Mrv1909 12152018182D          

 27 29  0  0  0  0            999 V2000
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   -8.4735    0.6336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6485    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2360    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4110    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9985    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9360    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2136    2.7299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4110   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2360   -0.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 22 23  1  0  0  0  0
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  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
M  ISO  1  23  18
M  END
> <DATABASE_ID>
DB16297

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16297

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Florzolotau F-18

$$$$