3DE
  Mrv0541 02241213102D          

 18 19  0  0  0  0            999 V2000
    1.1583    0.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    1.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583    0.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -1.1927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6104   -0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937   -0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458   -1.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -1.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -3.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    1.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
DB07051

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(C)N([NH+]=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3/p+1

> <INCHI_KEY>
BUIZDUYEIRRDAV-UHFFFAOYSA-O

> <FORMULA>
C14H17N2O2

> <MOLECULAR_WEIGHT>
245.297

> <EXACT_MASS>
245.129002798

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.235205164700067e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
27.547444449579107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(ethoxycarbonyl)-3,5-dimethyl-1-phenyl-1H-pyrazol-2-ium

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
2.7502807330000008

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.965450559206871

> <JCHEM_POLAR_SURFACE_AREA>
45.370000000000005

> <JCHEM_REFRACTIVITY>
92.14690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07051

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

$$$$