164342
  Mrv1652305171802152D          

 44 46  0  0  1  0            999 V2000
    3.0790   -0.7466    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3341    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    1.7284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    2.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370    1.7284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6515    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    0.7466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    3.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.5899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.1774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -3.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -3.0649    0.0000 H   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
  4 34  1  0  0  0  0
 15  5  1  1  0  0  0
  5 35  1  0  0  0  0
 16  6  1  6  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  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
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 22  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  1  0  0  0
 18 33  1  0  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
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
CHEM043372

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])([N+]2=NC(=C(N=C2N([H])[H])N([H])[H])C2=C(Cl)C(Cl)=C([H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <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>
38.88798964925975

> <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

> <NAME>
lamotigrin-N2-glucuronide

> <CAS>
133310-19-7

$$$$