Mrv1909 05201914532D          

 23 25  0  0  1  0            999 V2000
    3.1574    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    2.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    1.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.9320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6257    1.1155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9807    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.7382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4300   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.1887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6130    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.1887    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -1.2403    0.0000 I   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
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  9 19  1  1  0  0  0
  6 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  ISO  1  23 123
M  END
> <DATABASE_ID>
DB15144

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC=C(F)C=C1)N2C\C=C\[123I]

> <INCHI_IDENTIFIER>
InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15+,16+,17-/m0/s1/i20-4

> <INCHI_KEY>
GTQLIPQFXVKRKJ-HYRAKNMCSA-N

> <FORMULA>
C18H21FINO2

> <MOLECULAR_WEIGHT>
425.275

> <EXACT_MASS>
425.061230027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.1860850060329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-[(2E)-3-(¹²³I)iodoprop-2-en-1-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.9505804279999994

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.590797575785283

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
97.34190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-03 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>
1

> <DRUGBANK_ID>
DB15144

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Altropane I-123

$$$$