449088
  -OEChem-10051719593D

 30 32  0     0  0  0  0  0  0999 V2000
   -0.6711   -1.5561    0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887    1.5787   -0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    1.9278   -0.2956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332    0.6969   -0.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -0.4280    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -0.4084   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231   -1.6828   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    0.2745    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -0.2675    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    0.7972   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -0.4413    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -0.2584    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664   -1.3391   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    0.9990    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7462   -1.1626   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    1.1754    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3078    0.0946   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175   -0.3819    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887   -0.3338   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581    0.0807   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323   -2.0453   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576   -2.4641    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -1.2910    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009    2.2839   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    1.5602   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490   -2.3260   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    1.8610    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833   -2.0038   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278    2.1523    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821    0.2316   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02647

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(NC1=CC(=NN1)C1CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)

> <INCHI_KEY>
LUCORKWTQSQFFU-UHFFFAOYSA-N

> <FORMULA>
C13H13N3O

> <MOLECULAR_WEIGHT>
227.2618

> <EXACT_MASS>
227.105862053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.189756042412112e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
24.78914381332084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-cyclopropyl-1H-pyrazol-5-yl)benzamide

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.3697720139999996

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.07494674968257

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67425803410297

> <JCHEM_PKA_STRONGEST_BASIC>
3.0533926114508523

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
66.52290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$