Mrv1652306031609262D          

 25 27  0  0  0  0            999 V2000
   -1.2822    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -1.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    2.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 17  6  3  0  0  0  0
 18  1  1  4  0  0  0
 18 13  2  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014968

> <DATABASE_NAME>
chemdb

> <SMILES>
CN=C(O)C(\C#N)=C1/NC(C2=CC=CC=C12)=C1C(O)=NC(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H11N5O4/c1-18-13(22)9(6-17)11-7-4-2-3-5-8(7)12(19-11)10-14(23)20-16(25)21-15(10)24/h2-5,19H,1H3,(H,18,22)(H2,20,21,23,24,25)/b11-9-

> <INCHI_KEY>
ACUPDOXCXXCPIX-LUAWRHEFSA-N

> <FORMULA>
C16H11N5O4

> <MOLECULAR_WEIGHT>
337.295

> <EXACT_MASS>
337.081103854

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.136770599780014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-cyano-2-[(1Z)-3-(4,6-dihydroxy-2-oxo-2,5-dihydropyrimidin-5-ylidene)-2,3-dihydro-1H-isoindol-1-ylidene]-N-methylethanimidic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-2.1236029785945982

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.698275928875543

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.268533542125435

> <JCHEM_PKA_STRONGEST_BASIC>
4.809962923292187

> <JCHEM_POLAR_SURFACE_AREA>
150.66

> <JCHEM_REFRACTIVITY>
88.01610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyano-2-[(1Z)-3-(4,6-dihydroxy-2-oxopyrimidin-5-ylidene)-2H-isoindol-1-ylidene]-N-methylethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Acetamide, 2-cyano-2-[2,3-dihydro-3-(tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1H-isoindol-1-ylidene]-N-methyl-

> <CAS>
76199-85-4

> <SYNONYMS>
2-cyano-2-[2,3-dihydro-3-(tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1H-isoindol-1-ylidene]-N-methylacetamide

$$$$