575
  Mrv0541 02231214472D          

 14 15  0  0  0  0            999 V2000
    4.5080   -0.3751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    1.6829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    0.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00575

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=CC(Cl)=C1NC1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)

> <INCHI_KEY>
GJSURZIOUXUGAL-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl2N3

> <MOLECULAR_WEIGHT>
230.094

> <EXACT_MASS>
229.017352717

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9358510186659054

> <JCHEM_AVERAGE_POLARIZABILITY>
21.696307456537642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.4850887036666673

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.16401707516153

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
59.088800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00575

> <SECONDARY_ACCESSION_NUMBERS>
APRD00174; DB07566

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clonidine

> <SYNONYMS>
2-((2,6-Dichlorophenyl)imino)imidazolidine; 2,6-Dichloro-N-2-imidazolidinylidenebenzenamine; Chlofazoline; Clonidin; Clonidina; Clonidine; Clonidinum

> <PRODUCTS>
Apo-clonidine; Apo-clonidine Tab 0.1mg; Apo-clonidine Tab 0.2mg; Catapres; Catapres Tab 0.1mg; Catapres Tab 0.2mg; Catapres-TTS; Catapres-TTS-1; Catapres-TTS-2; Catapres-TTS-3; Clonidine; Clonidine 0.1; Clonidine HCl Tab 0.2mg; Clonidine HYDROCHLORIDE; Clonidine Hci; Clonidine Hydrochloride; Clonidine Hydrochloride Extended-Release; Clonidine Transdermal System USP, 0.1 mg/day; Clonidine Transdermal System USP, 0.2 mg/day; Clonidine Transdermal System USP, 0.3 mg/day; Clonidine hydrochloride; Clonidine hydrochloride extended-release; Clonidine transdermal system; Clorpres; Combipres 0.1/15 Tab; Dixarit Tab 0.025mg; Dom-clonidine; Duraclon; Jamp Clonidine; Kapvay; Mar-clonidine; Mint-clonidine; Nexiclon; Nexiclon XR; Ntp-clonidine; Nu-clonidine Tab 0.1mg; Nu-clonidine Tab 0.2mg; Sandoz Clonidine; Teva-clonidine

> <INTERNATIONAL_BRANDS>
Catapresan; Catapressan; Catarpres-TTS; Dixarit; Isoglaucon; Run Rui; Velaril; Winpress

> <SALTS>
Clonidine hydrochloride

$$$$