73425533
  -OEChem-02232118553D

 42 45  0     1  0  0  0  0  0999 V2000
    4.6855   -0.3908   -1.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -0.1212    0.5443 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    0.1826    1.8463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486    2.0479    0.5481 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -3.8657    0.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -0.8433   -1.0296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407    1.4605   -0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738    0.4669    0.1833 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8327    0.1131   -0.4225 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1114    1.7766   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -0.6033    0.0175 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5436    1.4611   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    2.4827   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -1.9303    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    0.0466   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327    0.4910    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.0121    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.5559    1.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    0.7927    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -0.1726   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    0.2331   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -1.5427   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517   -1.9292   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306    2.3004    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    0.6869    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887   -0.6171    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    2.3974    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.5904   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113   -0.7856   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    1.6843    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3423    1.5033   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    2.8207   -1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539    3.3669   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -1.7835    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045   -2.2642    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778   -0.5415   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -0.1580   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    0.8589    2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -2.1876   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1497   -0.8379   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994   -2.8794   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717    3.3153    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  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
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03261

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC#N)(C1CCCC1O)N1C=C(C=N1)C1=C2C=CN=C2NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N6O/c18-6-4-14(12-2-1-3-15(12)24)23-9-11(8-22-23)16-13-5-7-19-17(13)21-10-20-16/h5,7-10,12,14-15,24H,1-4H2,(H,19,20,21)/t12?,14-,15?/m1/s1

> <INCHI_KEY>
YIOHYHBNMPEYIR-HNFVBEJKSA-N

> <FORMULA>
C17H18N6O

> <MOLECULAR_WEIGHT>
322.372

> <EXACT_MASS>
322.154209224

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01689080503786314

> <JCHEM_AVERAGE_POLARIZABILITY>
33.985118698327895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.6416438313333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.887632923091472

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.566630591335759

> <JCHEM_PKA_STRONGEST_BASIC>
5.235804866778149

> <JCHEM_POLAR_SURFACE_AREA>
103.41000000000001

> <JCHEM_REFRACTIVITY>
98.95200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

$$$$