76013049
  -OEChem-06282408382D

124126  0     1  0  0  0  0  0999 V2000
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    2.0000    2.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4261    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6223    1.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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   11.5601   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0485    1.6567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    0.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
76013049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1350

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQCAAADTzl3gayiZPIFgisAyXyXASC8KBnCjgIiJW4JMgKYDKgkTGXYAgmlgC4iIe8yOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[2-[1-acetoxy-3-[[2-(butylamino)-2-oxo-ethyl]-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methyl-pentyl]thiazole-4-carbonyl]amino]-2-methyl-5-phenyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[[2-[1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[3-methyl-2-[[(1-methyl-2-piperidinyl)-oxomethyl]amino]-1-oxopentyl]amino]-4-methylpentyl]-4-thiazolyl]-oxomethyl]amino]-2-methyl-5-phenylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[2-[1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[2-[1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[2-[1-acetyloxy-3-[[2-(butylamino)-2-oxidanylidene-ethyl]-[3-methyl-2-[(1-methylpiperidin-2-yl)carbonylamino]pentanoyl]amino]-4-methyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]-2-methyl-5-phenyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[2-[1-acetoxy-3-[[2-(butylamino)-2-keto-ethyl]-[3-methyl-2-[(1-methylpipecoloyl)amino]pentanoyl]amino]-4-methyl-pentyl]thiazole-4-carbonyl]amino]-2-methyl-5-phenyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H66N6O8S/c1-9-11-20-44-37(51)25-49(42(54)38(28(5)10-2)47-40(53)34-19-15-16-21-48(34)8)35(27(3)4)24-36(57-30(7)50)41-46-33(26-58-41)39(52)45-32(22-29(6)43(55)56)23-31-17-13-12-14-18-31/h12-14,17-18,26-29,32,34-36,38H,9-11,15-16,19-25H2,1-8H3,(H,44,51)(H,45,52)(H,47,53)(H,55,56)

> <PUBCHEM_IUPAC_INCHIKEY>
VKOLUZBARXJQRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
826.46628426

> <PUBCHEM_MOLECULAR_FORMULA>
C43H66N6O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
827.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)CN(C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=CC=C2)CC(C)C(=O)O)OC(=O)C)C(C)C)C(=O)C(C(C)CC)NC(=O)C3CCCCN3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)CN(C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=CC=C2)CC(C)C(=O)O)OC(=O)C)C(C)C)C(=O)C(C(C)CC)NC(=O)C3CCCCN3C

> <PUBCHEM_CACTVS_TPSA>
216

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
826.46628426

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
58

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <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>
1  36  8
1  41  8
14  36  8
14  39  8
16  22  3
17  27  3
18  24  3
21  33  3
28  22  3
39  41  8
42  46  3
47  51  3
50  54  8
50  55  8
54  56  8
55  57  8
56  58  8
57  58  8

$$$$
