1207
  Mrv0541 02231215192D          

 26 27  0  0  0  0            999 V2000
    6.7925   -2.4198    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.1178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.9908    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    2.0073    0.0000 C   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
  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
 10 12  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01207

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01207

> <SECONDARY_ACCESSION_NUMBERS>
APRD00271

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ridogrel

> <SYNONYMS>
Ridogrel; Ridogrelum

$$$$