242831
  -OEChem-10051720223D

 19 20  0     0  0  0  0  0  0999 V2000
   -0.6690   -2.5961   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    1.4013    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -0.7306    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    1.2654   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    0.8416    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -0.5532    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -1.3734    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    0.5767    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    1.0384   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -0.3516   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    2.4099    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    2.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -2.2333   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    1.6586   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -0.8105   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    2.2792   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180    0.7778   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03780

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=CC=CC=C2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)

> <INCHI_KEY>
SDTFBAXSPXZDKC-UHFFFAOYSA-N

> <FORMULA>
C8H7N3O

> <MOLECULAR_WEIGHT>
161.1607

> <EXACT_MASS>
161.058911861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.06018018030485035

> <JCHEM_AVERAGE_POLARIZABILITY>
15.706292864286334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.4970616343333333

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.418522231098395

> <JCHEM_PKA_STRONGEST_BASIC>
5.805963220414361

> <JCHEM_POLAR_SURFACE_AREA>
67.47999999999999

> <JCHEM_REFRACTIVITY>
46.188700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$