1225
  -OEChem-05102418322D

 43 45  0     1  0  0  0  0  0999 V2000
    7.5730   -3.0414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3547    0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3547   -2.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.0068    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.9088    0.1166    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9339   -0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088   -2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846    0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906   -0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906   -1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    3.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704    0.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    0.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    0.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294   -2.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339   -2.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398   -2.6889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936   -2.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -0.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    0.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    0.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -2.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    3.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9019    2.5440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    3.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3524    0.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8929   -1.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.3359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 40  1  0  0  0  0
  3 18  1  0  0  0  0
  3 41  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1225

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgIACAAADQbBmCQwBoMAAgCAAiBCAACCAAAgJEAIiAAOi4gJJiKDkxOEcAEkwBGJmAeQ0PIOoAABIQARSABAAAJCACKQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-allyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

> <PUBCHEM_IUPAC_CAS_NAME>
9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

> <PUBCHEM_IUPAC_NAME>
9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-chloranyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-allyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
HJWHHQIVUHOBQN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
329.1182566

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
329.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
43.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.1182566

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  14  8
11  16  8
11  17  8
13  15  8
14  18  8
15  18  8
16  20  8
17  21  8
20  22  8
21  22  8
5  11  3
7  10  8
7  13  8

$$$$