70035104
  -OEChem-04242422272D

 71 73  0     1  0  0  0  0  0999 V2000
   10.3547    1.3728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9339    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -1.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220   -4.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    1.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    1.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8200    2.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650    4.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -0.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.3486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366   -2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1313   -1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.3486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9339   -0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088    1.4721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6906   -0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6906    0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -3.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7922   -3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810   -2.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313    2.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4906   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0869    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4906    0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3983    3.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3094    3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7755    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    4.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478    1.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6256   -2.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118   -1.7266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    2.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901   -3.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675   -4.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095   -3.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.1828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749   -2.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638   -1.8181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -2.2278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983   -3.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -0.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -0.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5774   -1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5774    2.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264   -0.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058    2.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -4.9864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663    4.5239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    2.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7143    5.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9583    1.7639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3680    2.5391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    2.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0920    4.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6255    5.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831    5.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  1  0  0  0  0
  4 59  1  0  0  0  0
  5 25  1  0  0  0  0
  5 61  1  0  0  0  0
  6 25  2  0  0  0  0
  7 29  1  0  0  0  0
  7 37  1  0  0  0  0
  8 32  2  0  0  0  0
  9 33  1  0  0  0  0
  9 38  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 54  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  6  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 42  1  1  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 29  2  0  0  0  0
 24 31  1  0  0  0  0
 26 28  2  0  0  0  0
 26 55  1  0  0  0  0
 27 30  2  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 58  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 60  1  0  0  0  0
 35 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70035104

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
872

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgIQCAAADp7hmCYyzoPABgCIAiXSWAKCCAAhJwAIiAHO7ogPNz7F87+HcCpn9hHa6Af30PMOAABBIAAKQAAAAIJAABSAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H33ClN2O8/c1-15(32)29-27(4,25(34)35)23-24(33)30(13-26(2,3)14-31)19-11-10-16(28)12-18(19)21(38-23)17-8-7-9-20(36-5)22(17)37-6/h7-12,21,23,31H,13-14H2,1-6H3,(H,29,32)(H,34,35)/t21-,23+,27?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JGPMWRPFBNWBIG-VZLBMEDKSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
548.1925437

> <PUBCHEM_MOLECULAR_FORMULA>
C27H33ClN2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
549.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(C)(C1C(=O)N(C2=C(C=C(C=C2)Cl)C(O1)C3=C(C(=CC=C3)OC)OC)CC(C)(C)CO)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC(C)([C@@H]1C(=O)N(C2=C(C=C(C=C2)Cl)[C@H](O1)C3=C(C(=CC=C3)OC)OC)CC(C)(C)CO)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.1925437

> <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>
13  39  6
15  23  3
17  42  5
18  19  8
18  26  8
19  27  8
24  29  8
24  31  8
26  28  8
27  30  8
28  30  8
29  33  8
31  34  8
33  35  8
34  35  8

$$$$