27750709
  -OEChem-04192419312D

 35 38  0     0  0  0  0  0  0999 V2000
    9.7332   -2.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -3.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3281   -3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -0.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1993   -4.1439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9177   -3.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.7046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.3703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  2  0  0  0  0
 10 14  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27750709

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEiBQAAAHgAYAAAADAzBmAcxzoLiBACoAjVzdACSCAElIgANiAEm7NidJrrE/ZukMap02BNO6eeYyBCOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylene)hydrazino]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>Z</I>)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1<I>H</I>-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(N'Z)-N'-piperonylidenehydrazino]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N4O3/c21-15-11-3-1-2-4-12(11)18-16(19-15)20-17-8-10-5-6-13-14(7-10)23-9-22-13/h1-8H,9H2,(H2,18,19,20,21)/b17-8-

> <PUBCHEM_IUPAC_INCHIKEY>
WKFVLJNBVDIFND-IUXPMGMMSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
308.09094026

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
308.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C(C=C2)C=NNC3=NC(=O)C4=CC=CC=C4N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C(C=C2)/C=N\NC3=NC(=O)C4=CC=CC=C4N3

> <PUBCHEM_CACTVS_TPSA>
84.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.09094026

> <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>
10  14  8
11  19  8
11  20  8
12  13  8
12  15  8
14  15  8
18  21  8
19  23  8
21  23  8
4  17  8
4  9  8
5  17  8
5  20  8
8  10  8
8  13  8
9  11  8
9  18  8

$$$$