3748
  -OEChem-10131912403D

 26 26  0     0  0  0  0  0  0999 V2000
    0.4455   -1.6818    0.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    0.2441    0.7427 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.5047    0.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265    0.4888   -0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    0.5397   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -0.3758   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7346    0.3642   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -0.5261    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -0.1709    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -1.1517   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375    1.1277    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -0.7701   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533    1.4072    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299    1.5828   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.8465    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -0.2307   -2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -1.4330   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -0.1735   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    1.0364    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845    0.5932   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -0.6628    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    1.4416    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -2.1789   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    1.9219    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   -1.4908   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    2.4088    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04818

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NNC(=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)

> <INCHI_KEY>
NYMGNSNKLVNMIA-UHFFFAOYSA-N

> <FORMULA>
C9H13N3O

> <MOLECULAR_WEIGHT>
179.219

> <EXACT_MASS>
179.105862053

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.194048913077708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(propan-2-yl)pyridine-4-carbohydrazide

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.3067970353333334

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.657229678949943

> <JCHEM_PKA_STRONGEST_BASIC>
3.8240753556173495

> <JCHEM_POLAR_SURFACE_AREA>
54.02

> <JCHEM_REFRACTIVITY>
60.9585

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$