53377447
  -OEChem-04192403222D

 39 42  0     0  0  0  0  0  0999 V2000
    6.3981   -2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    1.7781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    2.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    1.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    3.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    3.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.4559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  2  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377447

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAGAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADQjBmAQwwILAAACoAyVyVACCAAAhAgAIiIEodJgIYLLAlZGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(cyclopropylmethylamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(cyclopropylmethylamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-(cyclopropylmethylamino)phenyl]-1<I>H</I>-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[2-(cyclopropylmethylamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(cyclopropylmethylamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(cyclopropylmethylamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O/c22-18-17(20-15-7-3-4-8-16(15)21-18)13-5-1-2-6-14(13)19-11-12-9-10-12/h1-8,12,19H,9-11H2,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
KNTBINOEINFSHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
291.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
291.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1CNC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1CNC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.137162174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  13  8
11  14  8
12  16  8
13  15  8
14  15  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
3  12  8
3  17  8
4  16  8
4  18  8
9  10  8
9  11  8

$$$$