555
  Mrv0541 02231214462D          

 16 17  0  0  0  0            999 V2000
    4.9509    0.9529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00555

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1

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

> <INCHI_KEY>
PYZRQGJRPPTADH-UHFFFAOYSA-N

> <FORMULA>
C9H7Cl2N5

> <MOLECULAR_WEIGHT>
256.091

> <EXACT_MASS>
255.007850663

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4268906853431364

> <JCHEM_AVERAGE_POLARIZABILITY>
23.10429797036331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.9265221886666666

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.215391810055113

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.97924096010358

> <JCHEM_PKA_STRONGEST_BASIC>
5.893722152337838

> <JCHEM_POLAR_SURFACE_AREA>
90.71

> <JCHEM_REFRACTIVITY>
66.61970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00555

> <SECONDARY_ACCESSION_NUMBERS>
APRD00570

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lamotrigine

> <SYNONYMS>
3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine; Lamotrigina; Lamotrigine; Lamotriginum

> <PRODUCTS>
Ag-lamotrigine; Apo-lamotrigine; Auro-lamotrigine; Dom-lamotrigine; Jamp Lamotrigine; LAMOTRIGINE Kit; Lamictal; Lamictal - Tab 200mg; Lamictal ODT; Lamictal XR; Lamotrigine; Lamotrigine ER; Lamotrigine Extended Release; Lamotrigine-100; Lamotrigine-150; Lamotrigine-25; Mylan-lamotrigine; Nu-lamotrigine; PHL-lamotrigine; PMS-lamotrigine; Ratio-lamotrigine; Subvenite; Teva-lamotrigine

> <INTERNATIONAL_BRANDS>
Convulsan; Crisomet; Dafex; Daksol; Danoptin; Dezepil; Elmendos; Epilepax; Epimil; Epiral; Epitec; Epitrigine; Labileno; Lambipol; Lamect; Lameptil; Lameptil S; Lametec; Lamez; Lamictal CD; Lamictin; Lamotrix; Larig; Medotrigin; Mogine; Trimolep; Trogine; Xebarin

$$$$