Mrv0541 08221313372D          

 28 30  0  0  0  0            999 V2000
    3.2362   -3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    2.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    2.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    3.0674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    0.1799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -2.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -0.6451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -1.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  4  1  0  0  0  0
 14 12  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18  5  1  0  0  0  0
 18 12  1  0  0  0  0
 19  6  2  0  0  0  0
 20  7  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 21  2  0  0  0  0
 25  1  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000013

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClN3O.ClH/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;1H

> <INCHI_KEY>
YEJAJYAHJQIWNU-UHFFFAOYSA-N

> <FORMULA>
C22H25Cl2N3O

> <MOLECULAR_WEIGHT>
418.359

> <EXACT_MASS>
417.137467851

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.986884293709367

> <JCHEM_AVERAGE_POLARIZABILITY>
42.040824128345065

> <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 hydrochloride

> <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>
35.91

> <JCHEM_REFRACTIVITY>
110.51539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000013

> <NAME>
Azelastine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00972

> <DRUG_NAME>
Azelastine

> <CAS_NUMBER>
79307-93-0

> <UNII>
0L591QR10I

$$$$