73425520
  -OEChem-02232119093D

 42 45  0     1  0  0  0  0  0999 V2000
   -5.6876   -2.2517    0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    0.5346    0.2427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    0.1455    1.4933 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    1.1875   -1.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    4.2060    0.4102 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699   -1.3808    0.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    0.3759   -1.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -0.4697   -0.0170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7978   -0.2954   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394   -1.6232   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2787   -1.7327   -0.6781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5309    0.7942   -0.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0543   -2.5122   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509    1.9481    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6567   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    0.3244    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    3.2103    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    0.0188    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    0.3223   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.5458    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -0.4590   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -1.5588    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -2.0558    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    1.1608   -1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -0.7993    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137    0.2205   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174    0.2560    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489   -2.1837   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -1.2609   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706    1.1033   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1251   -1.8085   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1153   -2.6940   -2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -3.4819   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857    1.6776    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    2.1319    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9725   -3.1707    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    0.9609   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -0.2739    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -1.9153    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -1.5394    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -2.8310    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    1.8660   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 24  2  0  0  0  0
  5 17  3  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  6 40  1  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
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  9 27  1  0  0  0  0
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 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
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 18 38  1  0  0  0  0
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 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03262

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PEDGDCYQFZPRCX-ABIUDSBCSA-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/C17H18N6O/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/h4,6,8-11,13,15,24H,1-3,7H2,(H,19,20,21)/t11?,13?,15-/m1/s1

> <INCHI_KEY>
PEDGDCYQFZPRCX-ABIUDSBCSA-N

> <FORMULA>
C17H18N6O

> <MOLECULAR_WEIGHT>
322.372

> <EXACT_MASS>
322.154209224

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.016890840907201474

> <JCHEM_AVERAGE_POLARIZABILITY>
34.03255845220219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.600087104333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.249148975937322

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.56675251529881

> <JCHEM_PKA_STRONGEST_BASIC>
5.23580542329942

> <JCHEM_POLAR_SURFACE_AREA>
103.41000000000001

> <JCHEM_REFRACTIVITY>
99.05080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$