6440180
  -OEChem-10051720453D

 44 46  0     1  0  0  0  0  0999 V2000
   -5.9491   -2.3619    1.0006 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573   -0.9001    0.0308 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -1.3473   -0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -2.2393    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    0.6853   -0.6708 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6944    0.5931    0.7695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3193    1.9247   -1.0736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2206    0.1263    0.9058 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7687    1.0755    0.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1820    1.5721   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    2.0275    1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    2.9116    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    0.7143   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    0.5437    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -1.2948    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059   -0.5611   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.6628    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -0.0607   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.1749    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.5487   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520   -0.6200    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031   -0.4309    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -2.6470   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -0.1105    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    2.3025   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    0.1079    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.9827    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    2.4582   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935    0.8352   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    2.2717    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    2.1836    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    3.4990   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    3.6186    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928    0.8133   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    1.5769   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832   -1.4681   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    1.1306    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -0.1899   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    0.2657    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -1.0243   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780    0.2799    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -2.5484   -2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -3.3171   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -3.0497   -1.4315 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  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
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 17 37  1  0  0  0  0
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 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
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 23 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04947

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$