656969
  -OEChem-10051719453D

 36 37  0     0  0  0  0  0  0999 V2000
   -4.3154   -0.4531   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408    1.7485    0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318   -0.8273   -0.4736 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3541   -2.3517   -0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    0.1229    0.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -1.1028    0.7164 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247   -1.1622   -0.4017 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9698    0.9126   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    0.1558    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -1.0749    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.4674    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    2.2953   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -0.5131   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -2.2647    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    0.5722    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    1.7961    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -0.1646   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    2.1446    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    1.1643    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892   -0.1064   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678   -1.3592   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808    3.0221    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4271   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    2.5667   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -1.5462   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -2.7615    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -2.9940    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -1.9910    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    2.5874    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    3.1742    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780    1.4716   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0921    0.3445    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7618    0.6119   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244   -1.1305   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -1.8312   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3864   -2.0945   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
DB01959

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3

> <INCHI_KEY>
MSYGAHOHLUJIKV-UHFFFAOYSA-N

> <FORMULA>
C14H15N3O4

> <MOLECULAR_WEIGHT>
289.2866

> <EXACT_MASS>
289.106255983

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.855262218554381e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.766947542227147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3,5-dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.690264922333334

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9472052721390267

> <JCHEM_POLAR_SURFACE_AREA>
87.26

> <JCHEM_REFRACTIVITY>
77.25529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$