Mrv1909 12152018132D          

 23 26  0  0  1  0            999 V2000
    2.6093   -2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -2.6361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8128   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -3.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305   -3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -3.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -5.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182   -5.5971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
 10  4  1  1  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16133

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16133

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Delgocitinib

> <SYNONYMS>
Delgocitinib

$$$$