73425521
  -OEChem-02232119103D

 40 43  0     1  0  0  0  0  0999 V2000
    6.3716   -2.0838    0.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    0.5467   -0.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    0.2551   -1.5704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    1.0755    1.3731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094   -1.3647   -0.3343 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    4.2211   -0.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742    0.2628    1.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -0.4719   -0.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5058    0.7781    0.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8652   -1.6686    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020   -0.3009    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.6522    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -1.7236    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    1.9924   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    0.6036    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    0.3302   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    0.1240   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    3.2383   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    0.2893    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -0.5371   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994   -0.4939    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089   -1.4702   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -1.9646   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    1.0143    1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864   -0.7507   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    1.0053    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878   -1.3752    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -2.1168    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271    0.2878    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004    0.1098   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -3.2595   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -3.2833    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    1.8045   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    2.1509   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    0.8270    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -0.0980   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -1.7763   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827   -1.5389   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644   -2.6912   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    1.6562    2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 24  2  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  5 38  1  0  0  0  0
  6 18  3  0  0  0  0
  7 21  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
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 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
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 17 36  1  0  0  0  0
 19 20  2  0  0  0  0
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 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03263

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC#N)(C1CCC(=O)C1)N1C=C(C=N1)C1=C2C=CN=C2NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N6O/c18-5-3-15(11-1-2-13(24)7-11)23-9-12(8-22-23)16-14-4-6-19-17(14)21-10-20-16/h4,6,8-11,15H,1-3,7H2,(H,19,20,21)/t11?,15-/m1/s1

> <INCHI_KEY>
DBJFGIPGWLPPQS-JOPIAHFSSA-N

> <FORMULA>
C17H16N6O

> <MOLECULAR_WEIGHT>
320.356

> <EXACT_MASS>
320.138559159

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.016890849298247086

> <JCHEM_AVERAGE_POLARIZABILITY>
32.88992570209403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(3-oxocyclopentyl)-3-(4-{1H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile

> <JCHEM_LOGP>
0.8075879060000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.56684220915349

> <JCHEM_PKA_STRONGEST_BASIC>
5.235805354863784

> <JCHEM_POLAR_SURFACE_AREA>
100.25

> <JCHEM_REFRACTIVITY>
98.02270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$