HBN
  Mrv0541 02231215502D          

 22 24  0  0  0  0            999 V2000
   -1.7400    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -1.4536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -0.6286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4034   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005   -0.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -1.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  6  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01938

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(CC1=CN=CN1)C(=O)NC1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/t15-/m1/s1

> <INCHI_KEY>
DKDILZBBFKZMRO-OAHLLOKOSA-N

> <FORMULA>
C16H16N4O

> <MOLECULAR_WEIGHT>
280.3244

> <EXACT_MASS>
280.132411154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1836546281065874

> <JCHEM_AVERAGE_POLARIZABILITY>
30.4585073593768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-(1H-imidazol-5-yl)-N-(naphthalen-2-yl)propanamide

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.0742233419999998

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.402219810587418

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.745213771563051

> <JCHEM_PKA_STRONGEST_BASIC>
8.01162261983542

> <JCHEM_POLAR_SURFACE_AREA>
83.8

> <JCHEM_REFRACTIVITY>
82.7865

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01938

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01699

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Histidine Beta Naphthylamide

$$$$