1241
  -OEChem-04272400382D

 43 45  0     1  0  0  0  0  0999 V2000
    9.3547   -0.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3547   -2.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.2021    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.9088   -0.0786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9339   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313    0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846   -0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846   -2.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906   -0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906   -1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    2.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704    0.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    0.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294   -0.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294   -2.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339   -2.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398   -2.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936   -2.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -0.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    0.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774   -2.8567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    0.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -2.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9019    2.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    2.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    3.4507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8929   -0.4858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3524   -2.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 40  1  0  0  0  0
  2 17  1  0  0  0  0
  2 41  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  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 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1241

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgAACAAADQTBmAQwBoMAAgCAAiBCAACCAAAgIAAIiAAOiIgJJiKCkROEcAEkwBGJmAeQ0PIOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2

> <PUBCHEM_IUPAC_INCHIKEY>
QBUVZVXIRYFENV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
295.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
295.4

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

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

> <PUBCHEM_CACTVS_TPSA>
43.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  15  8
10  16  8
12  14  8
13  17  8
14  17  8
15  19  8
16  20  8
19  21  8
20  21  8
4  10  3
6  12  8
6  9  8
9  13  8

$$$$