smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cc(NC(=O)c2ccc(OC(F)(F)F)cc2)no1 | {
"ESOL (logS)": -5.4788654,
"LogP": 3.1339200000000007,
"Molecular Weight": 286.209,
"QED": 0.9410409213371709
} | C12H9F3N2O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
C=C(CO)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC | {
"ESOL (logS)": -11.506396400000007,
"LogP": 6.061800000000007,
"Molecular Weight": 504.7520000000004,
"QED": 0.32543614682048916
} | C31H52O5 | ['[15*][C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]([15*])(C)[C@H](C(=C)CO)CC[C@]12C', '[13*][C@@H]1CC[C@]([13*])(C)O1', '[8*]C(C)(C)O', '[1*]C(=O)CC[8*]', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[3*]OC', ['1', '3']], ['[8*]C(C)(C)O', '[13*][C@@H]1CC[C@]([13*])(C)O1', ['8', '13']], ['[1*]C(=O)CC[8*]', '[15*][C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]([15*])(C)[C@H](C(=C)CO)CC[C@]12C', ['8', '15']], ['[13*][C@@H]1CC[C@]([13*])(C)O1', '[15*][C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]([15*])(C)[C@H](C(=C)C... |
O=c1oc2ccccc2c(O)c1/C=C/n1cnc2c(N3CCCCC3)ncnc21 | {
"ESOL (logS)": -5.931968000000003,
"LogP": 3.256500000000001,
"Molecular Weight": 389.41500000000025,
"QED": 0.5371958435216515
} | C21H19N5O3 | ['[14*]c1ncnc2c1ncn2/C=C/c1c(O)c2ccccc2oc1=O', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[14*]c1ncnc2c1ncn2/C=C/c1c(O)c2ccccc2oc1=O', ['5', '14']]] |
c1cc2c(cc1OCc1nnc(C3CC3)o1)OCO2 | {
"ESOL (logS)": -5.4380048,
"LogP": 2.2546999999999997,
"Molecular Weight": 260.24899999999997,
"QED": 0.839550885409164
} | C13H12N2O4 | ['[16*]c1ccc2c(c1)OCO2', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[15*]C1CC1', ['14', '15']]] |
CCOCc1cccc(CNC(=O)N2CCC(C(N)=O)CC2)c1 | {
"ESOL (logS)": -6.957210999999999,
"LogP": 1.6299999999999997,
"Molecular Weight": 319.4050000000001,
"QED": 0.835544075099615
} | C17H25N3O3 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ... |
O=c1c2ccccc2[nH]c2cc(OCC3CO3)cc(O)c12 | {
"ESOL (logS)": -4.783989599999999,
"LogP": 2.1645,
"Molecular Weight": 283.28299999999996,
"QED": 0.5703523294130446
} | C16H13NO4 | ['[16*]c1cc(O)c2c(=O)c3ccccc3[nH]c2c1', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CO1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(O)c2c(=O)c3ccccc3[nH]c2c1', ['3', '16']], ['[4*]C[8*]', '[13*]C1CO1', ['8', '13']]] |
CN(C)C(C(=O)NCc1cc(-c2ccccc2)no1)c1ccccc1 | {
"ESOL (logS)": -8.083764400000002,
"LogP": 3.2607000000000017,
"Molecular Weight": 335.4070000000001,
"QED": 0.7510632436119318
} | C20H21N3O2 | ['[5*]N(C)C', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
CC1(C)OC(=O)CC1C(=O)Nc1ccc(C(N)=O)cc1 | {
"ESOL (logS)": -4.0484013999999995,
"LogP": 1.0656999999999999,
"Molecular Weight": 276.292,
"QED": 0.8064392907861967
} | C14H16N2O4 | ['[15*]C1CC(=O)OC1(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC(=O)OC1(C)C', ['6', '15']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc2ccccc2c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)ccc2n1 | {
"ESOL (logS)": -12.287159400000004,
"LogP": 6.796100000000006,
"Molecular Weight": 545.4220000000001,
"QED": 0.2350401028066871
} | C30H22Cl2N2O4 | ['[3*]OC', '[16*]c1ccc2ccccc2c1[16*]', '[14*]c1ccc2cc([16*])ccc2n1', '[4*]C(C[8*])C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[4*]C(C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', ['6', '16']], ['[4*]C(C[8*])C(=O)O', '[14*]c1ccc2cc([16*])ccc2n1', ['8', '16']], ['[14*]c1ccc2cc([16*])ccc2n1', '[16*]c1ccc2ccccc2c1... |
N#Cc1cccc(C(=O)N(Cc2cccs2)C2CC2)c1 | {
"ESOL (logS)": -6.510167000000001,
"LogP": 3.4245800000000024,
"Molecular Weight": 282.368,
"QED": 0.862049976345713
} | C16H14N2OS | ['[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
NC(=O)c1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccc([N+](=O)[O-])cc3)c2)cc1 | {
"ESOL (logS)": -9.837632800000005,
"LogP": 5.852200000000005,
"Molecular Weight": 474.31400000000014,
"QED": 0.2896868514044641
} | C24H16BrN3O3 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[14*]c1cc([16*])cc([14*])n1', '[16*]c1ccc(Br)cc1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cc([16*])cc([14*])n1', '[16*]c1ccc(Br)cc1', ['14', '16']], ['[14*]c1cc([16*])cc([14*])n1', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[14*]c1cc([16*])cc([14*])n1', ['16', '16']]] |
N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.736725,
"LogP": 3.5369800000000007,
"Molecular Weight": 276.198,
"QED": 0.6342543442503695
} | C13H6F2N2O3 | ['[16*]c1ccc([N+](=O)[O-])cc1C#N', '[3*]O[3*]', '[16*]c1ccc(F)c(F)c1'] | [['[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1C#N', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)c(F)c1', ['3', '16']]] |
CC(CO)NC(=O)C(NC(=O)c1ccccc1Cl)C(C)C | {
"ESOL (logS)": -6.825923400000001,
"LogP": 1.5914000000000008,
"Molecular Weight": 312.797,
"QED": 0.7461968154886526
} | C15H21ClN2O3 | ['[4*]C(C)CO', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
COc1ccc(-c2cn(Cc3nc4cccc(C)c4c(=O)n3-c3ccccc3C)nn2)c(C)c1 | {
"ESOL (logS)": -8.792092800000002,
"LogP": 4.626360000000004,
"Molecular Weight": 451.5300000000002,
"QED": 0.38960502049401624
} | C27H25N5O2 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[9*]n1c([14*])nc2cccc(C)c2c1=O', '[16*]c1ccccc1C'] | [['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cccc(C)c2c1=O', ['8', '14']], ['[9*]n1c([14*])nc2cccc(C)c2c1=O', '[16*]c1ccccc1C', ['9', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])c(C)c1', ['14', '16']]] |
CC(C)N(Cc1ccccc1)C(=O)c1ccc2c(n1)NC(=O)CC2 | {
"ESOL (logS)": -6.441828200000002,
"LogP": 3.017100000000001,
"Molecular Weight": 323.3960000000001,
"QED": 0.940559539498623
} | C19H21N3O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[14*]c1ccc2c(n1)NC(=O)CC2'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2c(n1)NC(=O)CC2', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2C3=O)[C@H](O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -4.303326000000002,
"LogP": -2.0394,
"Molecular Weight": 564.5400000000003,
"QED": 0.1909840581864565
} | C27H32O13 | ['[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1O[C@@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc([16*])cc32)[C@H](O)[C@@H](O)[C@@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', ['3', '13']], ['[8*]CO', '[13*][C@H]1O[C@@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc([16*])cc32)[C@H](O)[C@@H](O)[C@@H]1O', ['8', '13']], ['[4*]C[8*]', '[13*][C@H]1O[C@@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc([16*])cc32)[C@H](O)... |
COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cc(C)ccc4O)c3n2)cc1OC | {
"ESOL (logS)": -8.835153200000004,
"LogP": 4.698620000000004,
"Molecular Weight": 472.4230000000002,
"QED": 0.4089218989222312
} | C23H19F3N4O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([14*])n2ncc([16*])c2n1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(C)ccc1O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n2ncc([16*])c2n1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n2ncc([16*])... |
CCn1ncc(Cl)c1CN(C)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -6.719195,
"LogP": 2.3771000000000004,
"Molecular Weight": 313.81,
"QED": 0.8513106480334899
} | C13H16ClN3O2S | ['[8*]CC', '[9*]n1ncc(Cl)c1[14*]', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[8*]CC', '[9*]n1ncc(Cl)c1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ncc(Cl)c1[14*]', ['8', '14']]] |
CC[NH+]1CCC[C@H]1CN(C)c1nc(C2CC2)c(CO)s1 | {
"ESOL (logS)": -6.362257999999999,
"LogP": 1.0162,
"Molecular Weight": 296.46,
"QED": 0.8232619831375156
} | C15H26N3OS+ | ['[4*]CC', '[5*][NH+]1CCC[C@H]1[13*]', '[4*]C[8*]', '[5*]N([5*])C', '[14*]c1nc([14*])c([14*])s1', '[15*]C1CC1', '[8*]CO'] | [['[4*]CC', '[5*][NH+]1CCC[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[4*]C[8*]', '[5*][NH+]1CCC[C@H]1[13*]', ['8', '13']], ['[8*]CO', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[14*]c1nc([14*])c([14*])s1', '[15*]C1CC1', ['14', ... |
CCn1cc(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)cn1 | {
"ESOL (logS)": -7.363937800000001,
"LogP": 3.4076000000000013,
"Molecular Weight": 334.379,
"QED": 0.750588056743734
} | C19H18N4O2 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([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*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16... |
CC(=O)Nc1cccc(NC(=O)c2ccc(N(C)C)cc2)c1 | {
"ESOL (logS)": -6.1804986,
"LogP": 2.963300000000001,
"Molecular Weight": 297.35799999999995,
"QED": 0.9117646376378918
} | C17H19N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CN(C)c1ccc(C(=O)NCCN2CCOCC2)cc1 | {
"ESOL (logS)": -5.4428795999999995,
"LogP": 0.8146,
"Molecular Weight": 277.3679999999999,
"QED": 0.8651049496724805
} | C15H23N3O2 | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cn1c(SCc2cccnc2)nc2cccnc21 | {
"ESOL (logS)": -4.9922988,
"LogP": 2.6556000000000006,
"Molecular Weight": 256.33400000000006,
"QED": 0.6756969412517608
} | C13H12N4S | ['[14*]c1nc2cccnc2n1C', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc2cccnc2n1C', ['11', '14']]] |
CC1=C(C(=O)N2CCOCC2)CC(CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)N1CCC1=CCCCC1 | {
"ESOL (logS)": -12.862540800000003,
"LogP": 5.154100000000005,
"Molecular Weight": 555.719,
"QED": 0.4341183239063481
} | C34H41N3O4 | ['[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', '[5*]N1CCOCC1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[8*]CCC1=CCCCC1'] | [['[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CCC1=CCCCC1', '[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', ['8', '10']], ['[1*]C(=O)C[8*]', '[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', ['8', '15']], ['... |
Nc1ccn(C2C=CC(COP(=O)(O)c3ccccc3)O2)c(=O)n1 | {
"ESOL (logS)": -5.6197126,
"LogP": 0.8065999999999995,
"Molecular Weight": 349.283,
"QED": 0.605755028363669
} | C15H16N3O5P | ['[9*]n1ccc(N)nc1=O', '[13*]C1C=CC([13*])O1', '[4*]C[8*]', '[3*]OP(=O)(O)c1ccccc1'] | [['[3*]OP(=O)(O)c1ccccc1', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*]C1C=CC([13*])O1', ['8', '13']], ['[9*]n1ccc(N)nc1=O', '[13*]C1C=CC([13*])O1', ['9', '13']]] |
COc1cccc(C(=O)NCC(=O)N2Cc3cncnc3C2)c1 | {
"ESOL (logS)": -4.817601799999999,
"LogP": 0.7573999999999992,
"Molecular Weight": 312.329,
"QED": 0.9006833713685507
} | C16H16N4O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1Cc2cncnc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1Cc2cncnc2C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
c1cnc(N2CCOC3CN(Cc4csnn4)CC32)cn1 | {
"ESOL (logS)": -3.6823007999999993,
"LogP": 0.4176999999999995,
"Molecular Weight": 304.379,
"QED": 0.8136940355708001
} | C13H16N6OS | ['[14*]c1cnccn1', '[5*]N1CC2OCCN([5*])C2C1', '[4*]C[8*]', '[14*]c1csnn1'] | [['[4*]C[8*]', '[5*]N1CC2OCCN([5*])C2C1', ['4', '5']], ['[5*]N1CC2OCCN([5*])C2C1', '[14*]c1cnccn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1csnn1', ['8', '14']]] |
O=c1c(Cc2ccc(-c3ccccc3)cc2)c(CCCc2ccc(O)cc2)oc2cc(O)ccc12 | {
"ESOL (logS)": -11.673278000000003,
"LogP": 6.637300000000006,
"Molecular Weight": 462.5450000000002,
"QED": 0.2845064851471931
} | C31H26O4 | ['[14*]c1oc2cc(O)ccc2c(=O)c1[16*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[8*]CCC[8*]', '[16*]c1ccc(O)cc1'] | [['[8*]CCC[8*]', '[14*]c1oc2cc(O)ccc2c(=O)c1[16*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1oc2cc(O)ccc2c(=O)c1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CCC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
[NH3+]Cc1nnc(SC[C@@H]2Cc3ccccc3S2)n1C1CC1 | {
"ESOL (logS)": -6.488089800000001,
"LogP": 2.1639999999999997,
"Molecular Weight": 319.4790000000001,
"QED": 0.8581789488224024
} | C15H19N4S2+ | ['[8*]C[NH3+]', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[13*][C@@H]1Cc2ccccc2S1', '[15*]C1CC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*][C@@H]1Cc2ccccc2S1', ['8', '13']], ['[8*]C[NH3+]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
NC(=O)c1cc(Cl)ccc1NCc1ccccc1N | {
"ESOL (logS)": -5.7724978,
"LogP": 2.6331999999999995,
"Molecular Weight": 275.73900000000003,
"QED": 0.7504350500220911
} | C14H14ClN3O | ['[6*]C(N)=O', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1N'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1N', ['8', '16']]] |
CCn1ncc2c1NC(=O)CC2c1cnc(COC)nc1 | {
"ESOL (logS)": -4.946907599999999,
"LogP": 1.3135,
"Molecular Weight": 287.323,
"QED": 0.9165941198011064
} | C14H17N5O2 | ['[8*]CC', '[9*]n1ncc2c1NC(=O)CC2c1cnc([14*])nc1', '[4*]C[8*]', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[8*]CC', '[9*]n1ncc2c1NC(=O)CC2c1cnc([14*])nc1', ['8', '9']], ['[4*]C[8*]', '[9*]n1ncc2c1NC(=O)CC2c1cnc([14*])nc1', ['8', '14']]] |
COc1n[nH]c(-c2ccccc2)c1Br | {
"ESOL (logS)": -4.4853278,
"LogP": 2.847800000000001,
"Molecular Weight": 253.099,
"QED": 0.8930493595341722
} | C10H9BrN2O | ['[3*]OC', '[14*]c1n[nH]c([14*])c1Br', '[16*]c1ccccc1'] | [['[3*]OC', '[14*]c1n[nH]c([14*])c1Br', ['3', '14']], ['[14*]c1n[nH]c([14*])c1Br', '[16*]c1ccccc1', ['14', '16']]] |
O=C(COc1ccc(Cl)cc1)NCCCc1nnc2ccccn12 | {
"ESOL (logS)": -8.343387400000001,
"LogP": 2.5105000000000004,
"Molecular Weight": 344.802,
"QED": 0.6686047268460242
} | C17H17ClN4O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
CCCCCn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1 | {
"ESOL (logS)": -6.5777776,
"LogP": 0.07369999999999993,
"Molecular Weight": 403.4430000000001,
"QED": 0.4007237507064015
} | C18H25N7O4 | ['[8*]CCCCC', '[9*]n1cc([16*])cn1', '[9*]n1cnc2c(N)nc([14*])nc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CCCCC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)nc([14*])nc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']], ['[9*]n1cnc2c(N)nc([14*])nc21', '[9*]n1cc([16*])cn1', ['14', '16']]] |
CN(C)CC(NC(NCS)C(=O)NCCNc1ccc(NCCNC(=O)C(NCS)NC(CN(C)C)OCCl)c2c1C(=O)c1c(O)ccc(O)c1C2=O)OCCl | {
"ESOL (logS)": -22.403084400000004,
"LogP": -0.08419999999999195,
"Molecular Weight": 863.8919999999999,
"QED": 0.0166578911443052
} | C34H52Cl2N10O8S2 | ['[5*]N(C)C', '[4*]CC([4*])[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])[4*]', '[5*]NCS', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c2c1C(=O)c1c(O)ccc(O)c1C2=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])[4*]', '[5*]NCS', '[5*]N[5*]', '[4*]CC([4*])[4*]', '[5*]N(C)C', '[3*]OCCl', '[3*]OCCl'] | [['[1*]C(=O)C([4*])[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OCCl', '[4*]CC([4*])[4*]', ['3', '4']], ['[3*]OCCl', '[4*]CC([4*])[4*]', ['3', '4']], ['[4*]CC([4*])[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC([4*])[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[4*]', '[5*]N... |
CN(CCc1ccccc1)C(=O)Nc1cnn(-c2ccccc2F)c1 | {
"ESOL (logS)": -7.716207200000001,
"LogP": 3.717800000000002,
"Molecular Weight": 338.386,
"QED": 0.7707427033722104
} | C19H19FN4O | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1F', ['9', '16']]] |
O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -7.115734800000001,
"LogP": 3.6102000000000025,
"Molecular Weight": 371.82400000000007,
"QED": 0.46751658953322983
} | C19H18ClN3O3 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1[N+](=O)[O-]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1[N+](=O)[O-]', ['7', '7']]] |
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)CC1 | {
"ESOL (logS)": -8.555876200000004,
"LogP": 2.8817000000000013,
"Molecular Weight": 492.6460000000004,
"QED": 0.6360025887016197
} | C23H36N6O4S | ['[5*]N([5*])C', '[14*]c1ncnc2[nH]ccc12', '[15*][C@H]1CC[C@H]([15*])CC1', '[8*]CS([12*])(=O)=O', '[5*]N1CC[C@H]([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1CC[C@H]([15*])C1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[14*]c1ncnc2[nH]ccc12', ['5', '14']], ['[5*]N([5*])C', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[5*... |
COc1cccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c1 | {
"ESOL (logS)": -11.546323200000003,
"LogP": 3.2200000000000015,
"Molecular Weight": 452.53600000000023,
"QED": 0.4919665675927615
} | C23H24N4O4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs... |
Cn1ncc(-c2nc3c([nH]2)c(C2CC2)nn3C)c1-c1ccccc1 | {
"ESOL (logS)": -5.679999800000001,
"LogP": 3.2413000000000016,
"Molecular Weight": 318.384,
"QED": 0.6304891840214236
} | C18H18N6 | ['[14*]c1c([16*])cnn1C', '[14*]c1nc2c([nH]1)c([14*])nn2C', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[14*]c1nc2c([nH]1)c([14*])nn2C', '[15*]C1CC1', ['14', '15']], ['[14*]c1nc2c([nH]1)c([14*])nn2C', '[14*]c1c([16*])cnn1C', ['14', '16']], ['[14*]c1c([16*])cnn1C', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)Sc1nnc(CCC(N)=O)n1Cc1ccco1 | {
"ESOL (logS)": -7.54097,
"LogP": 1.8377999999999999,
"Molecular Weight": 294.38,
"QED": 0.7872552694628293
} | C13H18N4O2S | ['[4*]C(C)C', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[8*]CCC(N)=O', '[8*]C[8*]', '[14*]c1ccco1'] | [['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]CCC(N)=O', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
CC(c1cccnc1)N(C(=O)CN1CCCCCC1=O)C1CC1 | {
"ESOL (logS)": -6.895391400000001,
"LogP": 2.536200000000001,
"Molecular Weight": 315.41700000000003,
"QED": 0.8388263974867727
} | C18H25N3O2 | ['[4*]C([8*])C', '[16*]c1cccnc1', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[10*]N1CCCCCC1=O', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[10*]N1CCCCCC1=O', ['8', '10']], ['[4*]C([8*])C', '[16*]c1cccnc1', ['8', '16']]] |
S=c1[nH]nc(-c2cccc(Cl)c2)n1-c1ccccc1Br | {
"ESOL (logS)": -6.4874179000000005,
"LogP": 5.0127900000000025,
"Molecular Weight": 366.67100000000005,
"QED": 0.6465819361934569
} | C14H9BrClN3S | ['[9*]n1c([14*])n[nH]c1=S', '[16*]c1cccc(Cl)c1', '[16*]c1ccccc1Br'] | [['[9*]n1c([14*])n[nH]c1=S', '[16*]c1ccccc1Br', ['9', '16']], ['[9*]n1c([14*])n[nH]c1=S', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CC(C)OCCn1nnnc1Cc1ccc(Br)cc1 | {
"ESOL (logS)": -7.5106839999999995,
"LogP": 2.4514000000000005,
"Molecular Weight": 325.21000000000004,
"QED": 0.8185876211188604
} | C13H17BrN4O | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1nnnc1[14*]', '[8*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CC(C#N)Sc1ncnc2sc3c(c12)CCC3 | {
"ESOL (logS)": -4.616558400000001,
"LogP": 3.1841800000000013,
"Molecular Weight": 261.375,
"QED": 0.615120911638542
} | C12H11N3S2 | ['[4*]C(C)C#N', '[11*]S[11*]', '[14*]c1ncnc2sc3c(c12)CCC3'] | [['[4*]C(C)C#N', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncnc2sc3c(c12)CCC3', ['11', '14']]] |
Cc1ccc(/C(=N/O)N(C)Cc2cccnc2)c(OCc2ccc(C(C)C)cc2)n1 | {
"ESOL (logS)": -10.127775400000004,
"LogP": 4.755220000000004,
"Molecular Weight": 404.5140000000002,
"QED": 0.2661556748891503
} | C24H28N4O2 | ['[5*]N(C)/C(=N\\O)c1ccc(C)nc1[14*]', '[4*]C[8*]', '[16*]c1cccnc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N(C)/C(=N\\O)c1ccc(C)nc1[14*]', ['3', '14']], ['[4*]C[8*]', '[5*]N(C)/C(=N\\O)c1ccc(C)nc1[14*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(CNC(=O)Cn1ccc2ccccc21)c1cccs1 | {
"ESOL (logS)": -7.4084492000000015,
"LogP": 3.622700000000002,
"Molecular Weight": 298.411,
"QED": 0.7666684248479626
} | C17H18N2OS | ['[4*]CC([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc2ccccc21', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccccc21', ['8', '9']], ['[4*]CC([8*])C', '[14*]c1cccs1', ['8', '14']]] |
O=C(NCc1ccc(CC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1 | {
"ESOL (logS)": -10.240188800000002,
"LogP": 4.242400000000003,
"Molecular Weight": 453.46400000000017,
"QED": 0.5821734422175274
} | C25H22F3N3O2 | ['[1*]C(=O)C1c2ccccc2C(=O)N1[10*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]CC(F)(F)F', '[8*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C1c2ccccc2C(=O)N1[10*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC[8*]', '[1*]C(=O)C1c2ccccc2C(=O)N1[10*]', ['8', '10']], ['[8*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cc(Br)cc(Br)c3O)n2)cc1 | {
"ESOL (logS)": -9.433354200000004,
"LogP": 5.3949000000000025,
"Molecular Weight": 498.15600000000006,
"QED": 0.27913654288205875
} | C16H10Br2N4O3S | ['[16*]c1ccc([N+](=O)[O-])cc1', '[14*]c1csc(N/N=C/c2cc(Br)cc(Br)c2O)n1'] | [['[14*]c1csc(N/N=C/c2cc(Br)cc(Br)c2O)n1', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(O)/C5=C\C=N\OCCCNC(=O)/C=C/c1ccc([10B](O)O)cc1)c(C)c4CCC(=O)N(CC(=O)[O-])CC(=O)[O-])C(CCC(=O)N(CC(=O)[O-])CC(=O)[O-])=C3C.[Na+].[Na+].[Na+].[Na+] | {
"ESOL (logS)": -14.428779409400008,
"LogP": -13.916059999999975,
"Molecular Weight": 1158.0479369999994,
"QED": 0.012473331500308651
} | C54H55BN8Na4O15 | ['[1*]C(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c([16*])c5C)C(=[7*])C4(C)O)c(C=C)c3C', '[3*]O/N=C/C=[7*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([10B](O)O)cc1', '[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', '[4*]CC(=O)[O-]', '[4*]CC(=O)[O-]', '[5*]N([5*])[5*]', '[4*]CC(=O)[O-]', '[4*]CC(=O)[O-]', '[Na... | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c([16*])c5C)C(=[7*])C4(C)O)c(C=C)c3C', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O/N=C/C=[7*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C... |
COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC | {
"ESOL (logS)": -9.267105400000002,
"LogP": -0.41959999999999864,
"Molecular Weight": 550.5570000000002,
"QED": 0.24225232185726278
} | C27H34O12 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C[8*]', '[15*][C@H]1COC(=O)[C@@]1([15*])O', '[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CO', ... |
Nc1cccc(CCC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1 | {
"ESOL (logS)": -7.239965600000002,
"LogP": 3.076100000000002,
"Molecular Weight": 337.4230000000002,
"QED": 0.8234157941714618
} | C20H23N3O2 | ['[16*]c1cccc(N)c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc(N)c1', ['8', '16']]] |
CC(C)CS(=O)(=O)NCC1(O)CCc2ccccc2C1 | {
"ESOL (logS)": -5.987538,
"LogP": 1.4817999999999996,
"Molecular Weight": 297.42,
"QED": 0.8649533887946843
} | C15H23NO3S | ['[12*]S(=O)(=O)CC(C)C', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCc2ccccc2C1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC(C)C', ['5', '12']], ['[4*]C[8*]', '[15*]C1(O)CCc2ccccc2C1', ['8', '15']]] |
Cc1nc(NCc2ccc(C(N)=O)cc2)c2c3c(sc2n1)CCC3 | {
"ESOL (logS)": -6.451937800000001,
"LogP": 3.1994200000000017,
"Molecular Weight": 338.4360000000001,
"QED": 0.7653077359739858
} | C18H18N4OS | ['[14*]c1nc(C)nc2sc3c(c12)CCC3', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)nc2sc3c(c12)CCC3', ['5', '14']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C1CCCN1C1CCCN(Cc2cc(=O)c3cc(F)ccc3[nH]2)C1 | {
"ESOL (logS)": -5.3451124000000005,
"LogP": 2.2540000000000004,
"Molecular Weight": 343.40200000000004,
"QED": 0.9299821084446782
} | C19H22FN3O2 | ['[10*]N1CCCC1=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[14*]c1cc(=O)c2cc(F)ccc2[nH]1'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)c2cc(F)ccc2[nH]1', ['8', '14']], ['[10*]N1CCCC1=O', '[5*]N1CCCC([15*])C1', ['10', '15']]] |
O=C(Nc1ccccc1)Nc1ccc(C(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1 | {
"ESOL (logS)": -7.8704562000000005,
"LogP": 4.179300000000001,
"Molecular Weight": 478.3060000000001,
"QED": 0.422417679011286
} | C22H16BrN5O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)N/N=C1\\C(=O)Nc2ccc(Br)cc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)N/N=C1\\C(=O)Nc2ccc(Br)cc21', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(NC1COc2ccccc2C1)c1scnc1C1CC1 | {
"ESOL (logS)": -5.327394600000002,
"LogP": 2.7540000000000013,
"Molecular Weight": 300.3830000000001,
"QED": 0.9480125554878487
} | C16H16N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1COc2ccccc2C1', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1COc2ccccc2C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
Cl.NC1=NC(c2ccc(C(F)(F)F)cc2)NC(NCCCOc2ccc(Cl)cc2)=N1 | {
"ESOL (logS)": -9.142712600000003,
"LogP": 4.111800000000002,
"Molecular Weight": 462.30300000000017,
"QED": 0.5646667003598097
} | C19H20Cl2F3N5O | ['Cl', '[5*]NC1=NC(N)=NC([13*])N1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]NC1=NC(N)=NC([13*])N1', ['4', '5']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]NC1=NC(N)=NC([13*])N1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COC(=O)c1n[nH]cc1-c1cc(-c2cn(C)nc2C)nc(N)c1C#N | {
"ESOL (logS)": -4.3868196,
"LogP": 1.4210999999999998,
"Molecular Weight": 337.3430000000001,
"QED": 0.6897127143605329
} | C16H15N7O2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[14*]c1cc([16*])c(C#N)c(N)n1', '[16*]c1cn(C)nc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '14']], ['[14*]c1cc([16*])c(C#N)c(N)n1', '[16*]c1cn(C)nc1C', ['14', '16']], ['[14*]c1n[nH]cc1[16*]', '[14*]c1cc([16*])c(C#N)c(N)n1', ['16', '16']]] |
Cc1cc(C)cc(NC(=O)c2cnc(CC(C)C)nc2N)c1 | {
"ESOL (logS)": -6.223675200000001,
"LogP": 3.1264400000000006,
"Molecular Weight": 298.39000000000004,
"QED": 0.9083456871555281
} | C17H22N4O | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[8*]CC(C)C', '[14*]c1ncc([16*])c(N)n1', ['8', '14']]] |
Cl.Nc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1.O | {
"ESOL (logS)": -7.2776192,
"LogP": 1.1946999999999994,
"Molecular Weight": 425.96100000000024,
"QED": 0.4185081092808934
} | C20H32ClN5O3 | ['Cl', '[16*]c1ccc(N)cc1', '[5*]N1CCN([5*])CC1', '[4*]CCCC[8*]', '[10*]N1C(=O)C2CCCN2C1=O', 'O'] | [['[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(N)cc1', ['5', '16']], ['[4*]CCCC[8*]', '[10*]N1C(=O)C2CCCN2C1=O', ['8', '10']]] |
Cc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-] | {
"ESOL (logS)": -6.0395504,
"LogP": 0.26651999999999954,
"Molecular Weight": 416.3940000000002,
"QED": 0.32301471837090556
} | C18H20N6O6 | ['[16*]c1ccc(C)c([N+](=O)[O-])c1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc(C)c([N+](=O)[O-])c1', ['8', '16']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCN(CCO)CC1 | {
"ESOL (logS)": -14.0894408,
"LogP": 2.9433000000000007,
"Molecular Weight": 596.6390000000001,
"QED": 0.1703706209799505
} | C29H34F2N8O4 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc(F)c1F', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N... |
CC(C)COCCCNC(=O)N1C[C@@H](C)c2ccccc21 | {
"ESOL (logS)": -8.0134354,
"LogP": 3.3824000000000023,
"Molecular Weight": 290.40700000000004,
"QED": 0.8160241540507998
} | C17H26N2O2 | ['[4*]CC(C)C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1C[C@@H](C)c2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@@H](C)c2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
CN(C(=O)C[NH+]1Cc2ccccc2C1)[C@H]1CCC[C@H]1S(C)(=O)=O | {
"ESOL (logS)": -4.634079000000001,
"LogP": 0.00920000000000143,
"Molecular Weight": 337.46500000000003,
"QED": 0.8419787955797539
} | C17H25N2O3S+ | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*][NH+]1Cc2ccccc2C1', '[15*][C@H]1CCC[C@H]1S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]1Cc2ccccc2C1', ['4', '5']], ['[5*]N([5*])C', '[15*][C@H]1CCC[C@H]1S(C)(=O)=O', ['5', '15']]] |
Cc1cc(O)c(C[NH+]2C[C@@H]3C[C@@H](Cn4c3cccc4=O)C2)c2c1C(=O)/C(=C/C=C/c1ccccc1)O2 | {
"ESOL (logS)": -7.363006000000004,
"LogP": 3.2369200000000022,
"Molecular Weight": 481.5720000000003,
"QED": 0.5615604575762719
} | C30H29N2O4+ | ['[7*]=C1Oc2c([16*])c(O)cc(C)c2C1=O', '[4*]C[8*]', '[5*][NH+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2', '[7*]=CC=[7*]', '[7*]=Cc1ccccc1'] | [['[4*]C[8*]', '[5*][NH+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2', ['4', '5']], ['[7*]=C1Oc2c([16*])c(O)cc(C)c2C1=O', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[4*]C[8*]', '[7*]=C1Oc2c([16*])c(O)cc(C)c2C1=O', ['8', '16']]] |
CCOC(=O)C1CCCN(C(=O)c2cc(C)ccc2C)C1 | {
"ESOL (logS)": -5.3689312000000005,
"LogP": 2.7187400000000013,
"Molecular Weight": 289.37500000000006,
"QED": 0.8037981031048967
} | C17H23NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1cc(C)ccc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']]] |
COc1cc(C(=O)N(C)C)ccc1OCc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.611207600000002,
"LogP": 3.629400000000002,
"Molecular Weight": 319.788,
"QED": 0.8444392307980256
} | C17H18ClNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[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']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COc1ccc(Cl)cc1-c1n[nH]c(=O)c2cc(S(=O)(=O)Nc3ncns3)ccc12 | {
"ESOL (logS)": -7.499158200000002,
"LogP": 2.9044000000000008,
"Molecular Weight": 449.9010000000001,
"QED": 0.4791137681971352
} | C17H12ClN5O4S2 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[12*]S(=O)(=O)c1ccc2c([14*])n[nH]c(=O)c2c1', '[5*]N[5*]', '[14*]c1ncns1'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c([14*])n[nH]c(=O)c2c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncns1', ['5', '14']], ['[12*]S(=O)(=O)c1ccc2c([14*])n[nH]c(=O)c2c1', '[16*]c1ccc(Cl)cc1[16*]', ['14', '16']]] |
CC1OCCC1NC(=O)N1CCCCC1c1nnc2n1CCCC2 | {
"ESOL (logS)": -4.2691952,
"LogP": 2.0283999999999995,
"Molecular Weight": 333.43600000000015,
"QED": 0.8986957361780603
} | C17H27N5O2 | ['[15*]C1CCOC1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', '[14*]c1nnc2n1CCCC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCOC1C', ['5', '15']], ['[5*]N1CCCCC1[13*]', '[14*]c1nnc2n1CCCC2', ['13', '14']]] |
COc1ccc(S(=O)(=O)N2CCc3cccc(C(=O)Nc4ccc(C(=O)Nc5ccccc5N)cc4)c32)cc1 | {
"ESOL (logS)": -10.646267400000003,
"LogP": 4.533400000000003,
"Molecular Weight": 542.6170000000002,
"QED": 0.29417738524299836
} | C29H26N4O5S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCc2cccc([16*])c21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCc2cccc([16*])c21', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']],... |
CCN(CC)CCNc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)n1 | {
"ESOL (logS)": -15.743783400000002,
"LogP": 7.057700000000005,
"Molecular Weight": 554.1020000000001,
"QED": 0.12918617301725596
} | C30H32ClN9 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([1... |
CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -13.163442800000004,
"LogP": 5.159000000000005,
"Molecular Weight": 625.0440000000001,
"QED": 0.23855616454647804
} | C28H25ClF4N4O4S | ['[4*]CCS(=O)(=O)CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c(F)c1', '[8*]C(F)(F)F', '[4*][C@@H]([8*])C', '[9*]n1c([14*])nc2ncccc2c1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCS(=O)(=O)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[9*]n1c([14*])nc2ncccc2c1=O', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*... |
Nc1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 | {
"ESOL (logS)": -4.5577684000000005,
"LogP": 2.9384000000000006,
"Molecular Weight": 266.222,
"QED": 0.8209739635739688
} | C13H9F3N2O | ['[16*]c1cc(N)ccc1F', '[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', '[16*]c1cc(N)ccc1F', ['6', '16']]] |
CCC(C)C(NC(=O)Cc1cccc2cccnc12)C(N)=O | {
"ESOL (logS)": -6.936023799999999,
"LogP": 1.7934999999999999,
"Molecular Weight": 299.3740000000001,
"QED": 0.8524988424760864
} | C17H21N3O2 | ['[4*]C(C(N)=O)C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc2cccnc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(N)=O)C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
CCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CC | {
"ESOL (logS)": -6.405670600000001,
"LogP": 3.3465000000000016,
"Molecular Weight": 294.73800000000006,
"QED": 0.849544444805928
} | C14H15ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', '[5*]N[5*]', '[1*]C(=O)CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', ['6', '14']]] |
CC(=O)N[C@@H](CSC(=S)NCCCP(=O)(OCC(C)C)OCC(C)C)C(=O)O | {
"ESOL (logS)": -14.331149400000001,
"LogP": 3.1118000000000006,
"Molecular Weight": 456.5670000000003,
"QED": 0.20601686669988745
} | C17H33N2O6PS2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[C@H]([4*])C(=O)O', '[5*]NC(=S)S[11*]', '[3*]OP(=O)(CCC[4*])O[3*]', '[4*]CC(C)C', '[4*]CC(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(CCC[4*])O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]OP(=O)(CCC[4*])O[3*]', '[4*]CC(C)C', ['3', '4']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[3*]OP(=O)(CCC[4*])O[3*]', '[5*]NC(=S)S[11*]', ['4', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]NC(=S)S[11*]', ['4'... |
CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(S(=O)(=O)O)cc4)cc3)[nH]c2n(CCC)c1=O | {
"ESOL (logS)": -14.044364599999998,
"LogP": 2.5129,
"Molecular Weight": 643.7479999999999,
"QED": 0.04792015778985214
} | C28H33N7O7S2 | ['[8*]CCC', '[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCN=C(S)N[5*]', '[16*]c1ccc(S(=O)(=O)O)cc1', '[8*]CCC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCN=C(S)N[5*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCN=C(S)N[5*]', '[16*]c1ccc(S(=O)(=O)O)cc1', ['5', '16']], ['[8*]CCC', '[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', ['8', '9'... |
CC(C)(C)C1CCC(CN2C(=N)N([C@@H](Cc3ccccc3)CN3CCCC3CN3C(=N)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)CC1 | {
"ESOL (logS)": -18.160307800000005,
"LogP": 7.529540000000008,
"Molecular Weight": 702.0480000000001,
"QED": 0.17200370701953735
} | C45H63N7 | ['[8*]C(C)(C)C', '[15*]C1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1C[C@H]([13*])N([5*])C1=N', '[4*]C[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[5*]N1C(=N)NC[C@@H]1[13*]', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1C[C@H]([13*])N([5*])C1=N', ['4', '5']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N1C[C@H]([13*])N([5*])C1=N', ['4', '5']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1C(=N)NC[C@@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]C[8*]', '[5*]N... |
CC(NC(=O)Cn1ccnc1S(C)(=O)=O)c1ccccc1 | {
"ESOL (logS)": -5.7830449999999995,
"LogP": 1.164,
"Molecular Weight": 307.375,
"QED": 0.8986456252349216
} | C14H17N3O3S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccnc1S(C)(=O)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccnc1S(C)(=O)=O', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CN(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO | {
"ESOL (logS)": -9.694260400000001,
"LogP": 2.748100000000001,
"Molecular Weight": 440.4770000000001,
"QED": 0.36550189722978127
} | C22H20N2O6S | ['[4*]CC(=O)NO', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[4*]CC(=O)NO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1', [... |
CCc1nn(CC(=O)NCCCN(Cc2ccccc2)C(C)C)c(=O)c2cc3sccc3n12 | {
"ESOL (logS)": -11.923562600000004,
"LogP": 3.690000000000002,
"Molecular Weight": 465.62300000000016,
"QED": 0.362745504667232
} | C25H31N5O2S | ['[8*]CC', '[9*]n1nc([14*])n2c(cc3sccc32)c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])n2c(cc3sccc32)c1=O', ['8', '9']], ['[8*]CC', '[9*]n1nc([1... |
NC(=O)Nc1ccc(CNC(=O)C2Cc3ccccc3O2)cc1 | {
"ESOL (logS)": -5.4664871999999995,
"LogP": 1.7970999999999995,
"Molecular Weight": 311.341,
"QED": 0.8034042523266111
} | C17H17N3O3 | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1Cc2ccccc2O1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1Cc2ccccc2O1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)O[C@H]1C2=C(C)C(=O)O[C@]2(O)C[C@@]2(C)O[C@@H]2CC[C@H](C)[C@H]2CC[C@](C)(O2)[C@@H]1OC(C)=O | {
"ESOL (logS)": -5.018414400000003,
"LogP": 2.3269,
"Molecular Weight": 466.5270000000003,
"QED": 0.3711725974876082
} | C24H34O9 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])C2=C(C)C(=O)O[C@]2(O)C[C@@]2(C)O[C@@H]2CC[C@H](C)[C@H]2CC[C@]1(C)O2', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])C2=C(C)C(=O)O[C@]2(O)C[C@@]2(C)O[C@@H]2CC[C@H](C)[C@H]2CC[C@]1(C)O2', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])C2=C(C)C(=O)O[C@]2(O)C[C@@]2(C)O[C@@H]2CC[C@H](C)[C@H]2CC[C@]1(C)O2', ['3... |
O=C(Cc1cccnc1)c1cc2cc(Br)ccc2[nH]1 | {
"ESOL (logS)": -6.179058000000001,
"LogP": 3.7508000000000026,
"Molecular Weight": 315.17,
"QED": 0.7482617401337679
} | C15H11BrN2O | ['[6*]C(=O)C[8*]', '[16*]c1cccnc1', '[14*]c1cc2cc(Br)ccc2[nH]1'] | [['[6*]C(=O)C[8*]', '[14*]c1cc2cc(Br)ccc2[nH]1', ['6', '14']], ['[6*]C(=O)C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCCCN1CCOCC1 | {
"ESOL (logS)": -9.582427400000004,
"LogP": 2.901600000000001,
"Molecular Weight": 417.4870000000003,
"QED": 0.5589150957231694
} | C20H23N3O5S | ['[14*]c1nc(S(=O)(=O)c2ccccc2)c([14*])o1', '[14*]c1ccco1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(S(=O)(=O)c2ccccc2)c([14*])o1', ['5', '14']], ['[14*]c1nc(S(=O)(=O)c2ccccc2)c([14*])o1', '[14*]c1ccco1', ['14', '14']]] |
CC=Cc1ccc(OCc2cc(=O)n3ccsc3n2)c(OC)c1 | {
"ESOL (logS)": -7.307357600000001,
"LogP": 3.3767000000000014,
"Molecular Weight": 328.3930000000001,
"QED": 0.7203730676770141
} | C17H16N2O3S | ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc(=O)n2ccsc2n1', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', ['7', '7']], ['[4*]C[8*]', '[14*]c1cc(=O)n2ccsc2n1', ['8', '14']]] |
CCn1c(=O)c2ccnn2c2ccc(C(=O)NCc3ccncc3)cc21 | {
"ESOL (logS)": -5.7480266,
"LogP": 1.9940999999999998,
"Molecular Weight": 347.37800000000004,
"QED": 0.6120986302054013
} | C19H17N5O2 | ['[8*]CC', '[9*]n1c(=O)c2ccnn2c2ccc([16*])cc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=O)c2ccnn2c2ccc([16*])cc21', ['6', '16']], ['[8*]CC', '[9*]n1c(=O)c2ccnn2c2ccc([16*])cc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CN(C)c1nc(N)nc(COC(=O)c2ccc3c(c2)OCC(=O)N3)n1 | {
"ESOL (logS)": -4.3397032,
"LogP": 0.20769999999999939,
"Molecular Weight": 344.3310000000001,
"QED": 0.7464844404373071
} | C15H16N6O4 | ['[5*]N(C)C', '[14*]c1nc([14*])nc(N)n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N(C)C', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']]] |
CCCCCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nc2ccccc21 | {
"ESOL (logS)": -13.513402800000005,
"LogP": 5.425900000000006,
"Molecular Weight": 545.6590000000003,
"QED": 0.2678688244850526
} | C31H36FN5O3 | ['[8*]CCCCCC', '[9*]n1c([14*])nc2ccccc21', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[6*]C(=O)O', '[15*]C1CC1'] | [['[4*]C[8*]', '[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*]CCCCCC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']], ['[9*]... |
CCc1ccc(C(NC(=O)C(C)NC(C)=O)C(C)C)cc1 | {
"ESOL (logS)": -7.4462703999999995,
"LogP": 2.586900000000001,
"Molecular Weight": 290.407,
"QED": 0.8457624619578765
} | C17H26N2O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1cccc(F)c1 | {
"ESOL (logS)": -5.656051000000001,
"LogP": 3.112320000000002,
"Molecular Weight": 306.337,
"QED": 0.8752189902004466
} | C16H19FN2O3 | ['[1*]C(=O)n1oc(=O)c([16*])c1C', '[8*]C(C)C', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)n1oc(=O)c([16*])c1C', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]C(C)C', '[1*]C(=O)n1oc(=O)c([16*])c1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Clc1ccc(OCc2ccccc2)c(-c2nc(-c3nc4ccc(Cl)cc4[nH]3)cs2)c1 | {
"ESOL (logS)": -10.575365200000004,
"LogP": 7.239200000000004,
"Molecular Weight": 452.36600000000004,
"QED": 0.3058707217240644
} | C23H15Cl2N3OS | ['[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1csc([14*])n1', '[14*]c1nc2ccc(Cl)cc2[nH]1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[14*]c1nc2ccc(Cl)cc2[nH]1', ['14', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1[16*]', ['14', '16']]] |
CCN(C(=O)CSc1ccncc1N)C1=CCCC1 | {
"ESOL (logS)": -6.613322600000002,
"LogP": 2.672200000000001,
"Molecular Weight": 277.3930000000001,
"QED": 0.8406251883706479
} | C14H19N3OS | ['[4*]CC', '[5*]N([5*])C1=CCCC1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccncc1N'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C1=CCCC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])C1=CCCC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccncc1N', ['11', '16']]] |
Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cccc2c1CCCC2 | {
"ESOL (logS)": -6.1490382000000015,
"LogP": 3.529620000000002,
"Molecular Weight": 343.4480000000002,
"QED": 0.927139259597488
} | C19H21NO3S | ['[16*]c1cc(S(C)(=O)=O)ccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2c1CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1CCCC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(S(C)(=O)=O)ccc1C', ['6', '16']]] |
Cc1cccnc1NC(=O)CC1CSc2ncc(C)c(=O)n21 | {
"ESOL (logS)": -4.7759594000000005,
"LogP": 1.93074,
"Molecular Weight": 316.3860000000001,
"QED": 0.8756471367594056
} | C15H16N4O2S | ['[14*]c1ncccc1C', '[5*]N[5*]', '[1*]C(=O)CC1CSc2ncc(C)c(=O)n21'] | [['[1*]C(=O)CC1CSc2ncc(C)c(=O)n21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']]] |
Cc1ccn2c(C(=O)Nc3cc(-c4noc([C@H]5C[C@](O)(C(F)(F)F)C5)n4)ccc3C)cnc2c1 | {
"ESOL (logS)": -7.9161930000000025,
"LogP": 4.424240000000003,
"Molecular Weight": 471.43900000000014,
"QED": 0.4564566404262857
} | C23H20F3N5O3 | ['[14*]c1cnc2cc(C)ccn12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[14*]c1noc([14*])n1', '[15*][C@H]1C[C@@]([15*])(O)C1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2cc(C)ccn12', ['6', '14']], ['[8*]C(F)(F)F', '[15*][C@H]1C[C@@]([15*])(O)C1', ['8', '15']], ['[14*]c1noc([14*])n1', '[15*][C@H]1C[C@@]([15*])(O)C1', ['14', '15']], ['[14*]c1noc([14*])n1', '[1... |
O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccc(O)cc1)c1cccc(F)c1 | {
"ESOL (logS)": -13.318528200000006,
"LogP": 6.942600000000009,
"Molecular Weight": 728.8210000000004,
"QED": 0.19406336504926933
} | C43H41FN4O6 | ['[1*]C([6*])=O', '[14*]c1cc([16*])c2n1CCCC2', '[16*]c1cc2c(cc1[16*])OCO2', '[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[4*]C[8*]', '[5*]N1CCOCC1', '[5*]N([5*])[5*]', '[16*]c1ccc(O)cc1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(O)cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2n1CCCC2', ['6', '16... |
CCCCCCCCN1C(=O)[C@H](CC(=O)N2CCN(C(=O)C3CC3)CC2)C[C@@]2(C(=O)OC)CCCCC=C12 | {
"ESOL (logS)": -13.632944400000007,
"LogP": 4.283600000000003,
"Molecular Weight": 529.7220000000005,
"QED": 0.29448581594643775
} | C30H47N3O5 | ['[8*]CCCCCCCC', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCCCC=C12', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCCCC=C12', ['6', '15']], ['[8*]CCCCCCCC', '[10*]N1C(=O)[C@H]([15*])... |
CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)[C@H](O)C[C@H]1CCCN1C(=O)CCc1ccccc1)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O)C(C)C | {
"ESOL (logS)": -19.18193,
"LogP": 3.162500000000006,
"Molecular Weight": 767.0249999999996,
"QED": 0.17708848758727722
} | C42H66N6O7 | ['[1*]C(=O)[C@H]([4*])[C@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H](CC(C)C)[C@H](O)C[8*]', '[5*]N1CCC[C@@H]1[13*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[6*]C(N)=O'] | [['[1*]C(=O)[C@@H](CC(C)C)[C@H](O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C(=... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.