2801
  -OEChem-05261301112D

 45 47  0     0  0  0  0  0  0999 V2000
    2.0000    0.2348    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137   -2.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826    1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817    3.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    3.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052    2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477   -0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0329    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137   -3.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9797   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    0.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696   -0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    3.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    3.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4403    3.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    3.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8582   -0.7030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6371   -1.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0356   -2.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    0.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902    0.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    3.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266    3.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4857    0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    2.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    2.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4937   -3.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137   -3.7153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2897   -2.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5166   -1.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6697   -1.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -3.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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  2  0  0  0  0
  5 13  1  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  1  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  2  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  2  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  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 45  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHAIAAAAADArBGCQywIMAAACAAiRCQACCAAAhBwAIiAAIZogIIGLB05GEIAhggADIyAcQgMAOBAAAAAICAAAIAAAABAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-1-propanamine

> <PUBCHEM_IUPAC_NAME>
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GDLIGKIOYRNHDA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.2

> <PUBCHEM_EXACT_MASS>
314.154976

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.85232

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
6.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.154976

> <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>
1

> <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

$$$$