70032409
  -OEChem-05072409462D

 69 73  0     1  0  0  0  0  0999 V2000
   12.8890    0.7921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.6200   -0.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9420    2.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025    4.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   -1.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4430   -1.3556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8271   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0342   -0.2321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3708   -3.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656   -2.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5342   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4430    0.8914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4681   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3264   -3.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760   -4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4152   -2.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656    1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1188   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1188    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9325    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6211    2.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0249   -0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0249    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1550    3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8436    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1106    3.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1730    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -0.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    0.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    0.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -2.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -2.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044    0.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1598   -2.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0460   -2.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    0.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516   -0.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8420    1.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1437   -4.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189   -3.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5092   -2.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836   -4.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8933   -4.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685   -4.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5980   -2.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2325   -3.5838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1116   -1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1116    1.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0756    1.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5606   -1.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4361    3.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2486    4.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6010    3.1661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8393    2.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.5579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856    3.9748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  5 23  1  0  0  0  0
  5 63  1  0  0  0  0
  6 23  2  0  0  0  0
  7 30  1  0  0  0  0
  7 37  1  0  0  0  0
  8 34  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 16  1  0  0  0  0
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 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  1  6  0  0  0
 14 20  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 27  1  0  0  0  0
 19 49  1  6  0  0  0
 21 22  2  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
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 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 30  2  0  0  0  0
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 28 59  1  0  0  0  0
 29 33  2  0  0  0  0
 29 60  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 32 62  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 38  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70032409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
904

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAABYAAAAAAA0YIAABYAAAACRQAAAHgIACAAADx7hmCYyzoMABgCIAiXSWAKCCAAhJwAIiAFO7ogPJz7Fs5+HeCrn5hHa6AfV0PMOAABBIAAKQAAAAIJAABSAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H31ClN2O7/c1-28(2,3)15-31-20-8-7-17(29)11-19(20)24(18-5-4-6-21-25(18)37-10-9-36-21)38-22(26(31)33)12-23(32)30-13-16(14-30)27(34)35/h4-8,11,16,22,24H,9-10,12-15H2,1-3H3,(H,34,35)/t22-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZOGFDIFTRCVGTC-UPVQGACJSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
542.1819790

> <PUBCHEM_MOLECULAR_FORMULA>
C28H31ClN2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
543.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CC(C3)C(=O)O)C4=C5C(=CC=C4)OCCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@@H](O[C@H](C1=O)CC(=O)N3CC(C3)C(=O)O)C4=C5C(=CC=C4)OCCO5

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
542.1819790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
14  17  6
19  49  6
21  22  8
21  28  8
22  29  8
27  30  8
27  31  8
28  32  8
29  33  8
30  34  8
31  35  8
32  33  8
34  36  8
35  36  8

$$$$