Mrv1652310201623052D          

 26 28  0  0  1  0            999 V2000
    6.2398   -1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877   -2.3316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0203   -2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -2.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752   -3.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -4.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552   -2.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907   -0.9339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1753   -1.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -0.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456   -0.1493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0936    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485    1.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4526    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104    2.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174    2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4723    3.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793    3.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8313    2.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764    1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7694    1.7630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6383    2.8907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11961

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]1(CS(=O)(=O)N2CCC(CC2)OC2=CC=C(Cl)C=N2)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19ClN4O5S/c1-15(13(21)18-14(22)19-15)9-26(23,24)20-6-4-11(5-7-20)25-12-3-2-10(16)8-17-12/h2-3,8,11H,4-7,9H2,1H3,(H2,18,19,21,22)/t15-/m1/s1

> <INCHI_KEY>
SFJFBTPHDHUUPU-OAHLLOKOSA-N

> <FORMULA>
C15H19ClN4O5S

> <MOLECULAR_WEIGHT>
402.85

> <EXACT_MASS>
402.0764686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73151985259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-[({4-[(5-chloropyridin-2-yl)oxy]piperidin-1-yl}sulfonyl)methyl]-5-methylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-0.27969041333333416

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.797706460616737

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.879282858166855

> <JCHEM_PKA_STRONGEST_BASIC>
0.8848391688413971

> <JCHEM_POLAR_SURFACE_AREA>
117.7

> <JCHEM_REFRACTIVITY>
92.4654

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-({4-[(5-chloropyridin-2-yl)oxy]piperidin-1-ylsulfonyl}methyl)-5-methylimidazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11961

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-1236

$$$$