Mrv1718006221812462D          

 22 21  0  0  0  0            999 V2000
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  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  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00159

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-

> <INCHI_KEY>
JAZBEHYOTPTENJ-JLNKQSITSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.451

> <EXACT_MASS>
302.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.929318415657974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
6.225249154333334

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840522258

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
101.07059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eicosapentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00159

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00024

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Icosapent

> <SYNONYMS>
(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate; (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid; (all-Z)-5,8,11,14,17-eicosapentaenoic acid; 5,8,11,14,17-eicosapentaenoic acid; 5,8,11,14,17-Icosapentaenoic acid; all-cis-5,8,11,14,17-eicosapentaenoic acid; all-cis-5,8,11,14,17-icosapentaenoic acid; all-cis-icosa-5,8,11,14,17-pentaenoic acid; cis-5,8,11,14,17-eicosapentaenoic acid; cis-5,8,11,14,17-EPA; cis-delta(5,8,11,14,17)-Eicosapentaenoic acid; Eicosapentaenoic acid; EPA; Icosapent; Icosapentaenoic acid; Icosapento; Icosapentum; Timnodonic acid

> <PRODUCTS>
A2A Omega 3; A2A Omega-3; Animi-3; Animi-3 with Vitamin D; BP Vit 3; Cavan One; CitraNatal Assure; CitraNatal DHA; CitraNatal Essence; Docosavit; Dothelle DHA; Folcaps Care One; Folcaps Omega-3; Gel; Gesticare DHA; Herbalifeline; Melittin Joint Soothing Ge; NESTABS ABC Prenatal Multi-vitamin/Mineral Supplement with DHA/EPA; NESTABS DHA Prenatal Multi-vitamin/Mineral Supplement with DHA/EPA; Natelle One; Nutri-Tab OB plus DHA; Omega-3 Iq Childrens Chewable; Oveeza; PNV-Omega; Pre-Tabs DHA Prenatal Multi-vitamin/Mineral Supplement with DHA/EPA; Premium Omega 3; Prenate Essential; Protect Cardio AF; Reliven; Se-Plete DHA; Se-Tan DHA; Super Omega 3; TL-Care DHA; Taliment; Taliva; TriStart DHA; Tricare Prenatal 2-part Daily Prenatal Vitamin System; Tricare Prenatal DHA One; Tricare Prenatal DHA One Rx Multivitamin; Tricare Prenatal DHA One With Folate; Tricare Prenatal Twist-off DHA Soft Quick Dissolve; UltimateCare ONE NF; Ultra Omega 3; VITAFOL Gummies; Virt-Bal DHA Plus; Virt-C DHA; Virt-Care One; Virt-PN Plus; Vp-CH-pnv; Vp-pnv-dha; WesCap-C-DHA; WestGel DHA; Zatean-Pn Plus; natelle COMPLETE

> <SALTS>
Icosapent sodium

$$$$