9642965
  -OEChem-05092410162D

 36 39  0     0  0  0  0  0  0999 V2000
    2.0080    2.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    4.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -4.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.5346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100   -3.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    2.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161   -2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161   -3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -3.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3161   -2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3161   -3.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    4.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030    5.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    5.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    2.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    1.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471   -0.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471   -1.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471   -3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518   -1.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518   -3.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9642965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8SIEAAAAAAACRwAAAHgAYAAAADAzhngY8xpJqFACoA7R3RACSjCA3IiAY2CG+7NgNJvLEtbuGOSrm2BnK6Ye42AEOAEAAAgAAQAAAgAAEAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylhydrazono)quinolin-8-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylhydrazinylidene)-8-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-5-(2,3-dihydro-1,4-benzodioxin-6-ylhydrazinylidene)quinolin-8-one

> <PUBCHEM_IUPAC_NAME>
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylhydrazinylidene)quinolin-8-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylhydrazinylidene)quinolin-8-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylhydrazono)quinolin-8-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13N3O3/c21-14-5-4-13(12-2-1-7-18-17(12)14)20-19-11-3-6-15-16(10-11)23-9-8-22-15/h1-7,10,19H,8-9H2/b20-13+

> <PUBCHEM_IUPAC_INCHIKEY>
AHEHDXVPCOMXLL-DEDYPNTBSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
307.09569129

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
307.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(O1)C=CC(=C2)NN=C3C=CC(=O)C4=C3C=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(O1)C=CC(=C2)N/N=C/3\C=CC(=O)C4=C3C=CC=N4

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.09569129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  12  8
11  15  8
13  15  8
14  17  8
14  19  8
19  22  8
22  23  8
6  17  8
6  23  8
7  12  8
7  8  8
8  13  8

$$$$