O)CC(F)(F)F', '[5*]N1CCCC2(CCN([5*])C2)C1', ['1', '5']], ['[5*]N1CCCC2(CCN([5*])C2)C1', '[14*]c1ccc(C)nn1', ['5', '14']]] |
CCNCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 | {
"ESOL (logS)": -10.346508800000002,
"LogP": 0.6557000000000016,
"Molecular Weight": 421.51900000000006,
"QED": 0.4215087358067422
} | C20H27N3O5S | ['[4*]CC', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']],... |
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