50914062
  -OEChem-12152013133D

 41 44  0     1  0  0  0  0  0999 V2000
    1.6767   -1.5594   -0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338    0.5754   -0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215    0.5653   -0.9753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344   -0.6782   -1.8448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773   -0.3499    1.7357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3999   -1.2146   -0.5118 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -3.9232    0.7443 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    1.4955   -0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3454    2.6134    0.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3089    1.4843   -2.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    1.6188    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    1.2198    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    0.5158   -2.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091    3.1947    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -0.7910    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -0.0156   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142   -1.3125    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    0.0721    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -0.5436    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    0.6515    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -2.7659    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -1.2291   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.3763    2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    3.4328   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116    2.4824   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    1.1900   -2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    1.7051   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    1.5373    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    0.5796    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    2.1636    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -0.5012   -2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    0.8201   -3.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    3.8345    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    2.4181    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    3.8153    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172   -0.8794    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091   -1.0034   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    1.2298    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -1.7528   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -0.6889    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    0.6359    3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  5 40  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  2  0  0  0  0
  7 21  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16133

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1CN(C(=O)CC#N)[C@]11CCN(C1)C1=C2C=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1

> <INCHI_KEY>
LOWWYYZBZNSPDT-ZBEGNZNMSA-N

> <FORMULA>
C16H18N6O

> <MOLECULAR_WEIGHT>
310.361

> <EXACT_MASS>
310.154209224

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7203741970463347

> <JCHEM_AVERAGE_POLARIZABILITY>
32.55994189307836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3S,4R)-3-methyl-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,6-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.6539059996666661

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.561878465870999

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.139536719670371

> <JCHEM_PKA_STRONGEST_BASIC>
6.4348663369118695

> <JCHEM_POLAR_SURFACE_AREA>
88.91000000000001

> <JCHEM_REFRACTIVITY>
85.8862

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$