46192658
  -OEChem-05092413202D

 39 41  0     0  0  0  0  0  0999 V2000
    6.3981   -1.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    1.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    2.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0331    2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862    3.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    2.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9592    0.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8062    0.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0331    1.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.5276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 14  2  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 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
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46192658

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADgiBmAAywILAAACoAyVyVACCAAAhAgAIiAEgdJgIYLLAlZGUIAhglADIyAcYiMCPwAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-tert-butylphenyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-tert-butylphenyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-<I>tert</I>-butylphenyl)-1<I>H</I>-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-(4-tert-butylphenyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-tert-butylphenyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-tert-butylphenyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O/c1-18(2,3)13-10-8-12(9-11-13)16-17(21)20-15-7-5-4-6-14(15)19-16/h4-11H,1-3H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
UFGXOOKHOOMHKT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
278.141913202

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
278.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.141913202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  12  8
11  13  8
14  15  8
16  17  8
16  19  8
17  18  8
18  20  8
19  21  8
2  14  8
2  16  8
20  21  8
3  15  8
3  17  8
5  10  8
5  9  8
9  12  8

$$$$