964
  Mrv0541 02231215082D          

 15 16  0  0  0  0            999 V2000
    1.6500    0.1653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    2.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    1.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00964

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)

> <INCHI_KEY>
IEJXVRYNEISIKR-UHFFFAOYSA-N

> <FORMULA>
C9H10Cl2N4

> <MOLECULAR_WEIGHT>
245.109

> <EXACT_MASS>
244.028251754

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9681980507131182

> <JCHEM_AVERAGE_POLARIZABILITY>
23.272307623479737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.6561627496666667

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.478662277748036

> <JCHEM_POLAR_SURFACE_AREA>
62.44

> <JCHEM_REFRACTIVITY>
63.78920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00964

> <SECONDARY_ACCESSION_NUMBERS>
APRD00012

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Apraclonidine

> <SYNONYMS>
4-Aminoclonidine; Apraclonidina; Apraclonidine; Apraclonidinum

> <PRODUCTS>
Apraclonidine; Apraclonidine Ophthalmic; Iopidine; Iopidine 1%

> <SALTS>
Apraclonidine hydrochloride

$$$$