15893898
 OpenBabel05082101102D

 47 48  0  0  0  0  0  0  0  0999 V2000
    3.2202    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.4747    6.9482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    3.9482    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4747    5.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    5.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    4.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    7.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    7.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    9.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    9.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    8.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    8.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    6.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    6.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766    3.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    8.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    8.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    6.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    6.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    7.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3578    7.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    5.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    6.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    6.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    5.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207    3.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    4.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    4.4852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127    9.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    9.4079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    9.4078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    9.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    6.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    6.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    3.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    3.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    2.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    2.7722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    2.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    3.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    9.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197    9.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    6.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    6.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495    8.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
15893898

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
291

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHAAQAAAADAjBGAQywIPAAACAAiRCQACCAAAhAgAIiIAIZIgIIGLA0ZGEIAhgkADIyAcQgMAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethyl-ammonium;chloride

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylammonium;chloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazanium;chloride

>  <PUBCHEM_IUPAC_NAME>
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazanium;chloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethyl-azanium;chloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethyl-ammonium;chloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24N2.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;/h3-6,8-11H,7,12-15H2,1-2H3;1H

>  <PUBCHEM_IUPAC_INCHIKEY>
XZZXIYZZBJDEEP-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
316.170627

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H25ClN2

>  <PUBCHEM_MOLECULAR_WEIGHT>
316.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C[NH+](C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.[Cl-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[NH+](C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.[Cl-]

>  <PUBCHEM_CACTVS_TPSA>
7.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.170627

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
11  17  8
12  18  8
13  19  8
14  20  8
17  21  8
18  22  8
19  21  8
20  22  8
7  11  8
7  13  8
8  12  8
8  14  8

$$$$
