Mrv0541 02241217562D          

 22 22  0  0  0  0            999 V2000
    4.6431    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09120

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6-

> <INCHI_KEY>
YKPUWZUDDOIDPM-VURMDHGXSA-N

> <FORMULA>
C18H27NO3

> <MOLECULAR_WEIGHT>
305.4119

> <EXACT_MASS>
305.199093735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011770524226942442

> <JCHEM_AVERAGE_POLARIZABILITY>
35.34035414846731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.7496695443333334

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.950140339611808

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.92869171622554

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4201007817371583

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
90.3174

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09120

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Zucapsaicin

> <SYNONYMS>
(Z)-Capsaicin; cis-Capsaicin; Civamide; Zucapsaicin

> <PRODUCTS>
Zuacta

> <INTERNATIONAL_BRANDS>
Civanex

$$$$