60192919
  -OEChem-04192403232D

 44 46  0     1  0  0  0  0  0999 V2000
    2.8660   -3.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -2.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.5547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -0.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593    1.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072   -1.5926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -2.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133   -1.6241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -1.0918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168   -2.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  1  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192919

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgBQCAABrCjhngYygJLIEgCoAyVyVACCgCAnAiQImKG4ZPgIcPLA1bGUYQhmlgDIy5eY2fOOgAAAEAAAAAAAAAAgAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-4-(3-bromophenyl)-<I>N</I>-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1<I>H</I>-pyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
(3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20BrN3O2/c1-2-20-18(24)15-9-12-10-21-14(6-7-23)16(12)17(22-15)11-4-3-5-13(19)8-11/h3-5,8-9,14,21,23H,2,6-7,10H2,1H3,(H,20,24)/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UMBDHWLSPKCZLF-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
389.07389

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
390.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)C1=NC(=C2C(NCC2=C1)CCO)C3=CC(=CC=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)C1=NC(=C2[C@@H](NCC2=C1)CCO)C3=CC(=CC=C3)Br

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.07389

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
13  15  8
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8
5  12  8
5  15  8
7  11  5
8  12  8
8  9  8
9  13  8

$$$$