5362391
  -OEChem-10051719323D

 43 44  0     0  0  0  0  0  0999 V2000
    1.2518   -4.4075   -0.0183 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -3.7789   -1.5870 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -2.7372   -1.3064 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    1.9310    0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    0.8300   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594    0.2705   -1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    2.0721    0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963    2.1266   -1.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    3.0855    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    2.0473   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    3.1904    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    1.9554    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -0.2967    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807    0.9575    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -1.1653   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880   -2.3444    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213    0.9370   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -0.5588    2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    0.9389   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -2.6308    1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -1.7380    2.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -3.2985   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -0.2255   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009    2.0769   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -0.2140   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6991    0.9768   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    4.0673    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    2.7936    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    2.3041   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    1.0593   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    3.5119   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    3.9328    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1403    2.9306    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    1.6726    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -0.9384   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    0.1327    2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -3.5439    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -1.9607    3.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269   -1.1598    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761    3.0198   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790   -1.1085   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361    1.0384   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102    0.1644   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 43  1  0  0  0  0
  6 19  2  0  0  0  0
  7 14  2  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01207

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+

> <INCHI_KEY>
GLLPUTYLZIKEGF-HAVVHWLPSA-N

> <FORMULA>
C18H17F3N2O3

> <MOLECULAR_WEIGHT>
366.3344

> <EXACT_MASS>
366.119127035

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9979096304161811

> <JCHEM_AVERAGE_POLARIZABILITY>
34.94682024784624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(E)-[(pyridin-3-yl)[3-(trifluoromethyl)phenyl]methylidene]amino]oxy}pentanoic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.1383728361477066

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4912578563943395

> <JCHEM_PKA_STRONGEST_BASIC>
4.251374596891827

> <JCHEM_POLAR_SURFACE_AREA>
71.78

> <JCHEM_REFRACTIVITY>
88.8943

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$