3698
  -OEChem-10051719353D

 23 24  0     0  0  0  0  0  0999 V2000
   -4.1581    0.6365   -0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379    1.5130   -0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -1.9107    0.3403 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438   -0.1678    0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    0.1559   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    0.0439   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -0.9820    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    1.3575   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -0.8794    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    0.4783   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -1.1336   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.1158    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -1.1882   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    0.9607    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -1.9530    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    2.2748   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    2.4475   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -1.9943   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    2.0511    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822   -2.0821   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633    1.7642    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -2.8461    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -1.7396    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01427

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RNLQIBCLLYYYFJ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1=CC(=CNC1=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)

> <INCHI_KEY>
RNLQIBCLLYYYFJ-UHFFFAOYSA-N

> <FORMULA>
C10H9N3O

> <MOLECULAR_WEIGHT>
187.198

> <EXACT_MASS>
187.074561925

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0072095201412021625

> <JCHEM_AVERAGE_POLARIZABILITY>
18.935756937355613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-1,6-dihydro-[3,4'-bipyridin]-6-one

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.568917207

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.006509448944831

> <JCHEM_PKA_STRONGEST_BASIC>
4.866990475478802

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
53.89030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$