10618
  -OEChem-08242219293D

 31 32  0     1  0  0  0  0  0999 V2000
    0.8448   -2.0780    0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    1.3810    0.1129 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0173    0.1338    0.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928   -0.8669   -0.4009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    1.1416   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -0.1674   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573   -0.8623    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -0.0329    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    2.4163    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    2.2657   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -1.2494    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    1.0185   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -2.1815    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977   -1.4130    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901    0.8551   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835   -0.3607   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    3.4071    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    2.3037    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    2.3957    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    1.9143   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    2.8333    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    2.9464   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113   -0.3260   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -2.0822    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    1.9677   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152   -2.3908    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -2.9570   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -2.2456    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611   -2.3574    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    1.6712   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572   -0.4881   -0.3188 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 13  1  0  0  0  0
  4 23  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 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 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 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00001

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC1=C(C)N(C)N(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3

> <INCHI_KEY>
JILCEWWZTBBOFS-UHFFFAOYSA-N

> <FORMULA>
C12H15N3O

> <MOLECULAR_WEIGHT>
217.267

> <EXACT_MASS>
217.121512117

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9419361904158867

> <JCHEM_AVERAGE_POLARIZABILITY>
23.987049354557378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.7675469783333331

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.2366939171228797

> <JCHEM_POLAR_SURFACE_AREA>
35.58

> <JCHEM_REFRACTIVITY>
64.81630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
noramidopyrine

> <JCHEM_VEBER_RULE>
1

$$$$