70031944
  -OEChem-05082416402D

 77 80  0     1  0  0  0  0  0999 V2000
   11.3547    0.7100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    0.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104   -1.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200    1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2650    3.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088   -1.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4179    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5000    1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366   -3.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.3141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1313   -2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088    0.8094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6906   -0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   -4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922   -3.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846   -1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4907   -0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869    2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4907    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983    2.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    3.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208    3.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7755    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4875    4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    2.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -0.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -0.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.9504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    0.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6256   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5118   -2.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -0.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -0.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078    1.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494   -4.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591   -4.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343   -4.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6095   -4.2553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3847   -3.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9749   -3.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886   -2.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983   -3.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774   -1.9687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774    1.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0264   -1.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8058    2.2817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    3.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663    3.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7143    4.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9583    1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680    1.8764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5928    2.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    4.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255    4.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8831    4.4616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 28  1  0  0  0  0
  5 69  1  0  0  0  0
  6 28  2  0  0  0  0
  7 33  1  0  0  0  0
  7 39  1  0  0  0  0
  8 36  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  6  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  0  0  0  0
 22 55  1  6  0  0  0
 23 24  2  0  0  0  0
 23 30  1  0  0  0  0
 24 31  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 29 33  2  0  0  0  0
 29 35  1  0  0  0  0
 30 32  2  0  0  0  0
 30 65  1  0  0  0  0
 31 34  2  0  0  0  0
 31 66  1  0  0  0  0
 32 34  1  0  0  0  0
 32 67  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 68  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 37 70  1  0  0  0  0
 38 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70031944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
911

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgIACAAADj7hmCYyzoMABgCIAiXSWAKCCAAhJwAIiAHO7ogPJzbFs7+HcCpn5hHa6Afd2PMOAABBIAAKQAAAAIJAABSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-2-carboxylic acid

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-[(3S,5R)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]pipecolinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H37ClN2O7/c1-30(2,3)17-33-21-13-12-18(31)15-20(21)26(19-9-8-11-23(38-4)27(19)39-5)40-24(28(33)35)16-25(34)32-14-7-6-10-22(32)29(36)37/h8-9,11-13,15,22,24,26H,6-7,10,14,16-17H2,1-5H3,(H,36,37)/t22?,24-,26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VWZINHWGPSWZQF-MMOCMJAISA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
572.2289292

> <PUBCHEM_MOLECULAR_FORMULA>
C30H37ClN2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
573.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCCCC3C(=O)O)C4=C(C(=CC=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@@H](O[C@H](C1=O)CC(=O)N3CCCCC3C(=O)O)C4=C(C(=CC=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
572.2289292

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
11  28  3
17  19  6
22  55  6
23  24  8
23  30  8
24  31  8
29  33  8
29  35  8
30  32  8
31  34  8
32  34  8
33  36  8
35  37  8
36  38  8
37  38  8

$$$$