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M  END
> <PUBCHEM_COMPOUND_CID>
145925660

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//YBgAAAAAAAAAAAAAAAAAWLFgAA8YIEABYAAAECx/AAAHwQQCAAADjzl3g6/8ZPJkgqsAzd3dHDC8Kl3CjgJ2bW4ZNiKcPLg3bGUYQhulgLYyac+icCPyAACQAASAACQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(3,5-difluoro-2-pyridyl)-N-[11-[[(1S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-11-oxo-undecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
8-(3,5-difluoro-2-pyridinyl)-N-[11-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[[4-(4-methyl-5-thiazolyl)phenyl]methylamino]-oxomethyl]-1-pyrrolidinyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-(3,5-difluoropyridin-2-yl)-<I>N</I>-[11-[[(2<I>S</I>)-1-[(2<I>S</I>,4<I>S</I>)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.0<SUP>2,7</SUP>.0<SUP>13,17</SUP>]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
8-(3,5-difluoropyridin-2-yl)-N-[11-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[3,5-bis(fluoranyl)pyridin-2-yl]-N-[11-[[(2S)-3,3-dimethyl-1-[(2S,4S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-11-oxidanylidene-undecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxidanylidene-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(3,5-difluoro-2-pyridyl)-N-[11-[[(1S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)benzyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-11-keto-undecyl]-14-keto-4-(mesylmethyl)-15-methyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C56H67F2N9O8S2/c1-33-49(76-32-63-33)35-18-16-34(17-19-35)25-62-53(71)45-23-39(68)29-67(45)55(73)50(56(2,3)4)64-46(69)15-13-11-9-7-8-10-12-14-20-59-52(70)40-24-44-41(21-36(40)31-77(6,74)75)42-30-65(5)54(72)48-47(42)37(26-60-48)28-66(44)51-43(58)22-38(57)27-61-51/h16-19,21-22,24,26-27,30,32,39,45,50,60,68H,7-15,20,23,25,28-29,31H2,1-6H3,(H,59,70)(H,62,71)(H,64,69)/t39-,45-,50+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VTPSYVSGGUUAFN-UBCXKQDMSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
1095.45220880

> <PUBCHEM_MOLECULAR_FORMULA>
C56H67F2N9O8S2

> <PUBCHEM_MOLECULAR_WEIGHT>
1096.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)C4=CC5=C(C=C4CS(=O)(=O)C)C6=CN(C(=O)C7=C6C(=CN7)CN5C8=C(C=C(C=N8)F)F)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)C4=CC5=C(C=C4CS(=O)(=O)C)C6=CN(C(=O)C7=C6C(=CN7)CN5C8=C(C=C(C=N8)F)F)C)O

> <PUBCHEM_CACTVS_TPSA>
264

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1095.45220880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
77

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  14  6
17  51  8
17  57  8
18  58  8
18  60  8
2  70  8
2  77  8
20  65  8
20  74  8
21  73  8
21  77  8
22  29  6
39  49  8
39  50  8
42  43  8
42  44  8
42  51  8
43  58  8
44  57  8
45  47  8
45  54  8
47  56  8
49  62  8
24  5  6
50  63  8
51  60  8
53  54  8
53  55  8
55  56  8
62  66  8
63  66  8
65  69  8
69  72  8
70  73  8
72  75  8
74  75  8

$$$$
