UI2
  Mrv0541 02231217232D          

 20 22  0  0  0  0            999 V2000
   -1.1368   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    0.6868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    0.6868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    1.9243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    0.6868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -0.5507    0.0000 N   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
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04059

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC2=C(C=CC=C2NC2=NC=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)

> <INCHI_KEY>
GRQLDCHTDNYVQI-UHFFFAOYSA-N

> <FORMULA>
C15H13N5

> <MOLECULAR_WEIGHT>
263.2972

> <EXACT_MASS>
263.117095441

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999658259773578

> <JCHEM_AVERAGE_POLARIZABILITY>
28.370087554171775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(pyrimidin-2-yl)amino]naphthalene-2-carboximidamide

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.9307117060755872

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.715578982579311

> <JCHEM_PKA_STRONGEST_BASIC>
11.246658435250637

> <JCHEM_POLAR_SURFACE_AREA>
87.68

> <JCHEM_REFRACTIVITY>
89.2772

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04059

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03179

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-(Pyrimidin-2-Ylamino)Naphthalene-2-Carboximidamide

$$$$