751
  Mrv0541 02231214582D          

 19 22  0  0  1  0            999 V2000
    3.5990   -0.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -1.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -1.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826    0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00751

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)

> <INCHI_KEY>
WHWZLSFABNNENI-UHFFFAOYSA-N

> <FORMULA>
C16H15N3

> <MOLECULAR_WEIGHT>
249.3104

> <EXACT_MASS>
249.126597495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9831695427491423

> <JCHEM_AVERAGE_POLARIZABILITY>
27.328637193742555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-diazatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.073111085666667

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.766532501729468

> <JCHEM_POLAR_SURFACE_AREA>
41.62

> <JCHEM_REFRACTIVITY>
76.90140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00751

> <SECONDARY_ACCESSION_NUMBERS>
APRD00043

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Epinastine

> <SYNONYMS>
(±)-epinastine; 3-amino-9,13b-dihydro-1H-dibenz(c,f)imidazo(1,5-a)azepine; Epinastin; Epinastina; Epinastine; épinastine; Epinastinum

> <PRODUCTS>
Elestat; Epinastine; Epinastine HCl; Epinastine Hydrochloride

> <INTERNATIONAL_BRANDS>
Alegain; Alenapion; Alesion; Alesiotec; Alket; Allernothin; Allerstin; Alpeed; Aplatin; Aresten; Asmot; Atergit; Azusaleon; Elpinan; Epinazion; Epioftal; Flurinol; Helvottz; Kai lai Zhi; Pinasion; Purivist; Relenastine; Relestat; Talerc; Timkent; Yupitel

> <SALTS>
Epinastine hydrochloride

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