Mrv1572002221622402D          

 15 17  0  0  0  0            999 V2000
    0.0000   -1.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
 15  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 13  8  2  0  0  0  0
 12  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11561

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2C=CC=CC2=NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)

> <INCHI_KEY>
XJGFWWJLMVZSIG-UHFFFAOYSA-N

> <FORMULA>
C13H10N2

> <MOLECULAR_WEIGHT>
194.237

> <EXACT_MASS>
194.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.310745214692144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
acridin-9-amine

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.6773015996666665

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.294145710873659

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
60.757900000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-aminoacridine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11561

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aminacrine

> <SYNONYMS>
10-amino-5-azaanthracene; 5-aminoacridine; 9-acridinamine; 9AA; Aminacrin; Aminacrine; Aminoacridina; Aminoacridine; Aminoacridinum

> <SALTS>
Aminacrine hydrochloride

$$$$