3671
  -OEChem-10051720463D

 35 36  0     0  0  0  0  0  0999 V2000
    2.5656    0.4940   -0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.7845    0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -1.8839    0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -0.0030   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -2.3364    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -1.4012   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    0.3811   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880    2.3179    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    0.8656   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -3.3231   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049   -3.1339    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312    1.6283   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    2.4842    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    3.3561   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -0.7464    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    1.6534   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    0.4319    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -1.7722   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671    2.5002    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -3.9917   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -3.9396   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -2.7798   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -2.4545    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -3.7498    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -3.7951    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    2.5630   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    2.3594    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    1.7364    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    3.4767    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    4.3721   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    3.2592   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599    3.2276   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -1.6920    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    2.5898   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    0.4977    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05266

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3

> <INCHI_KEY>
ZJVFLBOZORBYFE-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O

> <MOLECULAR_WEIGHT>
230.3055

> <EXACT_MASS>
230.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.093511338392255e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
26.310487277376584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.679244931333334

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.554261105956606

> <JCHEM_PKA_STRONGEST_BASIC>
1.8508814346719697

> <JCHEM_POLAR_SURFACE_AREA>
34.370000000000005

> <JCHEM_REFRACTIVITY>
79.375

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$