18619587
  -OEChem-05042418302D

 72 76  0     1  0  0  0  0  0999 V2000
   13.4747    0.5723    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0539    0.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4304   -2.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    1.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9400    1.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3850    3.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0288   -1.5753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    0.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5183   -3.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5434   -3.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2235   -4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2513   -2.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8106   -0.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0539   -1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200   -0.4518    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8106    0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0288    0.6717    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6200   -0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7046   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2513    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7046    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6107   -0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6107    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2069    1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5183    2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4294    2.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408    3.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6964    3.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8955    1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6075    4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0433   -3.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3025   -2.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0225   -3.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -4.6802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7752   -4.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5877   -3.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8226   -2.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2901    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    1.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0374   -0.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7277   -1.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.1227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    1.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    1.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374   -0.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277   -1.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026    1.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    1.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123   -1.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   -0.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6974   -2.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6974    1.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1464   -1.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258    2.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2863    3.7234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8343    4.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    0.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4880    1.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7128    2.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2120    4.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7455    4.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    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 24  1  0  0  0  0
 10 25  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
 11 14  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 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  0  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  0  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 24  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 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>
18619587

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
893

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAEAAAAAAAAAAAAGAAAAAAAAAA8YIAABYAAAAABQAAAHgIACAAADR7hmCYyzoMABgCIAiXSWAKCCAAhJwAIiAFO7ogPJzbFs5+HcCpn5hHa6Af10PMOAABBIAAKQAAAAIJAABSAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
VEDDNDQDWWTNFO-UHFFFAOYSA-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)N4CCC(CC4)C(=O)O)CC5CC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1OC)C2C3=C(C=CC(=C3)Cl)N(C(=O)C(O2)CC(=O)N4CCC(CC4)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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  3
18  29  8
19  28  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

$$$$