16219952
  -OEChem-05132415132D

 38 39  0     1  0  0  0  0  0999 V2000
    2.5064    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    2.5236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    5.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    3.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    5.6817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8106    5.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    5.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    4.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    3.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    6.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    5.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    3.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106    5.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    6.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    7.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    7.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    8.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    8.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    6.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    6.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    5.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    2.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    3.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    3.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    3.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    6.2129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    6.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    7.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    8.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    8.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    9.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723    6.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129    3.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  6  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16219952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
322

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEEAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgIQCAAADQbBmCQwBoLAAgCAAiBCAAACAAAgJEAIiIAOi4gJJiKDkxOEcAEk0BGJmAeQ0PIOoAABIQARSABAAAJCACKQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R)-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
(5R)-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>R</I>)-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1<I>H</I>-3-benzazepine-7,8-diol;hydrobromide

> <PUBCHEM_IUPAC_NAME>
(5R)-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R)-9-chloranyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R)-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16ClNO2.BrH/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20;/h1-5,8,13,18-20H,6-7,9H2;1H/t13-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
RMIJGBMRNYUZRG-BTQNPOSSSA-N

> <PUBCHEM_EXACT_MASS>
369.01312

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17BrClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
370.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNC[C@@H](C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3.Br

> <PUBCHEM_CACTVS_TPSA>
52.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.01312

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12  17  8
12  18  8
13  15  8
14  16  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
6  12  6
7  13  8
7  9  8
9  14  8

$$$$