1616
  -OEChem-10051720303D

 22 23  0     0  0  0  0  0  0999 V2000
   -1.8165    2.3384   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -2.9388    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    0.2247    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.1332    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    2.8378    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -1.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -0.8118   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    1.4289    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -1.3377   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022    1.1295    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -0.4788   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -1.7218   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    0.9016   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -2.4131   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    1.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    0.5347   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -1.6945    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    3.2816    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    3.4128    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -2.0100   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567   -0.3871   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04169

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC(N)=C2C(=O)NNC(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4O2/c9-3-1-4-6(5(10)2-3)8(14)12-11-7(4)13/h1-2H,9-10H2,(H,11,13)(H,12,14)

> <INCHI_KEY>
BAOICLZZDLLDRL-UHFFFAOYSA-N

> <FORMULA>
C8H8N4O2

> <MOLECULAR_WEIGHT>
192.1747

> <EXACT_MASS>
192.06472552

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013914099880044896

> <JCHEM_AVERAGE_POLARIZABILITY>
17.821867647916676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-diamino-1,2,3,4-tetrahydrophthalazine-1,4-dione

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-0.8924865439999998

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.212087680298744

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.848692508778463

> <JCHEM_PKA_STRONGEST_BASIC>
2.7970677361511576

> <JCHEM_POLAR_SURFACE_AREA>
110.24000000000001

> <JCHEM_REFRACTIVITY>
52.015600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$