60184790
  -OEChem-05072408242D

 51 54  0     1  0  0  0  0  0999 V2000
    2.8660   -4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -2.9120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.8047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -0.9009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593    1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072   -1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -2.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133   -1.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -1.3418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168   -3.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 49  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  1  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 21  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60184790

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgBwAAAHgBQCAABrCjhngYwgJPIEgCoAyVyVACCgCAnAiQImKG4ZPgIcPLA1bGUYQhmlgDIy5eY2fOOgAAAEAAAAAAAAAAgAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S)-4-(3-bromophenyl)-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]-(1-piperidyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S)-4-(3-bromophenyl)-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]-(1-piperidinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>)-4-(3-bromophenyl)-3-(2-hydroxyethyl)-2,3-dihydro-1<I>H</I>-pyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[(3S)-4-(3-bromophenyl)-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S)-4-(3-bromophenyl)-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S)-4-(3-bromophenyl)-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]-piperidino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24BrN3O2/c22-16-6-4-5-14(11-16)20-19-15(13-23-17(19)7-10-26)12-18(24-20)21(27)25-8-2-1-3-9-25/h4-6,11-12,17,23,26H,1-3,7-10,13H2/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IPOSERDFJNUXSE-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
429.10519

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C(=O)C2=NC(=C3C(NCC3=C2)CCO)C4=CC(=CC=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C(=O)C2=NC(=C3[C@@H](NCC3=C2)CCO)C4=CC(=CC=C4)Br

> <PUBCHEM_CACTVS_TPSA>
65.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.10519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
18  19  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
6  17  8
6  19  8
7  11  5
8  17  8
8  9  8
9  18  8

$$$$