70679348
  -OEChem-05072406232D

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M  END
> <PUBCHEM_COMPOUND_CID>
70679348

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAABYAAAACxQAAAHgIACAAADT7hmCYyzoMABgCIAiXSWACCCAAhJwAIiAEO7ogPJzbFs5uHcCpn5hHa6Afc2fOOAABBIAAKQAAAAIJAABSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-4-piperidyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-1-oxoethyl]-4-piperidinyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-[2-[(4<I>R</I>,6<I>S</I>)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3<I>a</I>,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-[2-[(4R,6S)-8-chloranyl-6-(2,3-dimethoxyphenyl)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethanoyl]piperidin-4-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-4-piperidyl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H35ClN2O6/c1-36-24-7-3-5-20(29(24)37-2)28-21-16-19(30)8-9-22(21)32-12-4-6-23(32)25(38-28)17-26(33)31-13-10-18(11-14-31)15-27(34)35/h3,5,7-9,16,18,23,25,28H,4,6,10-15,17H2,1-2H3,(H,34,35)/t23?,25-,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LHUJVEDCTRWBMH-FLYGPZDNSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
542.2183645

> <PUBCHEM_MOLECULAR_FORMULA>
C29H35ClN2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
543.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1OC)C2C3=C(C=CC(=C3)Cl)N4CCCC4C(O2)CC(=O)N5CCC(CC5)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1OC)[C@@H]2C3=C(C=CC(=C3)Cl)N4CCCC4[C@H](O2)CC(=O)N5CCC(CC5)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
88.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
542.2183645

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  12  3
11  15  6
16  18  8
16  25  8
17  49  6
18  27  8
25  29  8
26  31  8
26  32  8
27  30  8
29  30  8
31  34  8
32  35  8
34  36  8
35  36  8

$$$$