3759
  -OEChem-10051719333D

 30 31  0     0  0  0  0  0  0999 V2000
    4.4542    1.2027   -0.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -1.7312    0.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    0.1314    0.6104 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    0.4594    0.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    1.1503   -0.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    0.5282   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    0.2620   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150   -0.9653   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803    1.2404    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.1234    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -0.5508    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728   -1.2144   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382    0.9914    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -0.9310    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767   -0.0428   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845   -0.2360    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266   -0.1708   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -0.0078   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    1.5957   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949    0.6604    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.7368   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668    2.2003    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    1.4308    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -1.9932    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983   -2.1702   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    1.7529    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8418   -0.4300    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9667    0.4478    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7525   -1.2075   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111    0.1494   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01247

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)

> <INCHI_KEY>
XKFPYPQQHFEXRZ-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O2

> <MOLECULAR_WEIGHT>
231.2505

> <EXACT_MASS>
231.100776675

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00031063821280695984

> <JCHEM_AVERAGE_POLARIZABILITY>
24.1515381789703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.4255166486666668

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.42147329378685

> <JCHEM_PKA_STRONGEST_BASIC>
2.8333085985083946

> <JCHEM_POLAR_SURFACE_AREA>
67.16

> <JCHEM_REFRACTIVITY>
74.78030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$