44825388
  -OEChem-04242404052D

 48 51  0     1  0  0  0  0  0999 V2000
    9.7422   -1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.6953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   -0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7549    0.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6798    2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913    2.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392   -0.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4325   -0.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0454   -0.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4521    0.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489   -1.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    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 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44825388

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAEABQAAAHgAQCAAADCjhmAYwAIPAAgCIAiVSUACCAAAgAAAIiIAIBMgIMCKAkRGEYAhmlgCIiQeQwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-5-benzyl-3-(2-hydroxyethyl)-4-phenyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-3-(2-hydroxyethyl)-4-phenyl-5-(phenylmethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-5-benzyl-3-(2-hydroxyethyl)-4-phenyl-2,3-dihydro-1<I>H</I>-pyrrolo[3,4-c]pyridin-6-one

> <PUBCHEM_IUPAC_NAME>
(3S)-5-benzyl-3-(2-hydroxyethyl)-4-phenyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-3-(2-hydroxyethyl)-4-phenyl-5-(phenylmethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-5-benzyl-3-(2-hydroxyethyl)-4-phenyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O2/c25-12-11-19-21-18(14-23-19)13-20(26)24(15-16-7-3-1-4-8-16)22(21)17-9-5-2-6-10-17/h1-10,13,19,23,25H,11-12,14-15H2/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WYCVRNNGIIESOH-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
346.168127949

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=CC(=O)N(C(=C2C(N1)CCO)C3=CC=CC=C3)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=CC(=O)N(C(=C2[C@@H](N1)CCO)C3=CC=CC=C3)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.168127949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
13  17  8
13  18  8
16  21  8
16  22  8
17  19  8
18  20  8
19  23  8
20  23  8
21  24  8
22  25  8
24  26  8
25  26  8
4  12  8
4  9  8
5  10  5
6  7  8
6  9  8
7  11  8

$$$$