70036666
  -OEChem-05102412012D

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    9.6647    1.3728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.8100    2.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188   -0.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1466   -2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413   -1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006   -0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0006    0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8006   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006    0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4801    0.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2849   -2.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738   -1.8181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0083   -3.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    0.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -0.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874   -1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874    2.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364   -0.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -4.9864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1931    5.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 13 20  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70036666

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgIACAAADh7hmCYyzoMABgCIAiXSWAKCCAAhJwAIiAFO7ogPNzbFs5+HcCpn5hHa6Af30PMOAABBIAAKQAAAAIJAABSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3<I>S</I>,5<I>R</I>)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3S,5R)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28ClNO7/c1-24(2,13-27)12-26-17-9-8-14(25)10-16(17)21(33-19(23(26)30)11-20(28)29)15-6-5-7-18(31-3)22(15)32-4/h5-10,19,21,27H,11-13H2,1-4H3,(H,28,29)/t19-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JIGKRELXCKTDLL-FPOVZHCZSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
477.1554299

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28ClNO7

> <PUBCHEM_MOLECULAR_WEIGHT>
477.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)O)C3=C(C(=CC=C3)OC)OC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CN1C2=C(C=C(C=C2)Cl)[C@@H](O[C@H](C1=O)CC(=O)O)C3=C(C(=CC=C3)OC)OC)CO

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.1554299

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12  16  8
12  22  8
13  36  6
14  21  6
16  23  8
20  26  8
20  27  8
22  24  8
23  25  8
24  25  8
26  29  8
27  30  8
29  31  8
30  31  8

$$$$