smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
NS(=O)(=O)Nc1cccc(NC(=O)Cc2ccc(F)c(F)c2)c1 | {
"ESOL (logS)": -6.3699838,
"LogP": 1.7613999999999996,
"Molecular Weight": 341.339,
"QED": 0.7721781746776487
} | C14H13F2N3O3S | ['[5*]NS(N)(=O)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]NS(N)(=O)=O', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
C[C@@H]1OCC[C@@H]1C(=O)NC1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 | {
"ESOL (logS)": -6.1559562,
"LogP": 2.0819,
"Molecular Weight": 372.31600000000014,
"QED": 0.8501296704137244
} | C18H25Cl2N2O2+ | ['[15*][C@H]1CCO[C@H]1C', '[1*]C([6*])=O', '[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@H]1CCO[C@H]1C', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
Cc1ccc(N)cc1NC(=O)c1ccc(-n2cccc2)cc1 | {
"ESOL (logS)": -5.817133400000001,
"LogP": 3.6202200000000015,
"Molecular Weight": 291.35400000000004,
"QED": 0.7239968750830249
} | C18H17N3O | ['[16*]c1cc(N)ccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(N)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cccc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1ccc(CN2CCN(Cc3nc(C(C)C)cs3)CC2CCO)cc1 | {
"ESOL (logS)": -9.235652800000002,
"LogP": 3.6437200000000027,
"Molecular Weight": 373.56600000000014,
"QED": 0.8042164863677806
} | C21H31N3OS | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[8*]C(C)C', '[8*]CCO'] | [['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[8*]CCO', '[5*]N1CCN([5*])C([13*])C1', ['8', '13']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCC6(C)CC6)ccn5)n4)ccc3[nH]2)CC1 | {
"ESOL (logS)": -10.239038600000004,
"LogP": 4.330000000000003,
"Molecular Weight": 497.60300000000035,
"QED": 0.39206716390248586
} | C28H31N7O2 | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2cc([16*])ccc2[nH]1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']], [... |
CS(=O)(=O)NCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1 | {
"ESOL (logS)": -7.225842999999999,
"LogP": 0.8848999999999994,
"Molecular Weight": 340.38,
"QED": 0.6510467069355842
} | C14H17FN4O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Fc1ccc(-c2nc3cc(F)c(Cl)cc3nc2-c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -7.288453200000003,
"LogP": 6.034500000000003,
"Molecular Weight": 370.761,
"QED": 0.42997236875529893
} | C20H10ClF3N2 | ['[16*]c1ccc(F)cc1', '[14*]c1nc2cc(F)c(Cl)cc2nc1[14*]', '[16*]c1ccc(F)cc1'] | [['[14*]c1nc2cc(F)c(Cl)cc2nc1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1nc2cc(F)c(Cl)cc2nc1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC(Sc1nnc(C2CC2)s1)C(=O)NCc1cccs1 | {
"ESOL (logS)": -7.898620800000001,
"LogP": 3.274000000000002,
"Molecular Weight": 325.484,
"QED": 0.8282599275260156
} | C13H15N3OS3 | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[15*]C1CC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']], ['[14*]c1nnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
C[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)O | {
"ESOL (logS)": -8.50741,
"LogP": 1.7246999999999992,
"Molecular Weight": 342.39500000000004,
"QED": 0.6779591750586494
} | C19H22N2O4 | ['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccccc1NC(=O)CNS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -6.885979999999999,
"LogP": 1.6122,
"Molecular Weight": 320.37,
"QED": 0.8467366887388565
} | C15H16N2O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
Cc1cccc(NC(=O)C(C)NC(=O)C(C)(C)C)c1C(N)=O | {
"ESOL (logS)": -5.294772200000001,
"LogP": 1.5832199999999998,
"Molecular Weight": 305.3780000000001,
"QED": 0.7868076729733935
} | C16H23N3O3 | ['[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C', '[6*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc(C)c1[16*]', ['6', '16']]] |
Cc1cnc(NC(=O)CSc2ncn(-c3ccccc3)n2)s1 | {
"ESOL (logS)": -6.807543800000001,
"LogP": 2.763020000000001,
"Molecular Weight": 331.42600000000004,
"QED": 0.7278786672034211
} | C14H13N5OS2 | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1cnc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[9*]n1cnc([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnc([14*])n1', ['11', '14']]] |
C#CCNC(=O)CN1CC[C@H](C)c2ccccc21 | {
"ESOL (logS)": -4.4666444,
"LogP": 1.7495999999999994,
"Molecular Weight": 242.322,
"QED": 0.8189946129575729
} | C15H18N2O | ['[4*]CC#C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CC[C@H](C)c2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC[C@H](C)c2ccccc21', ['4', '5']]] |
COC(=O)c1ccccn1 | {
"ESOL (logS)": -1.7792215999999998,
"LogP": 0.8681999999999999,
"Molecular Weight": 137.13799999999998,
"QED": 0.5388895828087218
} | C7H7NO2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
Cc1cccc(NC(=O)CC[NH+]2CCN(c3ccccn3)CC2)c1 | {
"ESOL (logS)": -5.935646800000001,
"LogP": 1.12372,
"Molecular Weight": 325.4360000000001,
"QED": 0.8662149626431792
} | C19H25N4O+ | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CC[NH+]([5*])CC1', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[5*]N1CC[NH+]([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
CC12CCC3C(CCC4=CCCCC43CO)C1CCC2O | {
"ESOL (logS)": -4.430509400000001,
"LogP": 3.6726000000000023,
"Molecular Weight": 290.447,
"QED": 0.7233694765673034
} | C19H30O2 | ['[15*]C12CCCC=C1CCC1C2CCC2(C)C(O)CCC12', '[8*]CO'] | [['[8*]CO', '[15*]C12CCCC=C1CCC1C2CCC2(C)C(O)CCC12', ['8', '15']]] |
COc1c(C(C)(C)C)cc(Cc2c(N)nc(N)nc2N)cc1C(C)(C)C | {
"ESOL (logS)": -5.8356004000000015,
"LogP": 3.417600000000002,
"Molecular Weight": 357.5020000000001,
"QED": 0.7755044307318416
} | C20H31N5O | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C(C)(C)C', '[8*]C[8*]', '[16*]c1c(N)nc(N)nc1N', '[8*]C(C)(C)C'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1c(N)nc(N)nc1N', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']]] |
CCC1Oc2ccc(N)cc2N=C1Nc1ccc(F)cc1 | {
"ESOL (logS)": -5.0372264,
"LogP": 3.721000000000001,
"Molecular Weight": 285.322,
"QED": 0.8266525308079314
} | C16H16FN3O | ['[8*]CC', '[5*]NC1=Nc2cc(N)ccc2OC1[13*]', '[16*]c1ccc(F)cc1'] | [['[5*]NC1=Nc2cc(N)ccc2OC1[13*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[8*]CC', '[5*]NC1=Nc2cc(N)ccc2OC1[13*]', ['8', '13']]] |
Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3nccc(C)n3)c2)c1 | {
"ESOL (logS)": -8.053760000000004,
"LogP": 3.4248400000000023,
"Molecular Weight": 454.53400000000016,
"QED": 0.45933124888228044
} | C26H26N6O2 | ['[16*]c1ccc(C)cc1[16*]', '[9*]n1nccn1', '[1*]C([6*])=O', '[5*]N1CCOC[C@H]1[13*]', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[14*]c1nccc(C)n1'] | [['[1*]C([6*])=O', '[5*]N1CCOC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCOC[C@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nccn1', '[16*]c1ccc(C)cc1[16*]', ['9', '16']], ['[14*]c1nccc(C)n1', '[16*]c1cccc([16*])c1', [... |
Cc1cc(C)nc(-n2nc(-c3ccc(Cl)cc3)cc2C(F)(F)F)n1 | {
"ESOL (logS)": -6.152585600000002,
"LogP": 4.6183400000000026,
"Molecular Weight": 352.74700000000007,
"QED": 0.6756768290192784
} | C16H12ClF3N4 | ['[14*]c1nc(C)cc(C)n1', '[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(Cl)cc1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[14*]c1nc(C)cc(C)n1', ['9', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cc1nn(C)c(C)c1NC(=O)c1ccc2ccccc2c1 | {
"ESOL (logS)": -4.956663800000001,
"LogP": 3.4424400000000013,
"Molecular Weight": 279.343,
"QED": 0.7807494449550706
} | C17H17N3O | ['[16*]c1c(C)nn(C)c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']]] |
O=C(c1ccccc1)N1CCC2(CCCN(C(=O)N3CCCN(C4CCC4)CC3)C2)CC1 | {
"ESOL (logS)": -6.1629692000000045,
"LogP": 3.685000000000003,
"Molecular Weight": 438.6160000000004,
"QED": 0.7076508672183499
} | C26H38N4O2 | ['[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCC2(CCCN([5*])C2)CC1', '[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCCN([5*])C2)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(CCCN([5*])C2)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=C(Nc1ncccc1O)c1ccc(Cn2cncn2)cc1 | {
"ESOL (logS)": -5.160831399999999,
"LogP": 1.6792999999999998,
"Molecular Weight": 295.302,
"QED": 0.763557310325464
} | C15H13N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1O', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cnn(CC2CCCN2C(=O)C2CC2c2ccco2)c1 | {
"ESOL (logS)": -6.0170274,
"LogP": 2.5792200000000003,
"Molecular Weight": 299.374,
"QED": 0.8716337689566582
} | C17H21N3O2 | ['[9*]n1cc(C)cn1', '[8*]C[8*]', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[8*]C[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[14*]c1ccco1', '[15*]C1CC1[15*]', ['14', '15']]] |
O=C1CC(c2cccc3cc(F)ccc23)C(=O)N1 | {
"ESOL (logS)": -3.2187393999999996,
"LogP": 2.1089999999999995,
"Molecular Weight": 243.237,
"QED": 0.779570898869239
} | C14H10FNO2 | ['[15*]C1CC(=O)NC1=O', '[16*]c1cccc2cc(F)ccc12'] | [['[15*]C1CC(=O)NC1=O', '[16*]c1cccc2cc(F)ccc12', ['15', '16']]] |
CC(C)CC(C)(C)C(=O)NCCCc1nnc2ccccn12 | {
"ESOL (logS)": -8.360768400000001,
"LogP": 2.8504000000000014,
"Molecular Weight": 302.42199999999997,
"QED": 0.8000891295458017
} | C17H26N4O | ['[1*]C(=O)C(C)(C)CC(C)C', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C(=O)C(C)(C)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
COc1ccc(-c2cnnn2-c2ccc(C(C)=O)cc2)cc1 | {
"ESOL (logS)": -6.270286200000001,
"LogP": 3.145500000000002,
"Molecular Weight": 293.32599999999996,
"QED": 0.6933640860164164
} | C17H15N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nncc1[14*]', '[16*]c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1nncc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1nncc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(O)C(F)(F)F.O=C1CC[C@]2(CC[C@@H](NC3CCOCC3)CC2)N1Cc1ccccc1 | {
"ESOL (logS)": -7.686480000000004,
"LogP": 3.892300000000003,
"Molecular Weight": 456.50500000000034,
"QED": 0.7188109970617962
} | C23H31F3N2O4 | ['O=C(O)C(F)(F)F', '[10*]N1C(=O)CC[C@]12CC[C@@H]([15*])CC2', '[5*]N[5*]', '[15*]C1CCOCC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[10*]N1C(=O)CC[C@]12CC[C@@H]([15*])CC2', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[8*]C[8*]', '[10*]N1C(=O)CC[C@]12CC[C@@H]([15*])CC2', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CSCC(=O)NNC(=O)NC[C@H](c1ccc(Cl)cc1)[NH+](C)C | {
"ESOL (logS)": -6.1004012,
"LogP": 0.21900000000000097,
"Molecular Weight": 345.8760000000001,
"QED": 0.5571845007418612
} | C14H22ClN4O2S+ | ['[11*]SC', '[1*]C(=O)NNC(=O)C[4*]', '[5*]N[5*]', '[4*]C[C@@H]([4*])[8*]', '[16*]c1ccc(Cl)cc1', '[5*][NH+](C)C'] | [['[1*]C(=O)NNC(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])[8*]', '[5*][NH+](C)C', ['4', '5']], ['[1*]C(=O)NNC(=O)C[4*]', '[11*]SC', ['4', '11']], ['[4*]C[C@@H]([4*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCc1nnc(NC(=O)CSc2ccc(-c3nc4ccccc4[nH]3)cn2)s1 | {
"ESOL (logS)": -8.519154200000001,
"LogP": 3.7696000000000014,
"Molecular Weight": 396.50100000000003,
"QED": 0.48170644861035034
} | C18H16N6OS2 | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccc([16*])cn1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ccc([16*])cn1', ['11', '14']], ['[14*]c1nc2ccccc2[nH]1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
CCOC(=O)N1CCN(CC(O)COc2ccc(C)c(C)c2)CC1 | {
"ESOL (logS)": -7.1147396,
"LogP": 1.8172399999999997,
"Molecular Weight": 336.43200000000013,
"QED": 0.8584637241518216
} | C18H28N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
CC(C)(C)c1noc(CNc2ccccc2N2CCC(O)CC2)n1 | {
"ESOL (logS)": -6.1730674000000025,
"LogP": 2.9403000000000015,
"Molecular Weight": 330.43200000000013,
"QED": 0.8976744585535328
} | C18H26N4O2 | ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCC(O)CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCC(O)CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
COc1ccc(OC)c(CNC(=O)C2CCCN(C(N)=O)C2)c1 | {
"ESOL (logS)": -5.8362784,
"LogP": 1.1106999999999998,
"Molecular Weight": 321.37700000000007,
"QED": 0.8492733123453376
} | C16H23N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N1CCCC([15*])C1', ['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*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[1... |
Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)[nH]1 | {
"ESOL (logS)": -4.6534622,
"LogP": 1.3068399999999998,
"Molecular Weight": 251.31500000000003,
"QED": 0.5615321181435996
} | C10H13N5OS | ['[16*]c1cc(C)[nH]c1C', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1n[nH]c(N)n1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1cc(C)[nH]c1C', ['6', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c(N)n1', ['11', '14']]] |
COc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1 | {
"ESOL (logS)": -6.483990800000001,
"LogP": 2.9350000000000014,
"Molecular Weight": 349.18399999999997,
"QED": 0.39865520889666056
} | C15H13BrN2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O/N=C(\\N)c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[3*]O/N=C(\\N)c1ccc(Br)cc1', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc([C@@H]2CCCN2S(=O)(=O)c2ccc(C)c(C)c2)no1 | {
"ESOL (logS)": -5.751732600000001,
"LogP": 3.1256600000000017,
"Molecular Weight": 320.41400000000004,
"QED": 0.8713954708995728
} | C16H20N2O3S | ['[14*]c1cc(C)on1', '[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)c(C)c1'] | [['[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)c(C)c1', ['5', '12']], ['[5*]N1CCC[C@H]1[13*]', '[14*]c1cc(C)on1', ['13', '14']]] |
N#CCCN1CCN(C(=O)c2ccc(OCC3CCCO3)cc2)CC1 | {
"ESOL (logS)": -7.2862518000000005,
"LogP": 1.9158800000000002,
"Molecular Weight": 343.4270000000002,
"QED": 0.7893858830140549
} | C19H25N3O3 | ['[4*]CCC#N', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC(O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F | {
"ESOL (logS)": -7.420895200000003,
"LogP": 3.5192000000000023,
"Molecular Weight": 483.5160000000002,
"QED": 0.6059512596085512
} | C21H24F3N5O3S | ['[8*]C(C)O', '[14*]c1ncc([16*])c([14*])n1', '[5*]N1CCn2c(nc3ccc(S(C)(=O)=O)cc32)[C@H]1C(C)C', '[8*]C(F)(F)F'] | [['[5*]N1CCn2c(nc3ccc(S(C)(=O)=O)cc32)[C@H]1C(C)C', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])c([14*])n1', ['8', '14']], ['[8*]C(C)O', '[14*]c1ncc([16*])c([14*])n1', ['8', '16']]] |
CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@H]1OC)Cc1c-3nc2cc3c(cc2c1-c1ccncc1)OCO3.Cl | {
"ESOL (logS)": -6.827268400000003,
"LogP": 3.3071000000000015,
"Molecular Weight": 549.9670000000003,
"QED": 0.33764863981394394
} | C28H24ClN3O7 | ['[15*][C@@H]1C(=O)OCc2c(cc3n(c2=O)Cc2c-3nc3cc4c(cc3c2[16*])OCO4)[C@@]1(O)CC', '[3*]OC', '[16*]c1ccncc1', 'Cl'] | [['[3*]OC', '[15*][C@@H]1C(=O)OCc2c(cc3n(c2=O)Cc2c-3nc3cc4c(cc3c2[16*])OCO4)[C@@]1(O)CC', ['3', '15']], ['[15*][C@@H]1C(=O)OCc2c(cc3n(c2=O)Cc2c-3nc3cc4c(cc3c2[16*])OCO4)[C@@]1(O)CC', '[16*]c1ccncc1', ['16', '16']]] |
Cc1noc(C)c1CCC(=O)NC(C)c1ccccn1 | {
"ESOL (logS)": -6.477440400000001,
"LogP": 2.4964400000000007,
"Molecular Weight": 273.336,
"QED": 0.9084292970944571
} | C15H19N3O2 | ['[16*]c1c(C)noc1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1ccccn1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1nnnn1CC(=O)N1CCC2C(CCC(=O)N2CC(C)C)C1 | {
"ESOL (logS)": -4.777951400000001,
"LogP": 0.4770200000000002,
"Molecular Weight": 334.4240000000001,
"QED": 0.799372673990542
} | C16H26N6O2 | ['[9*]n1nnnc1C', '[1*]C(=O)C[8*]', '[5*]N1CCC2C(CCC(=O)N2[10*])C1', '[8*]CC(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC2C(CCC(=O)N2[10*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnnc1C', ['8', '9']], ['[8*]CC(C)C', '[5*]N1CCC2C(CCC(=O)N2[10*])C1', ['8', '10']]] |
Cc1cccc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)n1 | {
"ESOL (logS)": -4.7596332,
"LogP": 1.73932,
"Molecular Weight": 301.26800000000003,
"QED": 0.9247364552034371
} | C13H14F3N3O2 | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC(F)(F)F', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
Nc1cc(-c2c[nH]nc2-c2cccc(F)c2)ccn1 | {
"ESOL (logS)": -4.3682616,
"LogP": 2.860000000000001,
"Molecular Weight": 254.26800000000003,
"QED": 0.7384982784800557
} | C14H11FN4 | ['[16*]c1ccnc(N)c1', '[14*]c1n[nH]cc1[16*]', '[16*]c1cccc(F)c1'] | [['[14*]c1n[nH]cc1[16*]', '[16*]c1cccc(F)c1', ['14', '16']], ['[16*]c1ccnc(N)c1', '[14*]c1n[nH]cc1[16*]', ['16', '16']]] |
C=CCNC(=O)CN(c1cccc(C)c1)S(C)(=O)=O | {
"ESOL (logS)": -6.4364916,
"LogP": 1.06322,
"Molecular Weight": 282.36500000000007,
"QED": 0.7934923163872083
} | C13H18N2O3S | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[16*]c1cccc(C)c1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
Cc1cc(C)n(C(=O)CCOc2ccc3ncccc3c2)n1 | {
"ESOL (logS)": -6.290307600000001,
"LogP": 3.157440000000002,
"Molecular Weight": 295.34200000000004,
"QED": 0.741603852720502
} | C17H17N3O2 | ['[4*]CCC(=O)n1nc(C)cc1C', '[3*]O[3*]', '[16*]c1ccc2ncccc2c1'] | [['[3*]O[3*]', '[4*]CCC(=O)n1nc(C)cc1C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ncccc2c1', ['3', '16']]] |
Cc1c(Cl)c(C(=O)Nc2ccc(F)c(F)c2)nn1C | {
"ESOL (logS)": -4.662046800000001,
"LogP": 2.912420000000001,
"Molecular Weight": 285.681,
"QED": 0.9220678493451652
} | C12H10ClF2N3O | ['[14*]c1nn(C)c(C)c1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(C)c1Cl', ['6', '14']]] |
COC(=O)/C(=C/c1ccc(Cl)cc1)CSc1nc(C)cc(C)n1 | {
"ESOL (logS)": -7.953091200000002,
"LogP": 4.095540000000003,
"Molecular Weight": 348.8550000000001,
"QED": 0.35226460622303246
} | C17H17ClN2O2S | ['[3*]OC', '[1*]C(=O)C(=[7*])C[4*]', '[7*]=Cc1ccc(Cl)cc1', '[11*]S[11*]', '[14*]c1nc(C)cc(C)n1'] | [['[1*]C(=O)C(=[7*])C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(=[7*])C[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C(=[7*])C[4*]', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)n1', ['11', '14']]] |
CC(C)Cc1nnc(NC(=O)[C@@]2(C)Sc3ccccc3NC2=O)s1 | {
"ESOL (logS)": -6.521642000000002,
"LogP": 3.1782000000000012,
"Molecular Weight": 362.4800000000001,
"QED": 0.8162856197104346
} | C16H18N4O2S2 | ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@]1(C)Sc2ccccc2NC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[13*][C@@]1(C)Sc2ccccc2NC1=O', ['6', '13']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Cc1cc(C)n(CCCNS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)n1 | {
"ESOL (logS)": -9.035782200000002,
"LogP": 2.7212400000000008,
"Molecular Weight": 456.35500000000013,
"QED": 0.5516169419542465
} | C18H19Cl2N5O3S | ['[9*]n1nc(C)cc1C', '[4*]CCC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[9*]n1ncc(Cl)c(Cl)c1=O'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]CCC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[9*]n1ncc(Cl)c(Cl)c1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['9', '16']]] |
CNC(=O)NCC(=O)Nc1ccc(Oc2cc(C)cc(C)c2)cc1 | {
"ESOL (logS)": -7.040622000000001,
"LogP": 2.9632400000000008,
"Molecular Weight": 327.38400000000007,
"QED": 0.7897213528255793
} | C18H21N3O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cc(C)cc(C)c1'] | [['[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*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5... |
Cc1nc(S(=O)(=O)Cc2ccccc2Cl)nc2c1CCC2 | {
"ESOL (logS)": -5.625108000000002,
"LogP": 2.9010200000000017,
"Molecular Weight": 322.8170000000002,
"QED": 0.8152014409685666
} | C15H15ClN2O2S | ['[8*]CS(=O)(=O)c1nc(C)c2c(n1)CCC2', '[16*]c1ccccc1Cl'] | [['[8*]CS(=O)(=O)c1nc(C)c2c(n1)CCC2', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cn1c(=O)c2c(SCC(=O)NCC3CCCO3)nc(CC(C)(C)C)nc2n(C)c1=O | {
"ESOL (logS)": -6.952363000000001,
"LogP": 1.0031,
"Molecular Weight": 435.55000000000024,
"QED": 0.5326722756275594
} | C20H29N5O4S | ['[14*]c1nc([14*])c2c(=O)n(C)c(=O)n(C)c2n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[8*]CC(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]CC(C)(C)C', '[14*]c1nc([14*])c2c(=O)n(C)c(=O)n(C)c2n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc([14*])c2c(=O)n(C)c(=O)n(C)c2n1', ['11',... |
C=C(Br)CN1CCN([C@@H](CC)CO)CC1 | {
"ESOL (logS)": -5.8032822,
"LogP": 1.2834999999999999,
"Molecular Weight": 277.206,
"QED": 0.819889911922592
} | C11H21BrN2O | ['[4*]CC(=C)Br', '[5*]N1CCN([5*])CC1', '[4*][C@@H](CC)CO'] | [['[4*]CC(=C)Br', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*][C@@H](CC)CO', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
Cc1cccc(N2CCNC(=O)N2)n1 | {
"ESOL (logS)": -1.7090350000000003,
"LogP": 0.42421999999999993,
"Molecular Weight": 192.22200000000004,
"QED": 0.6778177045627495
} | C9H12N4O | ['Cc1cccc(N2CCNC(=O)N2)n1'] | [] |
CCN(CC)C(=O)C1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1 | {
"ESOL (logS)": -10.037245800000004,
"LogP": 4.115140000000004,
"Molecular Weight": 465.5980000000003,
"QED": 0.5228410588231223
} | C26H35N5O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1cc(C)nc2c([16*])c(C)nn12', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[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*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1cc(C)nc2c([16*])c(C)nn12', ['5', '14']]... |
CN(C)C(=O)CCNC(=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -5.004382399999999,
"LogP": 1.4254999999999998,
"Molecular Weight": 253.27700000000002,
"QED": 0.8522402551482675
} | C12H16FN3O2 | ['[5*]N(C)C', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
CCN1C(C)=C(C)S/C1=C1\SC(=S)N(C2CCCCC2)C1=O | {
"ESOL (logS)": -6.129527200000004,
"LogP": 4.668600000000004,
"Molecular Weight": 354.56600000000026,
"QED": 0.5296859075817253
} | C16H22N2OS3 | ['[4*]CC', '[5*]N1C(C)=C(C)S/C1=C1\\SC(=S)N([10*])C1=O', '[15*]C1CCCCC1'] | [['[4*]CC', '[5*]N1C(C)=C(C)S/C1=C1\\SC(=S)N([10*])C1=O', ['4', '5']], ['[5*]N1C(C)=C(C)S/C1=C1\\SC(=S)N([10*])C1=O', '[15*]C1CCCCC1', ['10', '15']]] |
CC1=C2C(=C[C@@](C)(CO)C2O)C(=O)[C@](C)(O)C12CC2 | {
"ESOL (logS)": -2.2080592,
"LogP": 0.7163000000000002,
"Molecular Weight": 264.32099999999997,
"QED": 0.6518009711316016
} | C15H20O4 | ['[15*][C@]1(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C2C1O', '[8*]CO'] | [['[8*]CO', '[15*][C@]1(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C2C1O', ['8', '15']]] |
CCOc1ccc(C(NC(C)=O)NC(C)=O)cc1OC | {
"ESOL (logS)": -6.4817697999999995,
"LogP": 1.3646999999999996,
"Molecular Weight": 280.324,
"QED": 0.7714827852598296
} | C14H20N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([4*])[8*]', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])[8*]', '[5*]N[5*]', ['4', ... |
CCN[C@H](O)c1cc2c3ccccc3nc-2c[nH]1 | {
"ESOL (logS)": -4.5889258,
"LogP": 2.2680999999999996,
"Molecular Weight": 241.294,
"QED": 0.6163666133317275
} | C14H15N3O | ['[4*]CC', '[5*]N[5*]', '[4*][C@@H]([8*])O', '[14*]c1cc2c3ccccc3nc-2c[nH]1'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])O', '[14*]c1cc2c3ccccc3nc-2c[nH]1', ['8', '14']]] |
Cc1cc(NC(=O)CCc2ccc(OC(C)C)c(N)c2)no1 | {
"ESOL (logS)": -7.540787999999999,
"LogP": 2.9237200000000003,
"Molecular Weight": 303.362,
"QED": 0.8006805601106949
} | C16H21N3O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c(N)c1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c(N)c1', ['8', '16']]] |
CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(CCCCOC(CCC(O)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)CCC(O)C(C)CCC(O)C(C)C)nn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O... | {
"ESOL (logS)": -73.84968909999999,
"LogP": 3.002269999999985,
"Molecular Weight": 2342.945,
"QED": 0.014818468566943018
} | C118H188N24O25 | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)CCCCC[8*]', '[9*]n1cc([14*])nn1', '[4*]CCCC[8*]', '[3*]O[3*]', '[4*]C(CCC(O)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)CCC(O)C(C)CCC(O)C(... | [['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['... |
CN(C)C(=O)c1ccccc1NCc1ccccc1F | {
"ESOL (logS)": -6.2683506000000015,
"LogP": 3.1396000000000015,
"Molecular Weight": 272.323,
"QED": 0.9270129012248781
} | C16H17FN2O | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 | {
"ESOL (logS)": -11.505504200000004,
"LogP": 4.659820000000004,
"Molecular Weight": 559.6480000000004,
"QED": 0.32086517101622813
} | C29H29N5O5S | ['[9*]n1nnc(C)c1[14*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*][C@@H]([8*])C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*][C@@H]([8*])C', ['3', '4']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[9*]n1nnc(C)c1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['... |
O=C(Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1)Nc1cccc2ccccc12 | {
"ESOL (logS)": -6.056539600000001,
"LogP": 2.5185000000000004,
"Molecular Weight": 386.4330000000001,
"QED": 0.5474466482517453
} | C18H18N4O4S | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[13*][C@@H]1C[C@H](O)[C@@H]([13*])O1', '[8*]CO', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[8*]CO', '[13*][C@@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[13*][C@@H]1C[C@H](O)[C@@H]([13*])O1', '[14*]c1nnc([14*])s1', ... |
CC(=O)c1ccc(OCCN2CCOCC2)c(Cl)c1 | {
"ESOL (logS)": -6.455049,
"LogP": 2.2536000000000005,
"Molecular Weight": 283.7549999999999,
"QED": 0.7771913455253571
} | C14H18ClNO3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']]] |
C[C@H](Sc1nnc(CN2CCCC2=O)o1)c1ccc(OC(F)F)cc1 | {
"ESOL (logS)": -9.211657600000002,
"LogP": 3.6467000000000027,
"Molecular Weight": 369.393,
"QED": 0.6942213341868014
} | C16H17F2N3O3S | ['[4*][C@H]([8*])C', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])C', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
CCCNC(=O)CNS(=O)(=O)c1cnc(NC)nc1 | {
"ESOL (logS)": -5.780903,
"LogP": -0.6771999999999989,
"Molecular Weight": 287.345,
"QED": 0.6123470883758698
} | C10H17N5O3S | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cnc([14*])nc1', '[5*]NC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnc([14*])nc1', ['5', '12']], ['[5*]NC', '[12*]S(=O)(=O)c1cnc([14*])nc1', ['5', '14']]] |
Br.Br.Oc1cccc(CC(c2ccccc2)N2CCN(CCc3ccccc3)CC2)c1 | {
"ESOL (logS)": -11.741873600000005,
"LogP": 5.692100000000008,
"Molecular Weight": 548.3630000000002,
"QED": 0.4112313899997744
} | C26H32Br2N2O | ['Br', 'Br', '[16*]c1cccc(O)c1', '[4*]C([8*])C[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]C([8*])C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C[8*]', '[16*]c1cccc(O)c1', ['8', '16']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1cccc(C[NH+](C)[C@H]2CCCc3c2cnn3C)c1O | {
"ESOL (logS)": -6.124356,
"LogP": 1.6166999999999996,
"Molecular Weight": 316.425,
"QED": 0.8811757454911847
} | C18H26N3O2+ | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1O', '[4*]C[8*]', '[5*][NH+](C)[C@H]1CCCc2c1cnn2C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1O', ['3', '16']], ['[4*]C[8*]', '[5*][NH+](C)[C@H]1CCCc2c1cnn2C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1O', ['8', '16']]] |
Cc1csc(NC(=O)c2ccc(CNC(N)=O)cc2)n1 | {
"ESOL (logS)": -5.3175932,
"LogP": 1.8721199999999998,
"Molecular Weight": 290.348,
"QED": 0.8014850446263901
} | C13H14N4O2S | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCC1COCc2c(-c3cccnc3)nnn2C1)c1cccs1 | {
"ESOL (logS)": -5.7217626,
"LogP": 1.9779999999999995,
"Molecular Weight": 355.4230000000001,
"QED": 0.7737826202723272
} | C17H17N5O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnn2c1COCC([15*])C2', '[16*]c1cccnc1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nnn2c1COCC([15*])C2', ['8', '15']], ['[14*]c1nnn2c1COCC([15*])C2', '[16*]c1cccnc1', ['14', '16']]] |
CC1(C)CCCN1C(=O)COc1ccc(F)cc1 | {
"ESOL (logS)": -5.1275312,
"LogP": 2.605500000000001,
"Molecular Weight": 251.301,
"QED": 0.8260766584038746
} | C14H18FNO2 | ['[5*]N1CCCC1(C)C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']]] |
COCCN/C(=C1/N=CN(CCOC)C1=O)c1[nH]c2ccccc2c1I | {
"ESOL (logS)": -9.583649000000001,
"LogP": 2.194000000000001,
"Molecular Weight": 468.295,
"QED": 0.353972169149931
} | C18H21IN4O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]NC(=[7*])c1[nH]c2ccccc2c1I', '[7*]=C1N=CN([10*])C1=O', '[4*]CC[8*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]NC(=[7*])c1[nH]c2ccccc2c1I', ['4', '5']], ['[5*]NC(=[7*])c1[nH]c2ccccc2c1I', '[7*]=C1N=CN([10*])C1=O', ['7', '7']], ['[4*]CC[8*]', '[7*]=C1N=CN([10*])C1=O', ['8', '10']]] |
COCCNC(=O)C1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1 | {
"ESOL (logS)": -7.590022200000002,
"LogP": 1.051,
"Molecular Weight": 403.53100000000023,
"QED": 0.6763693495970615
} | C20H33N7O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCCC1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[1*... |
CCOC(=O)c1cc2c(Br)cccc2[nH]1 | {
"ESOL (logS)": -4.741755,
"LogP": 3.107100000000001,
"Molecular Weight": 268.10999999999996,
"QED": 0.8501249083371515
} | C11H10BrNO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc2c(Br)cccc2[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc2c(Br)cccc2[nH]1', ['6', '14']]] |
O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 | {
"ESOL (logS)": -7.357518400000002,
"LogP": 3.7962000000000016,
"Molecular Weight": 434.5020000000001,
"QED": 0.4643862071939832
} | C21H14N4O3S2 | ['[9*]n1sc2ccccc2c1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cnc2ccccc2n1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cnc2ccccc2n1', ['5', '14']], ['[9*]n1sc2ccccc2c1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['9', '16']]] |
C[C@H]1[C@@H](C)NCCN1C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc21 | {
"ESOL (logS)": -5.152912200000003,
"LogP": 3.603200000000003,
"Molecular Weight": 445.9510000000002,
"QED": 0.6781813801843299
} | C22H28ClN5O3 | ['[5*]N1CCN[C@H](C)[C@@H]1C', '[1*]C([1*])=O', '[5*]N1Cc2c([14*])ncn2-c2ccc(Cl)cc21', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN[C@H](C)[C@@H]1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2c([14*])ncn2-c2ccc(Cl)cc21', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1Cc2c([14*])ncn2-c2ccc(Cl)cc21', ['6', '14']]] |
O=C1c2n[nH]c(-c3ccccc3O)c2C(c2ccc(F)cc2)N1CC1CCCO1 | {
"ESOL (logS)": -7.1399196000000025,
"LogP": 3.6456000000000026,
"Molecular Weight": 393.41800000000023,
"QED": 0.7093568220597656
} | C22H20FN3O3 | ['[10*]N1C(=O)c2n[nH]c([14*])c2C1c1ccc(F)cc1', '[16*]c1ccccc1O', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[8*]C[8*]', '[10*]N1C(=O)c2n[nH]c([14*])c2C1c1ccc(F)cc1', ['8', '10']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[10*]N1C(=O)c2n[nH]c([14*])c2C1c1ccc(F)cc1', '[16*]c1ccccc1O', ['14', '16']]] |
O=C(COCc1cc(-c2ccc(F)cc2)on1)N1CCCCCC1 | {
"ESOL (logS)": -7.478662000000003,
"LogP": 3.3999000000000024,
"Molecular Weight": 332.3750000000002,
"QED": 0.8419370911437021
} | C18H21FN2O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccc(F)cc1', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1csc(C(N)c2ccc(Cl)cc2F)n1 | {
"ESOL (logS)": -4.721780200000001,
"LogP": 3.2921200000000015,
"Molecular Weight": 256.733,
"QED": 0.8955439154107185
} | C11H10ClFN2S | ['[14*]c1nc(C)cs1', '[8*]C([8*])N', '[16*]c1ccc(Cl)cc1F'] | [['[8*]C([8*])N', '[14*]c1nc(C)cs1', ['8', '14']], ['[8*]C([8*])N', '[16*]c1ccc(Cl)cc1F', ['8', '16']]] |
CCCCC(=O)CC(=O)N[C@H]1CCOC1=O | {
"ESOL (logS)": -5.716536999999999,
"LogP": 0.5674999999999999,
"Molecular Weight": 227.25999999999996,
"QED": 0.5315114381283225
} | C11H17NO4 | ['[1*]C(=O)CC(=O)CCCC', '[5*]N[5*]', '[15*][C@H]1CCOC1=O'] | [['[1*]C(=O)CC(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CCOC1=O', ['5', '15']]] |
NS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)nc1 | {
"ESOL (logS)": -3.867672999999999,
"LogP": 0.5618000000000001,
"Molecular Weight": 298.34499999999997,
"QED": 0.890596682725325
} | C11H10N2O4S2 | ['NS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)nc1'] | [] |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](O)c3ccccc3)C(C)=C1C2(C)C | {
"ESOL (logS)": -10.6746628,
"LogP": 2.298,
"Molecular Weight": 750.7940000000002,
"QED": 0.17334173917377893
} | C40H46O14 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(=O)[C@H](O)[C@H]([8*])O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](O)[C@H]([8*])O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2O', ['3', '... |
Cc1ccc(C(=O)COC(=O)CNC(=O)COc2ccccc2C)cc1C | {
"ESOL (logS)": -9.2501502,
"LogP": 2.53296,
"Molecular Weight": 369.4170000000001,
"QED": 0.5711739838450095
} | C21H23NO5 | ['[16*]c1ccc(C)c(C)c1', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', ... |
COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCF)cc3)nn2)CC1 | {
"ESOL (logS)": -9.705414200000002,
"LogP": 2.9464000000000015,
"Molecular Weight": 411.48100000000017,
"QED": 0.5681796118536507
} | C22H26FN5O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCF'] | [['[3*]O[3*]', '[4*]CCF', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '... |
Cc1ccc(C(=O)N2CCC(Oc3ccccc3)CC2)c(C)c1 | {
"ESOL (logS)": -6.358171000000002,
"LogP": 3.987040000000003,
"Molecular Weight": 309.4090000000001,
"QED": 0.8578225892584053
} | C20H23NO2 | ['[16*]c1ccc(C)cc1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', ['6', '16']]] |
COc1cc2c(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3[nH]c2cc1Cl | {
"ESOL (logS)": -8.973413,
"LogP": 6.034200000000003,
"Molecular Weight": 435.7850000000001,
"QED": 0.39725014291382854
} | C21H13ClF3NO4 | ['[3*]OC', '[16*]c1ccc2c(=O)c3cc([16*])c(Cl)cc3[nH]c2c1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]OC', '[16*]c1ccc2c(=O)c3cc([16*])c(Cl)cc3[nH]c2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(=O)c3cc([16*])c(Cl)cc3[nH]c2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
COc1c2c(c(OC)c3ccccc13)[C@@H]1[C@H](CO2)c2ccccc2N1S(=O)(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -9.015698000000004,
"LogP": 5.591620000000004,
"Molecular Weight": 487.57700000000017,
"QED": 0.3754047774488489
} | C28H25NO5S | ['[3*]OC', '[5*]N1c2ccccc2[C@H]2COc3c(c([16*])c4ccccc4c3[16*])[C@H]21', '[3*]OC', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[3*]OC', '[5*]N1c2ccccc2[C@H]2COc3c(c([16*])c4ccccc4c3[16*])[C@H]21', ['3', '16']], ['[3*]OC', '[5*]N1c2ccccc2[C@H]2COc3c(c([16*])c4ccccc4c3[16*])[C@H]21', ['3', '16']], ['[5*]N1c2ccccc2[C@H]2COc3c(c([16*])c4ccccc4c3[16*])[C@H]21', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']]] |
CC(=O)N1CCN(C(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)CC1 | {
"ESOL (logS)": -7.388112000000004,
"LogP": 4.168800000000004,
"Molecular Weight": 499.6400000000003,
"QED": 0.4246077539440998
} | C28H29N5O2S | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[5*]N1CCc2sc([14*])cc2C1', '[16*]c1cccc([16*])c1', '[14*]c1nc2ccccc2n1C'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCc2sc([14*])cc2C1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCc2sc([14*])cc2C1', ['6', '14']], ['[14*]c1nc2ccccc2n1C', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1ccc(CCn2cnc3c(cnn3-c3ccccc3)c2=O)cc1 | {
"ESOL (logS)": -7.076723000000001,
"LogP": 2.833500000000001,
"Molecular Weight": 346.3900000000001,
"QED": 0.5574221300191853
} | C20H18N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[9*]n1cnc2c(cnn2[9*])c1=O', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC[8*]', '[9*]n1cnc2c(cnn2[9*])c1=O', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnc2c(cnn2[9*])c1=O', '[16*]c1ccccc1', ['9', '16']]] |
CCCCCCCCCCCCCCC | {
"ESOL (logS)": -13.878435200000002,
"LogP": 6.097500000000006,
"Molecular Weight": 212.42099999999994,
"QED": 0.3429502160022288
} | C15H32 | ['CCCCCCCCCCCCCCC'] | [] |
CNC(=O)c1cnc(/C=C/c2cc(OC)c(O)c(OC)c2)s1 | {
"ESOL (logS)": -6.5077110000000005,
"LogP": 2.3959,
"Molecular Weight": 320.37,
"QED": 0.8839734142292939
} | C15H16N2O4S | ['[5*]NC', '[1*]C([6*])=O', '[7*]=Cc1ncc([14*])s1', '[7*]=Cc1cc([16*])c(O)c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OC', '[7*]=Cc1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[7*]=Cc1ncc([14*])s1', ['6', '14']], ['[7*]=Cc1ncc([14*])s1', '[7*]=Cc1cc([16*])c(O)c([16*])c1', ['7', '7']]] |
CCC(C)NC(=O)c1cc(NC(=O)Cc2ccccc2)n(C)n1 | {
"ESOL (logS)": -7.174859799999999,
"LogP": 2.1296,
"Molecular Weight": 314.389,
"QED": 0.8573628647339137
} | C17H22N4O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(N[C@H]1CCOc2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 | {
"ESOL (logS)": -6.333990400000001,
"LogP": 2.1002,
"Molecular Weight": 420.4620000000003,
"QED": 0.8189752933930259
} | C20H21FN2O5S | ['[1*]C([6*])=O', '[5*]N[C@H]1CCOc2ccccc21', '[12*]S(=O)(=O)c1cc([16*])ccc1F', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[C@H]1CCOc2ccccc21', ['1', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1F', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1F', ['6', '16']]] |
O=C(CCC(=O)c1ccccc1)Nc1ccc(C(=O)NC2CC2)cc1 | {
"ESOL (logS)": -8.779276200000002,
"LogP": 3.1804000000000014,
"Molecular Weight": 336.3910000000001,
"QED": 0.7626299947564336
} | C20H20N2O3 | ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=[N+]([O-])c1cn(CCC(O)c2ccccc2)cn1 | {
"ESOL (logS)": -5.8834248,
"LogP": 1.9149999999999998,
"Molecular Weight": 247.25400000000005,
"QED": 0.646029028874591
} | C12H13N3O3 | ['[9*]n1cnc([N+](=O)[O-])c1', '[8*]CCC([8*])O', '[16*]c1ccccc1'] | [['[8*]CCC([8*])O', '[9*]n1cnc([N+](=O)[O-])c1', ['8', '9']], ['[8*]CCC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
C=C(C)CN(C)C(=O)Nc1ccc(OCc2cccnc2)cc1 | {
"ESOL (logS)": -8.277839000000002,
"LogP": 3.700400000000003,
"Molecular Weight": 311.385,
"QED": 0.8276119687530238
} | C18H21N3O2 | ['[4*]CC(=C)C', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(=C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '1... |
CC(C)Sc1ccc(CC(=O)N2CCC(O)CC2)cc1 | {
"ESOL (logS)": -6.0644054,
"LogP": 2.7129000000000003,
"Molecular Weight": 293.43199999999996,
"QED": 0.8678232351591865
} | C16H23NO2S | ['[4*]C(C)C', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N1CCC(O)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(O)CC1', ['1', '5']], ['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
NC[C@@H]1[C@H]2CN3C(=O)c4cccn4[C@@H]4NC(N)=N[C@@]43[C@@H]2[C@]2(N=C(N)N[C@H]2O)[C@H]1Cl | {
"ESOL (logS)": -0.5356684000000029,
"LogP": -2.5262999999999973,
"Molecular Weight": 419.8770000000002,
"QED": 0.2721992027763552
} | C17H22ClN9O2 | ['[8*]CN', '[15*][C@@H]1[C@H]2CN3C(=O)c4cccn4[C@@H]4NC(N)=N[C@@]43[C@@H]2[C@]2(N=C(N)N[C@H]2O)[C@H]1Cl'] | [['[8*]CN', '[15*][C@@H]1[C@H]2CN3C(=O)c4cccn4[C@@H]4NC(N)=N[C@@]43[C@@H]2[C@]2(N=C(N)N[C@H]2O)[C@H]1Cl', ['8', '15']]] |
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