8228
 OpenBabel05082101102D

 47 48  0  0  0  0  0  0  0  0999 V2000
    2.9747    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    7.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    4.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    6.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    7.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    7.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    9.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    9.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    8.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    8.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    5.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    4.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    6.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    6.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    8.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    8.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    7.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    7.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    8.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3578    8.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    3.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766    4.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    6.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127    9.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    9.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    9.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    9.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    6.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    5.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    4.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    6.2761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    6.2761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    9.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197    9.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    6.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    6.7548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495    8.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    3.1653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    2.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    3.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    5.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    4.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    4.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8228

>  <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>
AAADceB7AAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHAAAAAAADAjBGAQywIMAAACAAiRCQACCAAAhAgAIiAAIZIgIIGLA0ZGEIAhggADIyAcQgMAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine;hydrochloride

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-1-propanamine;hydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-<I>N</I>,<I>N</I>-dimethylpropan-1-amine;hydrochloride

>  <PUBCHEM_IUPAC_NAME>
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine;hydrochloride

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

>  <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>
CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.Cl

>  <PUBCHEM_CACTVS_TPSA>
6.5

>  <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>
10  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  19  8
18  20  8
5  13  8
5  9  8
6  10  8
6  14  8
9  15  8

$$$$
