3465283
  -OEChem-10051719553D

 27 28  0     0  0  0  0  0  0999 V2000
    2.2425    2.7028    0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715   -2.6870    0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    1.0807   -0.4518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.1504   -0.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    0.6981    0.4185 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -0.7015    0.4255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -0.0084   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    0.0259    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -0.0644   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    0.6943   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848    0.0397   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -0.6775   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    1.4747    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -1.4600    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661    0.0329    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    0.8692   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391   -0.8870   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    0.9116    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -0.8480    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    0.9290   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231   -0.8358   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560    2.0307   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733    0.9119    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -0.8626    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7224    0.0446    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    1.1223    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -1.1437    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02441

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC1=NC2=C(N1)C(=O)NNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)

> <INCHI_KEY>
DQHJYYALMHIEAH-UHFFFAOYSA-N

> <FORMULA>
C9H12N4O2

> <MOLECULAR_WEIGHT>
208.2172

> <EXACT_MASS>
208.096025648

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.966738914563303

> <JCHEM_AVERAGE_POLARIZABILITY>
21.300134332565733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butyl-1H,4H,5H,6H,7H-imidazo[4,5-d]pyridazine-4,7-dione

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.015484698000000213

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.586595631183052

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.540204103382137

> <JCHEM_PKA_STRONGEST_BASIC>
0.04567988565147878

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
53.3447

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$