1487
  Mrv0541 02231215312D          

 21 21  0  0  0  0            999 V2000
    1.6500   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -1.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01487

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(CC)(CNC(=O)CCCO)C1=CC(OC)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)

> <INCHI_KEY>
LMBMDLOSPKIWAP-UHFFFAOYSA-N

> <FORMULA>
C17H27NO3

> <MOLECULAR_WEIGHT>
293.4012

> <EXACT_MASS>
293.199093735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.564232875467264e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
33.934612673295625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.3893876959999996

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.252750500811402

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.626393017867908

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1434990960803746

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
84.42170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01487

> <SECONDARY_ACCESSION_NUMBERS>
DB11402

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Embutramide

> <SYNONYMS>
Embutramid; Embutramide

$$$$