2363204
  -OEChem-05102422552D

 44 46  0     0  0  0  0  0  0999 V2000
    7.2641   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    0.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    0.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    1.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  2  0  0  0  0
  3 26  1  0  0  0  0
  3 44  1  0  0  0  0
  4 26  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8 28  3  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 28  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2363204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAICAAADAjBmAQwyIMAAgC4ByXyWASSAAAlAgAaiAGoZNgI4LLAlbGUYQhkzgHIyYeY36KOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-[N-(2-cyanoethyl)anilino]-2-oxo-ethyl]-4-oxo-phthalazine-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxo-1-phthalazinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-[<I>N</I>-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[N-(2-cyanoethyl)anilino]-2-keto-ethyl]-4-keto-phthalazine-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16N4O4/c21-11-6-12-23(14-7-2-1-3-8-14)17(25)13-24-19(26)16-10-5-4-9-15(16)18(22-24)20(27)28/h1-5,7-10H,6,12-13H2,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
RNLVNGNRPCQADU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
376.11715500

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N(CCC#N)C(=O)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N(CCC#N)C(=O)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.11715500

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12  13  8
12  14  8
12  18  8
13  16  8
13  19  8
15  20  8
15  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  23  8
24  27  8
25  27  8
6  14  8
6  7  8
7  16  8

$$$$