Mrv1652309101701072D          

 28 30  0  0  0  0            999 V2000
   -1.4289   -0.4908    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.3158    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.0783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.9841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    2.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144    0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.9841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14  4  1  6  0  0  0
 15  5  1  1  0  0  0
 16  6  1  6  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  2  0  0  0  0
 17  9  1  1  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
DBMET00466

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(N=[N+]([C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(N)=N1)C1=C(Cl)C(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15Cl2N5O6/c16-5-3-1-2-4(6(5)17)7-12(18)20-15(19)22(21-7)13-10(25)8(23)9(24)11(28-13)14(26)27/h1-3,8-11,13,23-25H,(H4,18,19,20,26,27)/p+1/t8-,9-,10+,11-,13+/m0/s1

> <INCHI_KEY>
IEVMENHZPOWVGO-XPORZQOISA-O

> <FORMULA>
C15H16Cl2N5O6

> <MOLECULAR_WEIGHT>
433.22

> <EXACT_MASS>
432.0472151

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.88798964925974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-diamino-2-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-6-(2,3-dichlorophenyl)-1,2lambda5,4-triazin-2-ylium

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
-3.011776096471746

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.513718310975491

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0288976548992648

> <JCHEM_PKA_STRONGEST_BASIC>
-3.737111172849036

> <JCHEM_POLAR_SURFACE_AREA>
188.92000000000002

> <JCHEM_REFRACTIVITY>
108.59129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-diamino-2-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-6-(2,3-dichlorophenyl)-1,2lambda5,4-triazin-2-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00466

> <NAME>
lamotrigine-2-N-glucuronide

> <CAS_NUMBER>
133310-19-7

> <UNII>
XO321MNH5M

$$$$