70031909
  -OEChem-04252400482D

 72 76  0     1  0  0  0  0  0999 V2000
   12.6647    0.5723    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2439    0.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204   -2.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    1.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    3.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1300    1.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    3.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2188   -1.5753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7083   -3.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7334   -3.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4135   -4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413   -2.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0006   -0.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439   -1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -0.4518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0006    0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2188    0.6717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8100   -0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.2802    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8100    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007   -0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969    1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7083    2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6194    2.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308    3.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8864    3.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0855    1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7975    4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186   -2.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4925   -2.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -3.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0392   -4.6802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9652   -4.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777   -3.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126   -2.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6178    1.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -0.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177   -1.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    1.2802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    1.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    1.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350    0.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350    0.0157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023   -1.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -0.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -0.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -1.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8874   -2.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8874    1.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3364   -1.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    2.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    3.7234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0243    4.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2683    0.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6780    1.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9028    2.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020    4.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9355    4.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1931    4.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  2  0  0  0  0
  4 26  2  0  0  0  0
  5 31  1  0  0  0  0
  5 65  1  0  0  0  0
  6 31  2  0  0  0  0
  7 33  1  0  0  0  0
  7 38  1  0  0  0  0
  8 35  1  0  0  0  0
  8 39  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 13  1  0  0  0  0
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 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  6  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 28  1  0  0  0  0
 19 48  1  6  0  0  0
 20 26  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 27 30  2  0  0  0  0
 27 60  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 32  2  0  0  0  0
 29 61  1  0  0  0  0
 30 32  1  0  0  0  0
 30 62  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 63  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 36 64  1  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70031909

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
901

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAEAAAAAAAAAAAAGAAAAAAAAAA8YIAABYAAAAABQAAAHgIACAAADR7hmCYyzoMABgCIAiXSWAKCCAAhJwAIiAFO7ogPJz7Fs5+HcCpn5hHa6Afd0fMOAABBIAAKQAAAAIJAABSAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H33ClN2O7/c1-37-23-7-3-6-20(27(23)38-2)26-21-13-19(30)10-11-22(21)32(15-17-8-9-17)28(34)24(39-26)14-25(33)31-12-4-5-18(16-31)29(35)36/h3,6-7,10-11,13,17-18,24,26H,4-5,8-9,12,14-16H2,1-2H3,(H,35,36)/t18?,24-,26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QUJMUHCEZWSSIB-FVKAUKPSSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
556.1976291

> <PUBCHEM_MOLECULAR_FORMULA>
C29H33ClN2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
557.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1OC)C2C3=C(C=CC(=C3)Cl)N(C(=O)C(O2)CC(=O)N4CCCC(C4)C(=O)O)CC5CC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1OC)[C@H]2C3=C(C=CC(=C3)Cl)N(C(=O)[C@@H](O2)CC(=O)N4CCCC(C4)C(=O)O)CC5CC5

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
556.1976291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
15  18  8
15  27  8
17  20  6
18  29  8
19  48  6
21  31  3
27  30  8
28  33  8
28  34  8
29  32  8
30  32  8
33  35  8
34  36  8
35  37  8
36  37  8

$$$$