Mrv1652309181718032D          

 23 25  0  0  0  0            999 V2000
   -3.5045    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    0.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    1.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    0.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -0.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    4.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6 10  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 19  2  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13349

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCN1N=C(CC2=CC=CC=C2)C2=C(C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

> <INCHI_KEY>
LCAAMXMULMCKLJ-UHFFFAOYSA-N

> <FORMULA>
C19H21N3O

> <MOLECULAR_WEIGHT>
307.397

> <EXACT_MASS>
307.168462308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.342223334993236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-benzyl-2-[2-(dimethylamino)ethyl]-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.9116945093333344

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.054877348923917

> <JCHEM_POLAR_SURFACE_AREA>
35.91

> <JCHEM_REFRACTIVITY>
93.63400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
talastine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13349

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Talastine

> <SYNONYMS>
Talastine

$$$$