382
  Mrv0541 02231214382D          

 15 17  0  0  0  0            999 V2000
    3.6958   -1.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899    0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00382

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2CCCCC2=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)

> <INCHI_KEY>
YLJREFDVOIBQDA-UHFFFAOYSA-N

> <FORMULA>
C13H14N2

> <MOLECULAR_WEIGHT>
198.2637

> <EXACT_MASS>
198.115698458

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9890007116781524

> <JCHEM_AVERAGE_POLARIZABILITY>
22.793491506483036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,4-tetrahydroacridin-9-amine

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.628144685

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.953831978668072

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
61.73810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00382

> <SECONDARY_ACCESSION_NUMBERS>
APRD00690

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Tacrine

> <SYNONYMS>
1,2,3,4-tetrahydro-9-acridinamine; 1,2,3,4-tetrahydro-9-aminoacridine; 1,2,3,4-tetrahydroacridin-9-amine; 5-amino-6,7,8,9-tetrahydroacridine; 9-amino-1,2,3,4-tetrahydroacridine; Tacrin; Tacrine; Tacrinum; Tetrahydroaminacrine; Tetrahydroaminoacridine; THA

> <PRODUCTS>
Cognex

> <INTERNATIONAL_BRANDS>
Talem

> <SALTS>
Tacrine Hydrochloride

$$$$