912
  Mrv0541 02231215062D          

 33 35  0  0  1  0            999 V2000
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    3.0791    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935    3.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.6995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3659   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2224   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
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  2 32  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00912

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1

> <INCHI_KEY>
FAEKWTJYAYMJKF-QHCPKHFHSA-N

> <FORMULA>
C27H36N2O4

> <MOLECULAR_WEIGHT>
452.5857

> <EXACT_MASS>
452.26750765

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9929858657732772

> <JCHEM_AVERAGE_POLARIZABILITY>
51.48753881240638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxy-4-({[(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl]carbamoyl}methyl)benzoic acid

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
3.9468046507889123

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.252323986551145

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.675499424472851

> <JCHEM_PKA_STRONGEST_BASIC>
4.818475457302638

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
131.8281

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00912

> <SECONDARY_ACCESSION_NUMBERS>
APRD00439

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Repaglinide

> <SYNONYMS>
Repaglinida; Repaglinide; Repaglinidum

> <PRODUCTS>
Act Repaglinide; Apo-repaglinide; Auro-repaglinide; Enyglid; Gluconorm 0.5mg; Gluconorm 1.0mg; Gluconorm 2.0mg; Jamp Repaglinide; Mylan-repaglinide; Novonorm; Prandimet; Prandin; Repaglinide; Repaglinide Accord; Repaglinide Krka; Repaglinide Teva; Repaglinide and Metformin Hydrochloride; Sandoz Repaglinide; Teva-repaglinide

> <INTERNATIONAL_BRANDS>
GlucoNorm; Surepost

$$$$