Mrv0541 02231218022D          

 25 27  0  0  1  0            999 V2000
    6.1340    3.6800    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.1256    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178   -2.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201   -3.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7417    0.0114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2616   -1.8111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -1.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5942   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396   -1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2532   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332   -2.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    2.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -3.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -1.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126    0.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  1  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04947

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])([C@H]([C@H](C1)C1=CC=C(F)C=C1)C(=O)OC)N2C\C=C\I

> <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

> <INCHI_KEY>
GTQLIPQFXVKRKJ-UNSMHXHVSA-N

> <FORMULA>
C18H21FINO2

> <MOLECULAR_WEIGHT>
429.2677

> <EXACT_MASS>
429.060100546

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7958184756885999

> <JCHEM_AVERAGE_POLARIZABILITY>
37.123050988924575

> <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-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_NEUTRAL_CHARGE>
1

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04947

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Altropane

$$$$