2151
  -OEChem-08242219313D

 28 29  0     1  0  0  0  0  0999 V2000
   -0.7605    2.3531   -0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -1.1033   -0.1081 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2204    0.0393   -0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    1.5247    0.3379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -0.6701    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    0.6673    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    1.1658   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    0.0081   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -2.2020   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -1.6422    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.1205   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -1.1346    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456    1.0903   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095   -1.1648    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -0.0522    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -3.1430   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -2.3404   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -2.0270   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -2.2066   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804   -1.1457    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -2.3502    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    2.0173   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -2.0073    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    2.5227    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3904    1.1723    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    1.9539   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -2.0510    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -0.0756    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03543

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3

> <INCHI_KEY>
RLFWWDJHLFCNIJ-UHFFFAOYSA-N

> <FORMULA>
C11H13N3O

> <MOLECULAR_WEIGHT>
203.245

> <EXACT_MASS>
203.105862051

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1738780725510321e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
21.863757106612216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.33496658466666696

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.06962187840183216

> <JCHEM_POLAR_SURFACE_AREA>
49.57

> <JCHEM_REFRACTIVITY>
60.04170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
noramidopyrine

> <JCHEM_VEBER_RULE>
0

$$$$