2176
  -OEChem-07282210543D

 52 54  0     1  0  0  0  0  0999 V2000
    2.0288   -1.5834    1.5775 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    1.0660   -1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -0.5393    2.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -2.7854    2.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    2.0212   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427   -0.4381   -2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653    2.6817    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    4.1881    0.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -2.0198    0.2797 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6365   -1.4270   -0.0809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -2.1172    0.8578 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   -0.8141    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -0.1147   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -0.9086   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673   -0.0165   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -0.9332    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    0.4945   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -3.2819   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -0.8933   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560   -0.3230    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    0.3901   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    2.2165   -1.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7680    3.3321   -2.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419   -1.5696   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -1.1317   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961    3.0780    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0090   -1.2678   -1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   -2.2334    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7319   -1.8282   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    3.6765    1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103    3.0815    2.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -1.4819    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    1.0518   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -4.1205    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -3.2060   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -3.5014   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6878   -0.4005    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    0.8657   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452    2.4833   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -1.7627    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    3.3486   -2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    4.3271   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    3.1716   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -0.6891   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -0.9382   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5512   -2.6764    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078   -1.9440   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    4.5341    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    4.0040    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522    3.8166    2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645    2.7317    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    2.2112    2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6 19  2  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  8 26  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 10 40  1  0  0  0  0
 11 24  1  0  0  0  0
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 12 16  2  0  0  0  0
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 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 27 29  2  0  0  0  0
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 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
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 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16877

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)C2=CC=CC=C12)C(=O)NC1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24)

> <INCHI_KEY>
LSNWBKACGXCGAJ-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O7S

> <MOLECULAR_WEIGHT>
447.46

> <EXACT_MASS>
447.110021202

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008825804348362558

> <JCHEM_AVERAGE_POLARIZABILITY>
43.80939425654516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-({2-methyl-1,1-dioxo-3-[(pyridin-2-yl)carbamoyl]-2H-1lambda6,2-benzothiazin-4-yl}oxy)ethyl carbonate

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.168046573333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.601400384577458

> <JCHEM_PKA_STRONGEST_BASIC>
3.958296779555964

> <JCHEM_POLAR_SURFACE_AREA>
124.13000000000002

> <JCHEM_REFRACTIVITY>
113.26249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e-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

$$$$