972
  Mrv0541 02231215082D          

 27 30  0  0  1  0            999 V2000
    2.0447   -3.0338    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    1.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    2.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    0.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546    1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546   -0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021   -0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00972

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3

> <INCHI_KEY>
MBUVEWMHONZEQD-UHFFFAOYSA-N

> <FORMULA>
C22H24ClN3O

> <MOLECULAR_WEIGHT>
381.898

> <EXACT_MASS>
381.160790112

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.986884293709367

> <JCHEM_AVERAGE_POLARIZABILITY>
41.53929134532195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.041263461333334

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.8764745367095

> <JCHEM_POLAR_SURFACE_AREA>
35.910000000000004

> <JCHEM_REFRACTIVITY>
110.51540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00972

> <SECONDARY_ACCESSION_NUMBERS>
APRD00813

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Azelastine

> <SYNONYMS>
4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1-(2H)-phthalazinone; Azelastina; Azelastine; Azélastine; Azelastinum

> <PRODUCTS>
Apo-azelastine/fluticasone; Astelin; Astepro; Astepro Allergy; Azelastine; Azelastine HCl Nasal; Azelastine Hydrochloride; Azelastine Hydrochloride Ophthalmic Solution 0.05%; Azelastine Hydrochloride and Fluticasone Propionate; Azelastine hydrochloride and Fluticasone propionate; Children Astepro Allergy; Dymista; Mylan-azelastine/fluticasone; Optivar; Ticalast

> <INTERNATIONAL_BRANDS>
Astepro Allergy

> <SALTS>
Azelastine hydrochloride

$$$$