9815409
  -OEChem-09142214263D

 25 26  0     1  0  0  0  0  0999 V2000
   -0.9396    1.1697   -1.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    0.6281    0.8917 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -1.1820   -0.6835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -0.2511    0.6135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    1.0648   -0.8477 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    0.3007   -0.2717 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8397    0.8101    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -1.1169   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379    0.3642   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -0.3364    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    0.2103    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157   -0.2045    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225   -1.4569    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    0.9606   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    1.8682    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    0.2524    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -1.8431    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -1.4368   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    1.2146    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.3332    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -0.4077    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    0.6109    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381   -1.2812   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565   -1.7289    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340   -2.3058    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16945

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=NOC(=N1)C1CNC=NC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O/c1-2-7-11-8(13-12-7)6-3-9-5-10-4-6/h5-6H,2-4H2,1H3,(H,9,10)

> <INCHI_KEY>
IPKFWLRXFSUTDZ-UHFFFAOYSA-N

> <FORMULA>
C8H12N4O

> <MOLECULAR_WEIGHT>
180.211

> <EXACT_MASS>
180.101111022

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9995970543333853

> <JCHEM_AVERAGE_POLARIZABILITY>
18.67944189208437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1,4,5,6-tetrahydropyrimidine

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.6341115823333334

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.725534640589053

> <JCHEM_PKA_STRONGEST_BASIC>
10.394570493605144

> <JCHEM_POLAR_SURFACE_AREA>
63.31

> <JCHEM_REFRACTIVITY>
48.4202

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$