77108121
  -OEChem-07282210423D

 47 50  0     1  0  0  0  0  0999 V2000
    3.0343   -1.9556    0.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    2.0472   -1.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888    1.8711    1.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    0.8486   -0.9249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4079   -0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774    0.9046   -0.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    2.2468    0.9302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    2.3558    1.4509 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    0.0641    0.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0374   -1.3062   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    1.0641   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -0.1945   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913   -1.4202    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    1.8391   -1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536    0.0378   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -2.3203    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    1.2961    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0292   -0.8659    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538    1.5243    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419   -2.0503    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    1.0795   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    1.3827   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577   -0.2548   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7108   -1.1916   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971   -0.5393    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3034   -2.4131   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3896   -1.7605    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6428   -2.6974    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    0.1409    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -1.9307   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -1.3019   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    0.0224   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033    1.3427   -2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    2.5679   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903    2.3858   -2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6113    0.9608   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117   -3.2627    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0865   -0.6297    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073   -2.7602    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    1.0985   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5634    1.8649   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275    2.7803    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522   -0.9840   -2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    0.1814    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007   -3.1426   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6561   -1.9813    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046   -3.6481    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 42  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  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 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16875

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$