smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Oc1ccc(/C=C/c2nc3ccccc3nc2SCc2nc3ccccc3[nH]2)cc1 | {
"ESOL (logS)": -9.197984400000003,
"LogP": 5.674400000000004,
"Molecular Weight": 410.5020000000001,
"QED": 0.36498450636586854
} | C24H18N4OS | ['[7*]=Cc1ccc(O)cc1', '[7*]=Cc1nc2ccccc2nc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[7*]=Cc1ccc(O)cc1', '[7*]=Cc1nc2ccccc2nc1[14*]', ['7', '7']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[11*]S[11*]', '[7*]=Cc1nc2ccccc2nc1[14*]', ['11', '14']]] |
O=C(COC(=O)[C@@H]1CCC(=O)N2CCC[C@H]2C(=O)N1)NC(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.679093399999999,
"LogP": 1.7050000000000003,
"Molecular Weight": 449.507,
"QED": 0.6535716132721748
} | C25H27N3O5 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[13*][C@@H]1CCC(=O)N2CCC[C@H]2C(=O)N1', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[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']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1CCC(=O)N2CCC[C@H]2C(=O)N1', ['6', '13']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8... |
Oc1ccccc1Nc1nc2ccccc2c2[nH]c3ccccc3c12 | {
"ESOL (logS)": -6.291955200000002,
"LogP": 5.318500000000003,
"Molecular Weight": 325.37100000000004,
"QED": 0.3849972245798454
} | C21H15N3O | ['[16*]c1ccccc1O', '[5*]N[5*]', '[14*]c1nc2ccccc2c2[nH]c3ccccc3c12'] | [['[5*]N[5*]', '[14*]c1nc2ccccc2c2[nH]c3ccccc3c12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1O', ['5', '16']]] |
COC(=O)C(NC(=O)c1c[nH]c2ccccc2c1=O)C(C)C | {
"ESOL (logS)": -5.195411,
"LogP": 1.4554999999999996,
"Molecular Weight": 302.3300000000001,
"QED": 0.8368213013341467
} | C16H18N2O4 | ['[3*]OC', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc2c1=O'] | [['[1*]C(=O)C([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc2c1=O', ['6', '16']]] |
CC(=O)NCc1ccc(C(=O)NC(C)(C)c2cccc(F)c2)cc1 | {
"ESOL (logS)": -7.281946400000002,
"LogP": 3.126900000000002,
"Molecular Weight": 328.387,
"QED": 0.885801766176386
} | C19H21FN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])(C)C', '[16*]c1cccc(F)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])(C)C', '[16*]c1cccc(F)c1', ... |
CCN(CC)C(=O)CNc1ccc(C(=O)Nc2ccccc2)cc1 | {
"ESOL (logS)": -8.7356504,
"LogP": 3.2192000000000016,
"Molecular Weight": 325.41200000000003,
"QED": 0.8214894294363645
} | C19H23N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16'... |
COc1ccc2nc(N[C@H]3C[C@H]4C[C@H](NCc5ccsc5)[C@@H]3C4)cc(C)c2c1 | {
"ESOL (logS)": -9.396782800000002,
"LogP": 4.982120000000004,
"Molecular Weight": 393.55600000000015,
"QED": 0.6198197035798715
} | C23H27N3OS | ['[3*]OC', '[14*]c1cc(C)c2cc([16*])ccc2n1', '[5*]N[5*]', '[15*][C@H]1C[C@H]2C[C@H]([15*])[C@@H]1C2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[3*]OC', '[14*]c1cc(C)c2cc([16*])ccc2n1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c2cc([16*])ccc2n1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1C[C@H]2C[C@H]([15*])[C@@H]1C2', ['5', '15']], ['[5*]N[5*]', '[15*][C@H]1C[C@H]2C[C@H]([15*])[C@@H]1C2', ['5', '15']], ['[4*]C[8*]', '[... |
O=S(=O)(NCCSc1ccccc1)c1cc(F)ccc1F | {
"ESOL (logS)": -7.970538600000001,
"LogP": 3.035400000000002,
"Molecular Weight": 329.39300000000003,
"QED": 0.6544243897928765
} | C14H13F2NO2S2 | ['[12*]S(=O)(=O)c1cc(F)ccc1F', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)ccc1F', ['5', '12']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CN(CCc1ccc(O)c2nc(O)sc12)CCN(C)C(=O)CCOCCc1ccccc1 | {
"ESOL (logS)": -13.035543200000003,
"LogP": 3.289600000000002,
"Molecular Weight": 457.5960000000003,
"QED": 0.40609624469689953
} | C24H31N3O4S | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccc(O)c2nc(O)sc12', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc(O)c2nc(O)sc12', ['8', '1... |
CN(C)C(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 | {
"ESOL (logS)": -4.027997000000001,
"LogP": 2.4328000000000003,
"Molecular Weight": 330.2150000000001,
"QED": 0.793791511613196
} | C14H17Cl2N3O2 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']]] |
COc1ccc(/C=C2\N=C(/C=C/c3ccccc3)OC2=O)c(OC)c1 | {
"ESOL (logS)": -7.628667800000003,
"LogP": 3.7134000000000027,
"Molecular Weight": 335.35900000000015,
"QED": 0.6172365453086749
} | C20H17NO4 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1[16*]', '[7*]=CC1=NC(=[7*])C(=O)O1', '[7*]=Cc1ccccc1', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1[16*]', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1[16*]', '[7*]=CC1=NC(=[7*])C(=O)O1', ['7', '7']], ['[7*]=CC1=NC(=[7*])C(=O)O1', '[7*]=Cc1ccccc1', ['7', '7']]] |
FC(F)Sc1ccc(NCc2cnc3cnccn23)cn1 | {
"ESOL (logS)": -6.9056328,
"LogP": 3.0511,
"Molecular Weight": 307.329,
"QED": 0.7342559164922596
} | C13H11F2N5S | ['[11*]SC(F)F', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc2cnccn12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cnc2cnccn12', ['8', '14']], ['[11*]SC(F)F', '[14*]c1ccc([16*])cn1', ['11', '14']]] |
Cc1csc(NC(=O)c2c(-n3cnnn3)sc3c2CCC3)n1 | {
"ESOL (logS)": -4.931690400000002,
"LogP": 2.2297200000000004,
"Molecular Weight": 332.4140000000002,
"QED": 0.794719405920446
} | C13H12N6OS2 | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC2', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC2', ['6', '16']], ['[9*]n1cnnn1', '[14*]c1sc2c(c1[16*])CCC2', ['9', '14']]] |
CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C | {
"ESOL (logS)": -38.84556619999999,
"LogP": -2.786759999999992,
"Molecular Weight": 1509.8749999999989,
"QED": 0.01544538120625847
} | C67H108N22O14S2 | ['[11*]SC', '[1*]C(=O)[C@@H](N)CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '... | [['[1*]C(=O)[C@@H](N)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5... |
Cc1cc(CN(C)Cc2ccc(CCC(C)(C)O)cc2)ccn1 | {
"ESOL (logS)": -9.040311,
"LogP": 3.725520000000003,
"Molecular Weight": 312.457,
"QED": 0.8461610107962027
} | C20H28N2O | ['[16*]c1ccnc(C)c1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]CCC(C)(C)O'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccnc(C)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CCC(C)(C)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCNS(=O)(=O)c1cc(C)c(Cl)c(N)c1 | {
"ESOL (logS)": -5.308044,
"LogP": 1.9189200000000002,
"Molecular Weight": 262.76199999999994,
"QED": 0.8145876443893904
} | C10H15ClN2O2S | ['[4*]CCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c(Cl)c(N)c1'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c(Cl)c(N)c1', ['5', '12']]] |
CC[NH+](CC)CCCn1c([C@@H](C)Cl)nc2cnccc21 | {
"ESOL (logS)": -7.879112599999999,
"LogP": 2.045899999999999,
"Molecular Weight": 295.838,
"QED": 0.7936093778368096
} | C15H24ClN4+ | ['[4*]CC', '[5*][NH+]([5*])[5*]', '[4*]CC', '[4*]CCC[8*]', '[9*]n1c([14*])nc2cnccc21', '[8*][C@@H](C)Cl'] | [['[4*]CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c([14*])nc2cnccc21', ['8', '9']], ['[8*][C@@H](C)Cl', '[9*]n1c([14*])nc2cnccc21', ['8', '14']]] |
CCc1cc(NCc2ccncc2OC)c(O)nc1C | {
"ESOL (logS)": -6.457126800000001,
"LogP": 2.673720000000001,
"Molecular Weight": 273.336,
"QED": 0.8763271468525902
} | C15H19N3O2 | ['[8*]CC', '[16*]c1cc([16*])c(O)nc1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccncc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(O)nc1C', ['5', '16']], ['[8*]CC', '[16*]c1cc([16*])c(O)nc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccncc1[16*]', ['8', '16']]] |
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/OCc4ccccc4)c4ccco4)CC3)cc21 | {
"ESOL (logS)": -11.850670400000004,
"LogP": 4.194800000000003,
"Molecular Weight": 532.5720000000002,
"QED": 0.25481731217349923
} | C29H29FN4O5 | ['[8*]CC', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[6*]C(=O)O', '[5*]N1CCN([5*])CC1', '[3*]O/N=C(/C[4*])c1ccco1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O/N=C(/C[4*])c1ccco1', '[4*]C[8*]', ['3', '4']], ['[3*]O/N=C(/C[4*])c1ccco1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c... |
CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](NC(=O)c5cc(NCc6cc(O)ccc6O)ccc5O)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -16.6488102,
"LogP": 9.6352,
"Molecular Weight": 644.9409999999998,
"QED": 0.16584658412820003
} | C41H60N2O4 | ['[8*]C(C)CCCC(C)C', '[15*][C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]32)C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(O)ccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]32)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[8*]C(C)CCCC... |
CNc1nnc(-c2ccc3[nH]cc(-c4cccc(-c5ccccc5)c4)c3c2)s1 | {
"ESOL (logS)": -8.594573400000003,
"LogP": 6.062100000000004,
"Molecular Weight": 382.4920000000001,
"QED": 0.39700465156603437
} | C23H18N4S | ['[5*]NC', '[14*]c1nnc([14*])s1', '[16*]c1ccc2[nH]cc([16*])c2c1', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1'] | [['[5*]NC', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[16*]c1ccc2[nH]cc([16*])c2c1', ['14', '16']], ['[16*]c1ccc2[nH]cc([16*])c2c1', '[16*]c1cccc([16*])c1', ['16', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)OCCN1CCN(C(=O)C2(C#N)CCCC2)CC1 | {
"ESOL (logS)": -6.1280836,
"LogP": 1.6395799999999998,
"Molecular Weight": 293.41100000000006,
"QED": 0.7730283629857435
} | C16H27N3O2 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1(C#N)CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1(C#N)CCCC1', ['6', '15']]] |
CCCCS(=O)(=O)Nc1ccc2c[nH]nc2c1 | {
"ESOL (logS)": -6.1065884,
"LogP": 2.1047,
"Molecular Weight": 253.32700000000003,
"QED": 0.8565157891233407
} | C11H15N3O2S | ['[12*]S(=O)(=O)CCCC', '[5*]N[5*]', '[16*]c1ccc2c[nH]nc2c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c[nH]nc2c1', ['5', '16']]] |
Cc1ccc([C@@H]2CCCN2C(=O)C2C[C@H](C)O[C@H](C)C2)s1 | {
"ESOL (logS)": -5.500126400000003,
"LogP": 3.923620000000003,
"Molecular Weight": 307.45900000000006,
"QED": 0.8284488337185666
} | C17H25NO2S | ['[14*]c1ccc(C)s1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[15*]C1C[C@@H](C)O[C@@H](C)C1'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1C[C@@H](C)O[C@@H](C)C1', ['6', '15']], ['[5*]N1CCC[C@H]1[13*]', '[14*]c1ccc(C)s1', ['13', '14']]] |
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccc(O)cc1 | {
"ESOL (logS)": -5.406787199999999,
"LogP": 2.0267799999999996,
"Molecular Weight": 310.309,
"QED": 0.3918286419295438
} | C17H14N2O4 | ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccc(O)c(O)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
COc1cc(-c2c(C=O)c(O)cc3cc(OC)c(O)cc23)ccc1O | {
"ESOL (logS)": -6.4916312000000005,
"LogP": 3.453300000000002,
"Molecular Weight": 340.331,
"QED": 0.6295954596745713
} | C19H16O6 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[16*]c1cc2cc(O)c(C=O)c([16*])c2cc1O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc2cc(O)c(C=O)c([16*])c2cc1O', ['3', '16']], ['[16*]c1ccc(O)c([16*])c1', '[16*]c1cc2cc(O)c(C=O)c([16*])c2cc1O', ['16', '16']]] |
CS(=O)(=O)c1ccc(-c2cc(C(N)=O)nc(NC3CCCCC3)n2)cc1 | {
"ESOL (logS)": -6.8397672000000025,
"LogP": 2.390600000000001,
"Molecular Weight": 374.46600000000024,
"QED": 0.830194536942591
} | C18H22N4O3S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[14*]c1cc([14*])nc([14*])n1', '[6*]C(N)=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[6*]C(N)=O', '[14*]c1cc([14*])nc([14*])n1', ['6', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccc(S(C)(=O)=O)cc1', ['14', '16']]] |
CC1c2cccn2CCN1C(=O)CCn1c(=O)oc2ccccc21 | {
"ESOL (logS)": -5.2526666,
"LogP": 2.389500000000001,
"Molecular Weight": 325.368,
"QED": 0.7427217280056185
} | C18H19N3O3 | ['[5*]N1CCn2cccc2C1C', '[1*]C(=O)CC[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCn2cccc2C1C', ['1', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']]] |
Cc1ccc(C(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c2ccccc2)cc1 | {
"ESOL (logS)": -8.998166200000004,
"LogP": 3.4505200000000027,
"Molecular Weight": 463.6030000000003,
"QED": 0.6080085160569605
} | C26H29N3O3S | ['[16*]c1ccc(C)cc1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCN(C)CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', ... |
O=C1CCc2cc(NS(=O)(=O)c3cccs3)ccc2N1 | {
"ESOL (logS)": -5.1091488,
"LogP": 2.4336,
"Molecular Weight": 308.384,
"QED": 0.914164284408869
} | C13H12N2O3S2 | ['[16*]c1ccc2c(c1)CCC(=O)N2', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['5', '16']]] |
O=C(Cc1ccc[nH]1)Nc1cccc(OCCn2cccn2)c1 | {
"ESOL (logS)": -8.1051954,
"LogP": 2.4714,
"Molecular Weight": 310.35699999999997,
"QED": 0.7039662781366325
} | C17H18N4O2 | ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']]] |
C[C@@]12CCCC(COC(=O)c3ccccc3)=C1C(=O)O[C@H]2c1ccoc1 | {
"ESOL (logS)": -7.314212200000003,
"LogP": 4.221300000000003,
"Molecular Weight": 352.38600000000014,
"QED": 0.7708820293463102
} | C21H20O5 | ['[4*]CC1=C2C(=O)O[C@@H]([13*])[C@]2(C)CCC1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC1=C2C(=O)O[C@@H]([13*])[C@]2(C)CCC1', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]CC1=C2C(=O)O[C@@H]([13*])[C@]2(C)CCC1', '[16*]c1ccoc1', ['13', '16']]] |
CCOC(=O)c1ccc2oc(NC(CC3CCCCC3)c3ccccc3)nc2c1 | {
"ESOL (logS)": -10.918196800000004,
"LogP": 6.128100000000006,
"Molecular Weight": 392.4990000000001,
"QED": 0.4901597824716888
} | C24H28N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2o1', '[5*]N[5*]', '[4*]C([8*])C[8*]', '[15*]C1CCCCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2o1', ['6', '16']], ['[4*]C([8*])C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C([8*])C[8*]', ... |
NC1CCC(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)CC1 | {
"ESOL (logS)": -6.818194200000002,
"LogP": 3.757900000000003,
"Molecular Weight": 351.40600000000006,
"QED": 0.7431152168045656
} | C20H21N3O3 | ['[15*]C1CCC(N)CC1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[16*]c1ccc(O)cc1'] | [['[3*]O[3*]', '[15*]C1CCC(N)CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
O=C(CNC(=O)CNC(=O)OCc1ccccc1)NCc1ccc(C(=O)NO)cc1 | {
"ESOL (logS)": -8.635963600000002,
"LogP": 0.4644000000000009,
"Molecular Weight": 414.4180000000001,
"QED": 0.2977268032702869
} | C20H22N4O6 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)NO'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]... |
O=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3C2CC3CCCC(C3)C2)c1=O | {
"ESOL (logS)": -7.2760666000000045,
"LogP": 4.621500000000005,
"Molecular Weight": 435.5680000000003,
"QED": 0.7612732489002452
} | C26H33N3O3 | ['[6*]C(=O)O', '[9*]n1c(=O)c([14*])nc2ccccc21', '[5*]N1[C@@H]2CCC[C@H]1C[C@@H]([15*])C2', '[15*]C1CC2CCCC(C1)C2'] | [['[5*]N1[C@@H]2CCC[C@H]1C[C@@H]([15*])C2', '[15*]C1CC2CCCC(C1)C2', ['5', '15']], ['[6*]C(=O)O', '[9*]n1c(=O)c([14*])nc2ccccc21', ['6', '14']], ['[9*]n1c(=O)c([14*])nc2ccccc21', '[5*]N1[C@@H]2CCC[C@H]1C[C@@H]([15*])C2', ['9', '15']]] |
O=C(CNC(=O)c1ccco1)Nc1ccc(F)cc1F | {
"ESOL (logS)": -5.4209950000000005,
"LogP": 1.9263000000000001,
"Molecular Weight": 280.23,
"QED": 0.8984919141478449
} | C13H10F2N2O3 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
COc1ccccc1COC(=O)c1ccc(C(F)(F)F)nc1 | {
"ESOL (logS)": -6.649385800000001,
"LogP": 3.466000000000002,
"Molecular Weight": 311.25899999999996,
"QED": 0.8113387974068409
} | C15H12F3NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1cccc([C@@H]2C[C@H]2C(=O)NC2(c3cccc(F)c3)CCOCC2)c1 | {
"ESOL (logS)": -7.935240200000003,
"LogP": 3.7599000000000027,
"Molecular Weight": 369.4360000000002,
"QED": 0.872990431357476
} | C22H24FNO3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[15*][C@@H]1C[C@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCOCC1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[15*]C1([15*])CCOCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1C[C@H]1[15*]', ['6', '15']], ['[15*][C@@H]1C[C@H]1[15*]', '[16*]c1cccc([16*])c1', ['15', '16']], ['[15*]C1([15*])CCOCC1', '[16*]c1cccc(F)c1', ['... |
Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCCCCC4)[C@H](C)C3)cnc12 | {
"ESOL (logS)": -9.382557800000008,
"LogP": 6.141620000000007,
"Molecular Weight": 501.5060000000005,
"QED": 0.4298562281312295
} | C26H34Cl2N6 | ['[9*]n1nc(C)c2ncc([14*])nc21', '[8*]C([8*])C', '[16*]c1ccc(Cl)cc1Cl', '[5*]N1CC[C@H]([15*])[C@H](C)C1', '[5*]N1CCCCCC1'] | [['[5*]N1CC[C@H]([15*])[C@H](C)C1', '[9*]n1nc(C)c2ncc([14*])nc21', ['5', '14']], ['[5*]N1CCCCCC1', '[5*]N1CC[C@H]([15*])[C@H](C)C1', ['5', '15']], ['[8*]C([8*])C', '[9*]n1nc(C)c2ncc([14*])nc21', ['8', '9']], ['[8*]C([8*])C', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
Nc1ccc2c(C(=O)NCCc3ccccc3)nccc2c1 | {
"ESOL (logS)": -6.033779800000001,
"LogP": 2.789500000000001,
"Molecular Weight": 291.35400000000004,
"QED": 0.726268983223404
} | C18H17N3O | ['[14*]c1nccc2cc(N)ccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nccc2cc(N)ccc12', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CSc1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccccc21 | {
"ESOL (logS)": -4.0471294,
"LogP": 2.8699000000000003,
"Molecular Weight": 363.4020000000001,
"QED": 0.6427032947092982
} | C18H13N5O2S | ['[11*]SC', '[14*]c1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccccc21'] | [['[11*]SC', '[14*]c1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccccc21', ['11', '14']]] |
N#CC1(NC(=O)Cc2cccc(Br)c2)CCC1 | {
"ESOL (logS)": -5.288687200000001,
"LogP": 2.554080000000001,
"Molecular Weight": 293.1640000000001,
"QED": 0.9308079499219433
} | C13H13BrN2O | ['[15*]C1(C#N)CCC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
CN1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)c2sc4ccccc4n23)CC1c1ccccc1 | {
"ESOL (logS)": -8.399437600000002,
"LogP": 4.766900000000004,
"Molecular Weight": 514.5630000000002,
"QED": 0.2719140409876101
} | C27H22N4O5S | ['[5*]N1CCN(C)C([13*])C1', '[16*]c1cc2c(cc1[N+](=O)[O-])c(=O)c([16*])c1sc3ccccc3n12', '[6*]C(=O)O', '[16*]c1ccccc1'] | [['[5*]N1CCN(C)C([13*])C1', '[16*]c1cc2c(cc1[N+](=O)[O-])c(=O)c([16*])c1sc3ccccc3n12', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cc2c(cc1[N+](=O)[O-])c(=O)c([16*])c1sc3ccccc3n12', ['6', '16']], ['[5*]N1CCN(C)C([13*])C1', '[16*]c1ccccc1', ['13', '16']]] |
CCNC(=O)CN(CC)C(=O)CSc1ccccc1 | {
"ESOL (logS)": -7.605315599999999,
"LogP": 1.7632999999999996,
"Molecular Weight": 280.393,
"QED": 0.7743647192630178
} | C14H20N2O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16'... |
Cc1ccnc(N2CCN(CCC3Cn4c(-c5ccc(O)cc5)c(C)c5cccc(c54)O3)CC2)c1 | {
"ESOL (logS)": -9.132721400000005,
"LogP": 4.999040000000005,
"Molecular Weight": 468.6010000000003,
"QED": 0.4468192891845538
} | C29H32N4O2 | ['[14*]c1cc(C)ccn1', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[13*]C1Cn2c([14*])c(C)c3cccc(c32)O1', '[16*]c1ccc(O)cc1'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc(C)ccn1', ['5', '14']], ['[4*]CC[8*]', '[13*]C1Cn2c([14*])c(C)c3cccc(c32)O1', ['8', '13']], ['[13*]C1Cn2c([14*])c(C)c3cccc(c32)O1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
Cc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 | {
"ESOL (logS)": -7.158970400000003,
"LogP": 4.479020000000004,
"Molecular Weight": 409.86900000000026,
"QED": 0.6395694782622389
} | C23H20ClNO4 | ['[10*]N1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(C)cc1', '[8*]C[8*]', '[13*][C@H]1CCCO1'] | [['[8*]C[8*]', '[10*]N1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(C)cc1', ['8', '10']], ['[8*]C[8*]', '[13*][C@H]1CCCO1', ['8', '13']]] |
Cc1cc(NC(=O)NCCc2nc(-c3ccccc3)oc2C)no1 | {
"ESOL (logS)": -7.187110400000002,
"LogP": 3.310640000000002,
"Molecular Weight": 326.3560000000001,
"QED": 0.7500432386272067
} | C17H18N4O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[4*]CC[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(-n2nnnc2SC(C)C(=O)NC2CCCCC2)cc1 | {
"ESOL (logS)": -7.047065000000003,
"LogP": 2.900220000000001,
"Molecular Weight": 345.47200000000026,
"QED": 0.8436911621356716
} | C17H23N5OS | ['[16*]c1ccc(C)cc1', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[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*]', '[15*]C1CCCCC1', ['5', '15']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
Cc1cccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c1C | {
"ESOL (logS)": -11.330480000000005,
"LogP": 5.804440000000005,
"Molecular Weight": 470.5940000000002,
"QED": 0.37094961064627585
} | C28H26N2O3S | ['[16*]c1cccc(C)c1C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
O=S(=O)(Cc1ccc(Cl)cc1)NCc1ccccc1 | {
"ESOL (logS)": -7.040452200000001,
"LogP": 2.959600000000002,
"Molecular Weight": 295.791,
"QED": 0.9216254693738234
} | C14H14ClNO2S | ['[8*]CS([12*])(=O)=O', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cccnc1N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O | {
"ESOL (logS)": -17.911542700000002,
"LogP": -0.7803299999999964,
"Molecular Weight": 689.8629999999999,
"QED": 0.04362902121971769
} | C32H55N11O6 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[4*][C@@H](CC(C)C)C(N)=O'] | [['[1*]C(=O)[C@@H]([4*])CC(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*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ... |
O=C(C1CCN(c2nc3cccnc3s2)CC1)N1CCCC1 | {
"ESOL (logS)": -4.545829000000001,
"LogP": 2.530100000000001,
"Molecular Weight": 316.4300000000002,
"QED": 0.8541155019090462
} | C16H20N4OS | ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc2cccnc2s1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc2cccnc2s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
NC(=O)C1Cc2ccccc2CN1C(=O)c1ccc2ccccc2n1 | {
"ESOL (logS)": -4.551461000000001,
"LogP": 2.2872000000000003,
"Molecular Weight": 331.375,
"QED": 0.7825643457081867
} | C20H17N3O2 | ['[6*]C(N)=O', '[5*]N1Cc2ccccc2CC1[13*]', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']]] |
CCc1cnc([C@@H](C)NC(=O)Nc2nc3c(s2)COCC3)s1 | {
"ESOL (logS)": -6.334401600000001,
"LogP": 3.117400000000001,
"Molecular Weight": 338.45800000000014,
"QED": 0.8979006874820377
} | C14H18N4O2S2 | ['[8*]CC', '[14*]c1cnc([14*])s1', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2c(s1)COCC2'] | [['[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']], ['[5*]N[5*]', '[14*]c1nc2c(s1)COCC2', ['5', '14']], ['[8*]CC', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*][C@@H]([8*])C', '[14*]c1cnc([14*])s1', ['8', '14']]] |
O=C(O)c1c(O)cccc1CCc1cc(O)ccc1O | {
"ESOL (logS)": -5.4131704,
"LogP": 2.286800000000001,
"Molecular Weight": 274.272,
"QED": 0.6411474343391759
} | C15H14O5 | ['[6*]C(=O)O', '[16*]c1cccc(O)c1[16*]', '[8*]CC[8*]', '[16*]c1cc(O)ccc1O'] | [['[6*]C(=O)O', '[16*]c1cccc(O)c1[16*]', ['6', '16']], ['[8*]CC[8*]', '[16*]c1cccc(O)c1[16*]', ['8', '16']], ['[8*]CC[8*]', '[16*]c1cc(O)ccc1O', ['8', '16']]] |
CN1CCN(CCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 | {
"ESOL (logS)": -7.001812000000001,
"LogP": 2.3761,
"Molecular Weight": 359.4950000000002,
"QED": 0.7690845565409967
} | C19H25N3O2S | ['[5*]N1CCN(C)CC1', '[4*]CCCC[4*]', '[5*]N1c2cccc3cccc(c23)S1(=O)=O'] | [['[4*]CCCC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1c2cccc3cccc(c23)S1(=O)=O', ['4', '5']]] |
CC(C)c1noc(C2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1 | {
"ESOL (logS)": -5.684403200000001,
"LogP": 3.084480000000002,
"Molecular Weight": 324.384,
"QED": 0.8660902710337453
} | C18H20N4O2 | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CCc1cc(=O)[nH]c(C2CCCN(C(=O)C3CC3)C2)n1 | {
"ESOL (logS)": -4.4156113999999995,
"LogP": 1.4483,
"Molecular Weight": 275.352,
"QED": 0.9076027350658386
} | C15H21N3O2 | ['[8*]CC', '[14*]c1cc(=O)[nH]c([14*])n1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]CC', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']], ['[14*]c1cc(=O)[nH]c([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CCCN(C)C(=O)C(C1CCCC1)N1CCN(C(=O)C2CC2)CC1 | {
"ESOL (logS)": -7.401764399999999,
"LogP": 1.9677999999999998,
"Molecular Weight": 335.4920000000001,
"QED": 0.7452993193795018
} | C19H33N3O2 | ['[4*]CCC', '[5*]N([5*])C', '[1*]C(=O)C([4*])[8*]', '[15*]C1CCCC1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C(=O)C([4*])[8*]', '[15*]C1CCCC1', ['8', '15']]] |
COc1ccc(F)c(F)c1-c1nc2c(cnn2CC(C)C)[nH]1 | {
"ESOL (logS)": -6.491755200000001,
"LogP": 3.369200000000002,
"Molecular Weight": 306.31600000000003,
"QED": 0.8037749462777136
} | C15H16F2N4O | ['[3*]OC', '[16*]c1ccc(F)c(F)c1[16*]', '[9*]n1ncc2[nH]c([14*])nc21', '[8*]CC(C)C'] | [['[3*]OC', '[16*]c1ccc(F)c(F)c1[16*]', ['3', '16']], ['[8*]CC(C)C', '[9*]n1ncc2[nH]c([14*])nc21', ['8', '9']], ['[9*]n1ncc2[nH]c([14*])nc21', '[16*]c1ccc(F)c(F)c1[16*]', ['14', '16']]] |
CC(=O)Nc1ccccc1OCc1ccc(F)cc1 | {
"ESOL (logS)": -6.328289000000001,
"LogP": 3.363100000000002,
"Molecular Weight": 259.2799999999999,
"QED": 0.9138441497583454
} | C15H14FNO2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cc(C(=O)N(C)CC2(C)COC2)nc2ccccc12 | {
"ESOL (logS)": -5.2956094,
"LogP": 2.651720000000001,
"Molecular Weight": 284.359,
"QED": 0.8699130772095949
} | C17H20N2O2 | ['[14*]c1cc(C)c2ccccc2n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[15*]C1(C)COC1'] | [['[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(C)c2ccccc2n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1(C)COC1', ['8', '15']]] |
CCC1CN(C(=O)c2cc3cccc(F)c3o2)CC1N1CCOCC1 | {
"ESOL (logS)": -5.679153400000001,
"LogP": 2.7547000000000006,
"Molecular Weight": 346.40200000000016,
"QED": 0.8573309756841238
} | C19H23FN2O3 | ['[8*]CC', '[5*]N1CC([15*])C([15*])C1', '[1*]C([6*])=O', '[14*]c1cc2cccc(F)c2o1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C([15*])C1', ['1', '5']], ['[5*]N1CCOCC1', '[5*]N1CC([15*])C([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc2cccc(F)c2o1', ['6', '14']], ['[8*]CC', '[5*]N1CC([15*])C([15*])C1', ['8', '15']]] |
CCCN1CCOC(c2ccccc2Br)C1 | {
"ESOL (logS)": -5.726433400000001,
"LogP": 3.232400000000002,
"Molecular Weight": 284.197,
"QED": 0.8446092537618244
} | C13H18BrNO | ['[4*]CCC', '[5*]N1CCOC([13*])C1', '[16*]c1ccccc1Br'] | [['[4*]CCC', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccccc1Br', ['13', '16']]] |
C[C@@H]1CC[C@H]2C(CO)=C(C(F)(F)F)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4 | {
"ESOL (logS)": -4.271831600000002,
"LogP": 3.0409000000000015,
"Molecular Weight": 350.33300000000014,
"QED": 0.736916477286352
} | C16H21F3O5 | ['C[C@@H]1CC[C@H]2C(CO)=C(C(F)(F)F)O[C@@H]3O[C@]4(C)CCC1[C@]32OO4'] | [] |
CN(C)c1ccc(NC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c[nH+]1 | {
"ESOL (logS)": -6.4793292000000005,
"LogP": 2.5698,
"Molecular Weight": 374.8960000000001,
"QED": 0.8944227641356101
} | C19H25ClN5O+ | ['[5*]N(C)C', '[14*]c1ccc([16*])c[nH+]1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N(C)C', '[14*]c1ccc([16*])c[nH+]1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])c[nH+]1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
Cc1cccc(Cc2cnc(NC(=O)c3ccc(C)o3)s2)c1 | {
"ESOL (logS)": -7.050348000000002,
"LogP": 4.1960400000000035,
"Molecular Weight": 312.394,
"QED": 0.7853831720983133
} | C17H16N2O2S | ['[16*]c1cccc(C)c1', '[8*]C[8*]', '[14*]c1cnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(C)o1', ['6', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CCc1nnc(NC(=O)N(C)CCOc2ccc(C)cc2)s1 | {
"ESOL (logS)": -7.730112200000001,
"LogP": 2.951620000000002,
"Molecular Weight": 320.41799999999995,
"QED": 0.8883577507327993
} | C15H20N4O2S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14'... |
C(#CC1CC1c1c[nH]cn1)CCC1CCCC1 | {
"ESOL (logS)": -5.540511800000001,
"LogP": 3.487000000000002,
"Molecular Weight": 228.3389999999999,
"QED": 0.788194906066744
} | C15H20N2 | ['[8*]CCC#CC1CC1[15*]', '[14*]c1c[nH]cn1', '[15*]C1CCCC1'] | [['[8*]CCC#CC1CC1[15*]', '[15*]C1CCCC1', ['8', '15']], ['[14*]c1c[nH]cn1', '[8*]CCC#CC1CC1[15*]', ['14', '15']]] |
Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2ccc[n+]([O-])c2)n1 | {
"ESOL (logS)": -8.113347200000003,
"LogP": 4.0813200000000025,
"Molecular Weight": 397.43800000000016,
"QED": 0.39088103909507455
} | C23H19N5O2 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[16*]c1ccc[n+]([O-])c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccc[n+]([O-])c1', ['14', '16']]... |
CC(=O)c1cccc(NC(=O)CCNC(=O)c2cccc(C)c2)c1 | {
"ESOL (logS)": -7.8235746,
"LogP": 2.956220000000001,
"Molecular Weight": 324.38,
"QED": 0.8022422222339853
} | C19H20N2O3 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
N#Cc1ccc(CNc2ccc(CN3CCCC3=O)cc2)cc1 | {
"ESOL (logS)": -7.243813600000001,
"LogP": 3.2927800000000023,
"Molecular Weight": 305.381,
"QED": 0.9218910874002516
} | C19H19N3O | ['[16*]c1ccc(C#N)cc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1CCCC1=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC1(C)CN(c2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2N)C(=O)O1 | {
"ESOL (logS)": -6.728903400000002,
"LogP": 2.9753000000000007,
"Molecular Weight": 448.4620000000002,
"QED": 0.48588533814154905
} | C22H21FN8O2 | ['[10*]N1CC(C)(C)OC1=O', '[14*]c1nc(N)c([16*])c(N)n1', '[9*]n1nc([14*])c2cccnc21', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[8*]C[8*]', '[9*]n1nc([14*])c2cccnc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[10*]N1CC(C)(C)OC1=O', '[14*]c1nc(N)c([16*])c(N)n1', ['10', '16']], ['[14*]c1nc(N)c([16*])c(N)n1', '[9*]n1nc([14*])c2cccnc21', ['14', '14']]] |
CC(CC1CCCC1)C(=O)N(Cc1cccnc1)CC1CCCO1 | {
"ESOL (logS)": -9.268454400000003,
"LogP": 3.8056000000000028,
"Molecular Weight": 330.4720000000002,
"QED": 0.763377565089932
} | C20H30N2O2 | ['[1*]C(=O)C(C)C[8*]', '[15*]C1CCCC1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[1*]C(=O)C(C)C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
C#CCCN1CCN(C(=O)CNC(=O)C2CC2)CC1 | {
"ESOL (logS)": -4.707177200000001,
"LogP": -0.31989999999999874,
"Molecular Weight": 263.341,
"QED": 0.691751147671525
} | C14H21N3O2 | ['[4*]CCC#C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CCCCCCCCCCCCCCCC(=O)ON1C(=S)NC(C)(c2ccccc2)C1=S | {
"ESOL (logS)": -18.941906400000004,
"LogP": 7.358800000000008,
"Molecular Weight": 476.75200000000007,
"QED": 0.19851345777482754
} | C26H40N2O2S2 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]ON1C(=S)NC([13*])(C)C1=S', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]ON1C(=S)NC([13*])(C)C1=S', ['1', '3']], ['[3*]ON1C(=S)NC([13*])(C)C1=S', '[16*]c1ccccc1', ['13', '16']]] |
Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cccn2C)c(C)c1 | {
"ESOL (logS)": -6.155554000000001,
"LogP": 2.661060000000001,
"Molecular Weight": 313.40100000000007,
"QED": 0.9432465322404527
} | C18H23N3O2 | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cccn1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']]] |
C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cc(F)cc(F)c1)c1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -9.714083000000002,
"LogP": 4.9947000000000035,
"Molecular Weight": 432.8100000000001,
"QED": 0.5722265428556033
} | C21H15ClF2N2O4 | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc(Cl)cc1[16*]', '[3*]O[3*]', '[16*]c1cc(F)cc(F)c1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncc(Cl)cc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc(F)cc(F)c1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc(Cl)cc1[16*]', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*][C@H](... |
COc1cccc2c1ccn2CCC(=O)NCc1nnc2ccccn12 | {
"ESOL (logS)": -7.4956758,
"LogP": 2.3991,
"Molecular Weight": 349.394,
"QED": 0.5800522064522932
} | C19H19N5O2 | ['[3*]OC', '[9*]n1ccc2c([16*])cccc21', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1ccc2c([16*])cccc21', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ccc2c([16*])cccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
CC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](Cc4ccccc4)cc3)[C@H]2SC1 | {
"ESOL (logS)": -5.976430400000002,
"LogP": 0.7419000000000007,
"Molecular Weight": 381.4570000000001,
"QED": 0.610806509534709
} | C20H19N3O3S | ['[15*][C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12', '[5*]N[5*]', '[8*]C[n+]1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[8*]C[n+]1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12', ['5', '15']], ['[8*]C[n+]1ccc([16*])cc1', '[16*]c1ccccc1', ['8', '16']]] |
C=CCNc1nc(C[NH+]2CCCC2)nc2sc(C)c(C)c12 | {
"ESOL (logS)": -6.338807200000001,
"LogP": 2.08474,
"Molecular Weight": 303.45500000000004,
"QED": 0.8312388820030531
} | C16H23N4S+ | ['[4*]CC=C', '[5*]N[5*]', '[14*]c1nc([14*])c2c(C)c(C)sc2n1', '[4*]C[8*]', '[5*][NH+]1CCCC1'] | [['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CCCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c(C)c(C)sc2n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc([14*])c2c(C)c(C)sc2n1', ['8', '14']]] |
COc1ccc2cc(-n3ccnc3)ccc2c1 | {
"ESOL (logS)": -4.4239136000000014,
"LogP": 3.0341000000000014,
"Molecular Weight": 224.26300000000003,
"QED": 0.6686284207347575
} | C14H12N2O | ['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', '[9*]n1ccnc1'] | [['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', ['3', '16']], ['[9*]n1ccnc1', '[16*]c1ccc2cc([16*])ccc2c1', ['9', '16']]] |
O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c2ccccc2N1 | {
"ESOL (logS)": -8.326624400000004,
"LogP": 3.6613000000000016,
"Molecular Weight": 474.51700000000017,
"QED": 0.3525926870252531
} | C25H19FN4O3S | ['[5*]N1CC(=O)Nc2ccccc21', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(=O)Nc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
CNC(=O)NCC(=O)NC(C)(COC)c1ccccc1 | {
"ESOL (logS)": -5.98975,
"LogP": 0.5934000000000008,
"Molecular Weight": 279.34,
"QED": 0.7129466133536693
} | C14H21N3O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC([4*])([8*])C', '[3*]OC', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])([8*])C', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])([8*])C', '[16*]c1ccccc1', ['8', ... |
Cn1nc(-c2ccc(-n3ccnc3)cc2)c2c1CCNC2 | {
"ESOL (logS)": -3.8646064,
"LogP": 1.9184999999999997,
"Molecular Weight": 279.347,
"QED": 0.7793711016981149
} | C16H17N5 | ['[14*]c1nn(C)c2c1CNCC2', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[14*]c1nn(C)c2c1CNCC2', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(Nc1cccnc1)N1CCN(Cc2ccncc2)CC1 | {
"ESOL (logS)": -4.7242134,
"LogP": 1.8262999999999998,
"Molecular Weight": 297.362,
"QED": 0.9386060601113585
} | C16H19N5O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
Nc1nc(N)nc(COC(=O)c2ccc(Br)cc2)n1 | {
"ESOL (logS)": -4.203620599999999,
"LogP": 1.1554999999999993,
"Molecular Weight": 324.138,
"QED": 0.8134060546890057
} | C11H10BrN5O2 | ['[14*]c1nc(N)nc(N)n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(N)nc(N)n1', ['8', '14']]] |
C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](OC(=O)N(Cc1ccccc1)c1ccccc1)C2.[Br-] | {
"ESOL (logS)": -6.4397542,
"LogP": 1.6036000000000004,
"Molecular Weight": 445.40100000000007,
"QED": 0.6698291111932705
} | C23H29BrN2O2 | ['[15*][C@@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[Br-]'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C', ['3', '15']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc([C@@H](CNC(=O)c2cccnc2NC(C)C)[NH+]2CCCC2)cc1 | {
"ESOL (logS)": -8.389481,
"LogP": 2.3601199999999993,
"Molecular Weight": 367.5170000000002,
"QED": 0.7041180723174592
} | C22H31N4O+ | ['[16*]c1ccc(C)cc1', '[4*]C[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[4*]C(C)C', '[5*][NH+]1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])[8*]', '[5*][NH+]1CCCC1', ['4', '5']], ['[4*]C[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[C@@H]([4*])[8... |
COc1ccc(-n2nnc(C(N)=O)c2C)cc1OC | {
"ESOL (logS)": -4.3999144,
"LogP": 0.6918199999999995,
"Molecular Weight": 262.269,
"QED": 0.874767916850038
} | C12H14N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1nnc([14*])c1C', '[6*]C(N)=O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(N)=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[9*]n1nnc([14*])c1C', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']]] |
c1ccc(Oc2ncccc2-c2noc(COC[C@H]3CCCO3)n2)cc1 | {
"ESOL (logS)": -9.029228600000001,
"LogP": 3.619500000000002,
"Molecular Weight": 353.3780000000001,
"QED": 0.641594840133408
} | C19H19N3O4 | ['[16*]c1ccccc1', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1CCCO1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@H]1CCCO1', ['8', '13']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ncccc1[16*]',... |
Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5ccc6c(c5)OCO6)cnn4c3N)cc2)c1 | {
"ESOL (logS)": -8.462545000000002,
"LogP": 5.326620000000004,
"Molecular Weight": 478.5120000000002,
"QED": 0.3216927618023062
} | C27H22N6O3 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1cnc2c([16*])cnn2c1N', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cnc2c([16*])cnn2c1N', ['16', '16']], ['[16*]c1cnc2c([16*])cnn2c1N', '[16*]c1ccc2c(c1)OCO2', ['16',... |
Cc1nc(C)c(C(=O)N2CCCc3cccc(C)c32)o1 | {
"ESOL (logS)": -4.069560200000001,
"LogP": 3.1928600000000023,
"Molecular Weight": 270.33199999999994,
"QED": 0.7991139290585946
} | C16H18N2O2 | ['[14*]c1oc(C)nc1C', '[1*]C([6*])=O', '[5*]N1CCCc2cccc(C)c21'] | [['[1*]C([6*])=O', '[5*]N1CCCc2cccc(C)c21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1oc(C)nc1C', ['6', '14']]] |
CCC(F)(F)c1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1 | {
"ESOL (logS)": -7.226975800000002,
"LogP": 4.331520000000003,
"Molecular Weight": 337.7610000000001,
"QED": 0.7694557855054511
} | C15H14ClF2N5 | ['[8*]C(F)(F)CC', '[14*]c1nc2nc(C)cc([14*])n2n1', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[5*]N[5*]', '[14*]c1nc2nc(C)cc([14*])n2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[8*]C(F)(F)CC', '[14*]c1nc2nc(C)cc([14*])n2n1', ['8', '14']]] |
O=C(Cc1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3OCc3cc(Br)cnc32)CC1 | {
"ESOL (logS)": -7.277160600000004,
"LogP": 4.690300000000005,
"Molecular Weight": 526.8180000000001,
"QED": 0.35883413534417125
} | C25H21BrClN3O3 | ['[1*]C(=O)C[8*]', '[16*]c1cc[n+]([O-])cc1', '[5*]N1CCC(=[7*])CC1', '[7*]=C1c2ccc(Cl)cc2OCc2cc(Br)cnc21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(=[7*])CC1', ['1', '5']], ['[5*]N1CCC(=[7*])CC1', '[7*]=C1c2ccc(Cl)cc2OCc2cc(Br)cnc21', ['7', '7']], ['[1*]C(=O)C[8*]', '[16*]c1cc[n+]([O-])cc1', ['8', '16']]] |
COc1ccccc1CNC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12 | {
"ESOL (logS)": -7.517923800000002,
"LogP": 3.8484000000000025,
"Molecular Weight": 412.4890000000002,
"QED": 0.7082382607209091
} | C26H24N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12'] | [['[1*]C(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(Nc1cccc(C(=O)OCCn2cncn2)c1)NC1CC1 | {
"ESOL (logS)": -6.601034599999999,
"LogP": 1.4189999999999998,
"Molecular Weight": 315.333,
"QED": 0.7856060786706263
} | C15H17N5O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cncn1', '[5*]N[5*]', '[15*]C1CC1'] | [['[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']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16'... |
COc1cc(CNc2nc[nH]n2)ccc1OCc1cccc(C)c1 | {
"ESOL (logS)": -8.656257400000001,
"LogP": 3.312820000000002,
"Molecular Weight": 324.38400000000007,
"QED": 0.6974243008543856
} | C18H20N4O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc[nH]n1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(C)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc[nH]n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16... |
C[C@@H](NC(=S)NNC(=O)c1ccc2c(c1)CCCC2)C1CC1 | {
"ESOL (logS)": -5.256103600000001,
"LogP": 2.4728000000000003,
"Molecular Weight": 317.45800000000014,
"QED": 0.592072106629922
} | C17H23N3OS | ['[4*][C@@H]([8*])C', '[5*]NC(=S)NNC([6*])=O', '[16*]c1ccc2c(c1)CCCC2', '[15*]C1CC1'] | [['[4*][C@@H]([8*])C', '[5*]NC(=S)NNC([6*])=O', ['4', '5']], ['[5*]NC(=S)NNC([6*])=O', '[16*]c1ccc2c(c1)CCCC2', ['6', '16']], ['[4*][C@@H]([8*])C', '[15*]C1CC1', ['8', '15']]] |
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