68950736
  -OEChem-04252417142D

 44 47  0     0  0  0  0  0  0999 V2000
    3.2018    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361   11.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361   10.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   10.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850   11.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    9.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   10.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   10.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    2.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    6.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   12.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    9.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   10.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 40  1  0  0  0  0
  2  9  2  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 23  2  0  0  0  0
 16 31  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 27  2  0  0  0  0
 24 38  1  0  0  0  0
 25 27  1  0  0  0  0
 25 39  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68950736

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAGAAAAYAAAAAwYMEAAAAAAACBUAAAHgAACAAADAyBmAAywMMAAgCIAqVSUACCAAAhIgAIiAEAbMgIJnrIkZGEcAhmxAHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetyl-4-hydroxy-1-phenyl-quinolin-2-one;bicyclo[3.1.0]hexa-1(6),2,4-triene

> <PUBCHEM_IUPAC_CAS_NAME>
3-acetyl-4-hydroxy-1-phenyl-2-quinolinone;bicyclo[3.1.0]hexa-1(6),2,4-triene

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-acetyl-4-hydroxy-1-phenylquinolin-2-one;bicyclo[3.1.0]hexa-1(6),2,4-triene

> <PUBCHEM_IUPAC_NAME>
3-acetyl-4-hydroxy-1-phenylquinolin-2-one;bicyclo[3.1.0]hexa-1(6),2,4-triene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethanoyl-4-oxidanyl-1-phenyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetyl-4-hydroxy-1-phenyl-carbostyril;bicyclo[3.1.0]hexa-1(6),2,4-triene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13NO3.C6H4/c1-11(19)15-16(20)13-9-5-6-10-14(13)18(17(15)21)12-7-3-2-4-8-12;1-2-5-4-6(5)3-1/h2-10,20H,1H3;1-4H

> <PUBCHEM_IUPAC_INCHIKEY>
XQWIGRPHIVDOII-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
355.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C23H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C(C2=CC=CC=C2N(C1=O)C3=CC=CC=C3)O.C1=CC2=CC2=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C(C2=CC=CC=C2N(C1=O)C3=CC=CC=C3)O.C1=CC2=CC2=C1

> <PUBCHEM_CACTVS_TPSA>
57.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  16  8
11  13  8
11  17  8
12  21  8
12  22  8
14  18  8
15  19  8
16  23  8
17  23  8
18  19  8
21  24  8
22  25  8
24  27  8
25  27  8
4  5  8
4  9  8
5  14  8
5  6  8
6  15  8
6  8  8
7  8  8
7  9  8

$$$$