64850416
  -OEChem-05062408522D

 39 41  0     0  0  0  0  0  0999 V2000
    5.8223    1.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556    0.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -0.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -2.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200   -2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260   -1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    0.1681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -0.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506   -0.9663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506   -1.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -2.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -2.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822   -3.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    0.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -3.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618   -0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618   -2.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    2.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    1.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    3.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    3.2078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828   -0.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64850416

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
361

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgAQAAAADAzBmAYyxoPABACIAiVSUACCCAAlIgAIiIEOfMgMZjbE9ZuUMWhm9hHI6YeYyCCOAAAAAAAIACAAAAAAABAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(2-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

> <PUBCHEM_IUPAC_NAME>
(2-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O2/c1-21-16-10-5-2-7-13(16)17(20)19-12-6-11-18-14-8-3-4-9-15(14)19/h2-5,7-10,18H,6,11-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NKVNCWXKCXNOQF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
282.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
282.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C(=O)N2CCCNC3=CC=CC=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C(=O)N2CCCNC3=CC=CC=C32

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11  14  8
12  15  8
13  16  8
13  17  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
8  11  8
8  9  8
9  12  8

$$$$