Mrv1909 09091922102D          

 30 30  0  0  0  0            999 V2000
   -5.3585   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -0.0404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    1.3884    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    0.3720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    1.8009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.9115    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565    0.7845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315    2.2134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.9759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.5634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 16  1  0  0  0  0
 24 16  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 26  5  1  4  0  0  0
 26 12  2  0  0  0  0
 27 10  1  4  0  0  0
 27 13  2  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30  2  1  0  0  0  0
 30 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02779

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNCCN=C(O)C1=C(OC)C=C(N=C(O)C(F)(F)C(F)(F)C(F)(F)F)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClF7N3O3/c1-3-25-4-5-26-12(28)8-6-9(17)10(7-11(8)30-2)27-13(29)14(18,19)15(20,21)16(22,23)24/h6-7,25H,3-5H2,1-2H3,(H,26,28)(H,27,29)

> <INCHI_KEY>
PAACMXKLSOMBNB-UHFFFAOYSA-N

> <FORMULA>
C16H17ClF7N3O3

> <MOLECULAR_WEIGHT>
467.77

> <EXACT_MASS>
467.0846663

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.23898922184654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[2-(ethylamino)ethyl]-4-[(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)amino]-2-methoxybenzene-1-carboximidic acid

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.327756640081592

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
6.498704160738094

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.201233882309964

> <JCHEM_PKA_STRONGEST_BASIC>
9.907764496391149

> <JCHEM_POLAR_SURFACE_AREA>
86.44000000000001

> <JCHEM_REFRACTIVITY>
95.26010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[2-(ethylamino)ethyl]-4-[(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)amino]-2-methoxybenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02779

> <NAME>
Monodeethylmetoclopramide

$$$$