Mrv1572004221604032D          

 26 26  0  0  0  0            999 V2000
    1.8755   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -2.3203    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    0.9797    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    2.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -0.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    0.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -0.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    0.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0612   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017532

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.ClC1=CC(=C(Cl)C=C1)C1=NC(=N)NC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7Cl2N5.C4H4O4/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7;5-3(6)1-2-4(7)8/h1-3H,(H4,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
PJLVTVAIERNDEQ-BTJKTKAUSA-N

> <FORMULA>
C13H11Cl2N5O4

> <MOLECULAR_WEIGHT>
372.16

> <EXACT_MASS>
371.0188093

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.385167987658214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 6-(2,5-dichlorophenyl)-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-diimine

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.235378858

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.99056084896749

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.593397029375248

> <JCHEM_PKA_STRONGEST_BASIC>
4.344746695547371

> <JCHEM_POLAR_SURFACE_AREA>
84.12

> <JCHEM_REFRACTIVITY>
83.3323

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,5-dichlorophenyl)-1,3-dihydro-1,3,5-triazine-2,4-diimine; maleic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Irsogladine maleate

> <CAS>
84504-69-8

$$$$