2928803
  -OEChem-04232421082D

 39 41  0     0  0  0  0  0  0999 V2000
    7.6112   -1.1786    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -0.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132    1.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -0.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132    0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773    0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773    1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3712   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3712    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2773    0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2773    1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -0.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -1.8897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -2.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    0.7082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    0.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -2.4332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -2.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    0.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    0.9216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319   -1.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143   -0.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083    1.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    2.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3640   -0.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3640    2.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8130   -0.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8130    1.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2928803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAADBUAAAHgBAAAABrATBmAQwDsMABACIAiBCGAACCAAgIAQIiAAOCKgMJiKEsRqMMiAkxhGIqheQwLAOoAABEAAQhABAAAIgACEIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-bromo-2-naphthyl) azepane-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-azepanecarboxylic acid (1-bromo-2-naphthalenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1-bromonaphthalen-2-yl) azepane-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
(1-bromonaphthalen-2-yl) azepane-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-bromanylnaphthalen-2-yl) azepane-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
azepane-1-carboxylic acid (1-bromo-2-naphthyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18BrNO2/c18-16-14-8-4-3-7-13(14)9-10-15(16)21-17(20)19-11-5-1-2-6-12-19/h3-4,7-10H,1-2,5-6,11-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
ATJBOBIRZRRFER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
347.05209

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18BrNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
348.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCN(CC1)C(=O)OC2=C(C3=CC=CC=C3C=C2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCN(CC1)C(=O)OC2=C(C3=CC=CC=C3C=C2)Br

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.05209

> <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>
12  14  8
12  16  8
13  14  8
13  15  8
13  18  8
15  17  8
15  19  8
16  17  8
18  20  8
19  21  8
20  21  8

$$$$