121488186
  -OEChem-05201910473D

 44 45  0     0  0  0  0  0  0999 V2000
    1.9892   -0.5053    1.7786 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    2.3442   -0.1049 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558    1.7876   -0.3665 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    1.3736    1.5399 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7209    0.1365   -0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8043   -1.2520   -0.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262   -1.6808   -0.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8407    1.5406    1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -1.9461    0.3404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -1.1322    1.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059   -1.0311   -0.6522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690    1.3490   -0.5990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0484    3.6850   -0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -1.5973    1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -0.9781   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -0.4425    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -0.7547   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219    0.4665    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.4813    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -0.9304    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -3.3782    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861   -0.1391    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.7632   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941   -0.1544   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622   -0.4622   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5141    1.8216    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3469    2.7102   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875    1.4140    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598   -0.6606    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -2.3822    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    0.6762   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    0.6704    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   -3.8492   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899   -3.5598   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254   -3.8109    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -0.9992    2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981    0.0934    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -1.0021   -2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -0.4706   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    1.6120   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0564    2.0852   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7081    3.2348   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6991    3.2044    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6194    4.2812   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  2  0  0  0  0
  7 19  2  0  0  0  0
  8 26  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  1  0  0  0  0
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 12 40  1  0  0  0  0
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 17 23  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
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 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15079

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CC(=O)NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2)C(=O)CNC(=O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C15H16F3N5O4S/c1-23(13(26)6-20-11(24)5-19)7-12(25)22-14-21-9-3-2-8(4-10(9)28-14)27-15(16,17)18/h2-4H,5-7,19H2,1H3,(H,20,24)(H,21,22,25)

> <INCHI_KEY>
YBZSGIWIPOUSHY-UHFFFAOYSA-N

> <FORMULA>
C15H16F3N5O4S

> <MOLECULAR_WEIGHT>
419.38

> <EXACT_MASS>
419.087509678

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.38170431706688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-{[methyl({[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl}methyl)carbamoyl]methyl}acetamide

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
-0.04234940738773838

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.111849545929923

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5012005014481185

> <JCHEM_PKA_STRONGEST_BASIC>
8.10607924185062

> <JCHEM_POLAR_SURFACE_AREA>
126.64999999999999

> <JCHEM_REFRACTIVITY>
88.39869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$