2264
  -OEChem-07182215193D

 44 47  0     1  0  0  0  0  0999 V2000
    1.8741   -4.2541   -0.0868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    1.3430   -1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    1.6126   -0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    2.4380    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667   -0.6275    0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -0.3638   -0.3530 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    0.3073    0.4040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288    1.1341    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843    0.1962   -0.5938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7295    1.8139    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742    0.2916    1.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -0.8991   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561    0.7348   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038   -0.6916    1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    0.2671   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -0.4435   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    0.2472   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -1.8347   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -0.4388    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -2.5323   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -1.8404    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    2.2242   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    1.6879    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -0.3720    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    1.8791    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202    0.7875   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291    2.4437    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348    2.4675   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -0.2561    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    0.9457    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248   -0.9528   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660   -1.8964   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7012    0.9162    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9963    0.8089   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6018   -1.7135    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7876   -0.4808    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322   -1.1985    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -2.4011   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -2.4132    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    3.2866   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    2.1577   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1858   -0.9184    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    0.3434    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   -1.0562    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
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  6 37  1  0  0  0  0
  7 19  1  0  0  0  0
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  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
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 24 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16837

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)COC2=C(C=C(Cl)C=C12)C(=O)NC1CN2CCC1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)

> <INCHI_KEY>
WUKZPHOXUVCQOR-UHFFFAOYSA-N

> <FORMULA>
C17H20ClN3O3

> <MOLECULAR_WEIGHT>
349.82

> <EXACT_MASS>
349.1193192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.833687257439899

> <JCHEM_AVERAGE_POLARIZABILITY>
35.88917159052622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.6726900476666661

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.510593019459877

> <JCHEM_PKA_STRONGEST_BASIC>
7.700077800259052

> <JCHEM_POLAR_SURFACE_AREA>
61.88

> <JCHEM_REFRACTIVITY>
90.69119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-carbamoyl-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-2-yl}-1H-pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$