Mrv1909 10132017492D          

 25 28  0  0  0  0            999 V2000
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   -0.1435   -1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -5.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -6.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -6.0603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -6.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -5.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
  9 23  1  0  0  0  0
  4 24  2  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03213

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NN2C(C=CC=C2C2=CC=C(CN3CCS(=O)(=O)CC3)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O2S/c18-17-19-16-3-1-2-15(22(16)20-17)14-6-4-13(5-7-14)12-21-8-10-25(23,24)11-9-21/h1-7H,8-12H2,(H2,18,20)

> <INCHI_KEY>
BYWJAVQGRJEEHH-UHFFFAOYSA-N

> <FORMULA>
C17H19N5O2S

> <MOLECULAR_WEIGHT>
357.43

> <EXACT_MASS>
357.125946046

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9967572123464818

> <JCHEM_AVERAGE_POLARIZABILITY>
37.56123222085657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-{2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl}phenyl)methyl]-1lambda6-thiomorpholine-1,1-dione

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.1836472409999992

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.283549975925826

> <JCHEM_PKA_STRONGEST_BASIC>
3.4101828371274783

> <JCHEM_POLAR_SURFACE_AREA>
93.58999999999999

> <JCHEM_REFRACTIVITY>
108.55630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-{2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl}phenyl)methyl]-1lambda6-thiomorpholine-1,1-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03213

> <NAME>
GS-829845

> <UNII>
XHF94L8HXD

$$$$