4487
  -OEChem-10301916313D

 39 41  0     1  0  0  0  0  0999 V2000
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   -2.1501   -0.1840   -0.1816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    0.1487    0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327    0.2322   -0.7059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077   -1.5190    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -0.3159    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    0.5866   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    0.2984   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -2.5821   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -2.7769    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    1.5391   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502   -0.4629    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -0.6192   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323    2.0138   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570    0.0117    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0981    1.2501    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    0.0735   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    1.1386    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -0.3529   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    1.7667    0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612    1.2796    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -2.3606   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8451   -1.1863   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2464    1.7334    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 15  2  0  0  0  0
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 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13407

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N(C(=O)C(NC(=O)C2=CC=CN=C2)=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)

> <INCHI_KEY>
BRZANEXCSZCZCI-UHFFFAOYSA-N

> <FORMULA>
C17H16N4O2

> <MOLECULAR_WEIGHT>
308.341

> <EXACT_MASS>
308.127325771

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.76380568954865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)pyridine-3-carboxamide

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.7903151990000004

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.558340865627377

> <JCHEM_PKA_STRONGEST_BASIC>
3.59049410427275

> <JCHEM_POLAR_SURFACE_AREA>
65.54

> <JCHEM_REFRACTIVITY>
87.99910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elamipretide

> <JCHEM_VEBER_RULE>
0

$$$$