145722633
  -OEChem-12152013183D

 47 49  0     1  0  0  0  0  0999 V2000
    1.6561   -1.2953    0.5977 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298   -2.4116    0.1588 F  -1  0  0  0  0  0  0  0  0  0  0  0
    6.4274    0.7681    0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2116    0.3426    0.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958    1.0742   -0.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1555    0.8015    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8276   -0.8957   -0.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043   -0.3009   -0.5816 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0000   -0.5062   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -0.1128    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712    0.8711    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817    1.0980   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -0.2470    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    2.0858   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    2.2123   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727   -1.6162   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -0.1271    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -0.5253    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259    0.1782   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    0.2563    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131    0.5932   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -0.2055    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1829   -1.1636   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4642   -0.5126   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5250   -1.5239   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8410    1.1134   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8892    0.0491    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757    0.3583   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4170   -1.0543   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408   -1.0789    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -1.2001    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    2.9486   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    3.1659   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5209   -2.1515   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1022   -1.4558   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955   -1.5624    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7692    1.1750    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    1.2986   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433    1.6365   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -1.2442    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499   -1.9565   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8106   -2.5689   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6307    2.1770    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0269   -1.8751    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8522   -0.4710    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8983    0.7491   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8081    0.6164    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 37  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  2  0  0  0  0
  6 24  2  0  0  0  0
  6 26  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
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 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  2  0  0  0  0
 20 22  1  0  0  0  0
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 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  ISO  1   2  18
M  END
> <DATABASE_ID>
DB16297

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC1=CC=C(\C=C\C=C\C2=NC3=C(S2)C=C(OCC(O)C[18F])C=C3)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20FN3O2S/c1-22-19-9-6-14(12-23-19)4-2-3-5-20-24-17-8-7-16(10-18(17)27-20)26-13-15(25)11-21/h2-10,12,15,25H,11,13H2,1H3,(H,22,23)/b4-2+,5-3+/i21-1

> <INCHI_KEY>
XXNYLYXTRMQXJS-CDLXMPELSA-N

> <FORMULA>
C20H20FN3O2S

> <MOLECULAR_WEIGHT>
384.46

> <EXACT_MASS>
384.128560737

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.17495420582268711

> <JCHEM_AVERAGE_POLARIZABILITY>
42.40792194123844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(¹⁸F)fluoro-3-({2-[(1E,3E)-4-[6-(methylamino)pyridin-3-yl]buta-1,3-dien-1-yl]-1,3-benzothiazol-6-yl}oxy)propan-2-ol

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.4684309283333326

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.351931271224606

> <JCHEM_PKA_STRONGEST_BASIC>
6.326423083373506

> <JCHEM_POLAR_SURFACE_AREA>
67.27000000000001

> <JCHEM_REFRACTIVITY>
107.68049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$