P4A
  Mrv0541 02241214022D          

 22 24  0  0  0  0            999 V2000
    0.4339    2.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.8396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -1.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    1.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -1.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -2.3684    0.0000 C   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
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08356

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)C1=C(C)NN=C1C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)

> <INCHI_KEY>
GSBFARPNIZUMHA-UHFFFAOYSA-N

> <FORMULA>
C17H16N2O3

> <MOLECULAR_WEIGHT>
296.3205

> <EXACT_MASS>
296.116092388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0387597150966496

> <JCHEM_AVERAGE_POLARIZABILITY>
31.07415530403974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.3924902716666665

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.851020139820061

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.415370454263636

> <JCHEM_PKA_STRONGEST_BASIC>
2.5582625323890573

> <JCHEM_POLAR_SURFACE_AREA>
78.37

> <JCHEM_REFRACTIVITY>
85.22050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08356

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

$$$$