Mrv0541 07091309102D          

 34 36  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  1  0  0  0  0
 21  9  2  0  0  0  0
 22 12  1  0  0  0  0
 23 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  2  0  0  0  0
 24 21  1  0  0  0  0
 25 15  1  0  0  0  0
 25 22  2  0  0  0  0
 26 16  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  4  0  0  0
 28 26  2  0  0  0  0
 29 13  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 30 20  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  2  0  0  0  0
 33 27  1  0  0  0  0
 34  4  1  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00294

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=C(C=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O)C2)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H36N2O5/c1-4-34-25-15-19(11-12-22(25)27(32)33)16-26(31)28-23(14-18(2)3)21-9-5-6-10-24(21)29-13-7-8-20(30)17-29/h5-6,9-12,15,18,20,23,30H,4,7-8,13-14,16-17H2,1-3H3,(H,28,31)(H,32,33)

> <INCHI_KEY>
OBMAZJVHPAVADF-UHFFFAOYSA-N

> <FORMULA>
C27H36N2O5

> <MOLECULAR_WEIGHT>
468.5851

> <EXACT_MASS>
468.262422272

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9692010739549972

> <JCHEM_AVERAGE_POLARIZABILITY>
52.100474251986796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxy-4-[({1-[2-(3-hydroxypiperidin-1-yl)phenyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)methyl]benzoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.361013747302137

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.610524142478145

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8626877129966837

> <JCHEM_PKA_STRONGEST_BASIC>
3.0389800967652523

> <JCHEM_POLAR_SURFACE_AREA>
102.59

> <JCHEM_REFRACTIVITY>
133.7113

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00294

> <NAME>
hydroxyrepaglinide

$$$$