121938
  -OEChem-05251302202D

 24 25  0     0  0  0  0  0  0999 V2000
    5.0730    1.5790    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    0.5686    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    0.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398   -2.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936   -1.9656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -1.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -0.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -0.8421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    1.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398    1.2265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    0.9302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -2.1102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -1.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAABYAAAAABAAAAHAIQAAAADALBGCQwAILAAACAAiBCAACCAAAgBQAIisAIBogIICKBkxGEIAhgkACIiAcQgIAOhAAAIAARAAQIAABAACIACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine

> <PUBCHEM_IUPAC_CAS_NAME>
8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine

> <PUBCHEM_IUPAC_NAME>
8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8,9-bis(chloranyl)-2,3,4,5-tetrahydro-1H-2-benzazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
IADAQXMUWITWNG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
215.026855

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11Cl2N

> <PUBCHEM_MOLECULAR_WEIGHT>
216.10704

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(CNC1)C(=C(C=C2)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(CNC1)C(=C(C=C2)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.026855

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  12  8
11  13  8
12  13  8
6  10  8
6  8  8
8  11  8

$$$$