Mrv1909 07282214422D          

 28 31  0  0  1  0            999 V2000
    1.8198    0.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.0319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    1.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483    0.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808    0.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    1.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -0.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -0.0150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8701   -0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.9419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    0.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -1.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 16 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 20  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26 19  2  0  0  0  0
 18 27  1  0  0  0  0
 17 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16875

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=CC=CC=C2OC[C@H](NC(=O)C2=NNC(CC3=CC=CC=C3)=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1

> <INCHI_KEY>
LYPAFUINURXJSG-AWEZNQCLSA-N

> <FORMULA>
C20H19N5O3

> <MOLECULAR_WEIGHT>
377.404

> <EXACT_MASS>
377.148789492

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.24557273224659434

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80407658228061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.0234528746666673

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.975449169440948

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.838089482779717

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4553518380819346

> <JCHEM_POLAR_SURFACE_AREA>
100.21000000000001

> <JCHEM_REFRACTIVITY>
103.4354

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16875

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK-2982772

$$$$