75593308
  -OEChem-09082314493D

 42 45  0     0  0  0  0  0  0999 V2000
    2.6407    1.4376    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -1.3263   -0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -0.8839   -0.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -2.4934   -0.1768 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610   -0.9456   -0.0276 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327   -1.1479   -0.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -0.0614   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498   -0.0242   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -1.3687   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    0.7820    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994    0.1266   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -1.0049   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489    0.3278    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391    1.0754    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359    0.0902    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167    0.3688    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -2.2531   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    0.2888   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705    1.5499   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8797   -0.5539    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    2.5369    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1261    0.7940    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7231    1.8903   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2323   -0.2137    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6540    1.0084    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    1.8613    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -2.1395   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606    1.1413    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -1.7608   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -3.1543   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682   -1.7549   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    2.8132    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    2.9146   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    3.0549    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681    2.2529   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838   -1.5080    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3315    1.3472    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8115   -0.0590    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3559    1.4464   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0519    2.8411   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9571   -0.8987    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7070    1.2735    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 26  1  0  0  0  0
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 17 30  1  0  0  0  0
 19 23  1  0  0  0  0
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 22 37  1  0  0  0  0
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 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18041

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(C)C(=NN1)C(=O)NC1=CN=C2NC(=CC2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N5O/c1-11-12(2)23-24-17(11)19(25)21-15-8-14-9-16(22-18(14)20-10-15)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,22)(H,21,25)(H,23,24)

> <INCHI_KEY>
NVSHVYGIYPBTEZ-UHFFFAOYSA-N

> <FORMULA>
C19H17N5O

> <MOLECULAR_WEIGHT>
331.379

> <EXACT_MASS>
331.143310187

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8428136253533214

> <JCHEM_AVERAGE_POLARIZABILITY>
37.356885661093145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dimethyl-N-{2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl}-1H-pyrazole-3-carboxamide

> <JCHEM_LOGP>
3.283925758333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.238031107796287

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.84712752037263

> <JCHEM_PKA_STRONGEST_BASIC>
2.5500755811279237

> <JCHEM_POLAR_SURFACE_AREA>
86.46000000000001

> <JCHEM_REFRACTIVITY>
98.9937

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethyl-N-{2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl}-1H-pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$