16120100
  -OEChem-06042402222D

 38 40  0     1  0  0  0  0  0999 V2000
    6.2331    0.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576    2.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504   -0.4252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2331    0.4987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9266   -0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784   -1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5235   -0.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946   -2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058   -2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306   -1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718   -2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585   -0.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776   -0.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -2.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999   -2.2586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839   -0.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -0.8026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    1.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431    1.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403   -3.0932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   -2.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    2.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    3.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    2.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454   -3.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8295   -1.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102   -2.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1 30  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 13 20  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16120100

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAQAAABQAAAHgAACAAADRThmAYyAIMAAgCIAiFWUAICAAAgAgAIiAFIAIgKMDKAkRCEYAAkwgEYiAeYyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1Z,5R,6S)-5-hydroxy-3-methyl-6-phenyl-5,6-dihydro-3-benzazocin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1Z,5R,6S)-5-hydroxy-3-methyl-6-phenyl-5,6-dihydro-3-benzazocin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>Z</I>,5<I>R</I>,6<I>S</I>)-5-hydroxy-3-methyl-6-phenyl-5,6-dihydro-3-benzazocin-4-one

> <PUBCHEM_IUPAC_NAME>
(1Z,5R,6S)-5-hydroxy-3-methyl-6-phenyl-5,6-dihydro-3-benzazocin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1Z,5R,6S)-3-methyl-5-oxidanyl-6-phenyl-5,6-dihydro-3-benzazocin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1Z,5R,6S)-5-hydroxy-3-methyl-6-phenyl-5,6-dihydro-3-benzazocin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO2/c1-19-12-11-13-7-5-6-10-15(13)16(17(20)18(19)21)14-8-3-2-4-9-14/h2-12,16-17,20H,1H3/b12-11-/t16-,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VRSSZILNAITUII-MCLUNCKTSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
279.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
279.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=CC2=CC=CC=C2C(C(C1=O)O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1/C=C\C2=CC=CC=C2[C@@H]([C@H](C1=O)O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.125928785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
5  1  6
10  16  8
12  19  8
13  20  8
14  17  8
16  17  8
19  21  8
20  21  8
4  7  5
6  10  8
6  8  8
7  12  8
7  13  8
8  14  8

$$$$
