Mrv1909 04272219132D          

 24 23  0  0  0  0            999 V2000
   -0.4125   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8250    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03756

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

> <INCHI_KEY>
MBMBGCFOFBJSGT-KUBAVDMBSA-N

> <FORMULA>
C22H32O2

> <MOLECULAR_WEIGHT>
328.4883

> <EXACT_MASS>
328.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3016551248304006e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.47403386310432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
6.752464827666667

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8854984143453795

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
111.3892

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosahexaenoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03756

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01798; DB11070

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Doconexent

> <SYNONYMS>
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid; 22:6-4, 7,10,13,16,19; 22:6(n-3); 4,7,10,13,16,19-docosahexaenoic acid; all-cis-4,7,10,13,16,19-docosahexaenoic acid; all-cis-DHA; cervonic acid; DHA; Doconexent; docosa-4,7,10,13,16,19-hexaenoic acid; Docosahexaenoic acid; Docosahexanoic Acid

> <PRODUCTS>
A2A Omega 3; A2A Omega-3; Active OB; Animi-3; Animi-3 with Vitamin D; BP Vit 3; Calcium PNV; Cavan Folate DHA; Cavan One; Choice OB DHA; CitraNatal Assure; CitraNatal DHA; CitraNatal Essence; CitraNatal Harmony; CitraNatal Harmony 3.0; CitraNatal Medley; Complete Natal DHA; Docosavit; Dothelle DHA; Extra-Virt Plus DHA; Focalgin 90 DHA; Focalgin CA; Folcal DHA; Folcaps Care One; Folcaps Omega-3; Folet DHA; Folet One; Folivane-PRx DHA; Foltabs Prenatal Plus DHA; Gesticare DHA; HemeNatal OB plus DHA; Herbalifeline; Iron Polysaccharides Folic Acid DHA; Luvira; Multinate DHA; Multinate DHA Extra; NESTABS ABC Prenatal Multi-vitamin/Mineral Supplement with DHA/EPA; NESTABS DHA Prenatal Multi-vitamin/Mineral Supplement with DHA/EPA; Natalvirt 90dha; Natalvirt Ca; Natelle One; Nestabs ONE; Nexa Select; Nutri-Tab OB plus DHA; OB Complete 400; OB Complete Petite; OBTREX DHA Combo Pack; Obstetrix DHA Combo Pack; Obstetrix ONE; Obtrex One; Omega-3 Iq Childrens Chewable; Oveeza; PNV-Omega; PRENATE Enhance; PRENATE Restore; Paire OB Plus DHA; Pnv Ob DHA; Pnv-OB-dha; Pnv-dha; Pre-Tabs DHA Prenatal Multi-vitamin/Mineral Supplement with DHA/EPA; PreFol-DHA; PreNexa; PreNexa premier; PreQue 10; PreferaOB One; Premium Omega 3; Prena1; Prena1 Plus; Prenaissance; Prenaissance Plus; Prenatal, DHA; Prenate DHA; Prenate Essential; Prenate Mini; Protect Cardio AF; Provida DHA; Re Ob 90 DHA; Renate; Renate DHA; Rulavite DHA; Se-Plete DHA; Se-Tan DHA; Select-OB Plus DHA Prenatal Supplement Plus DHA; Super Omega 3; TL-Care DHA; TL-Select; Taliment; Taliva; Taron-prex Prenatal; Tendera-OB; TriStart DHA; Tricare Prenatal 2-part Daily Prenatal Vitamin System; Tricare Prenatal Compleat; Tricare Prenatal DHA One; Tricare Prenatal DHA One Rx Multivitamin; Tricare Prenatal DHA One With Folate; Tricare Prenatal Twist-off DHA Soft Quick Dissolve; Triveen-Duo DHA; Triveen-PRx RNF; Ultimate OB DHA; UltimateCare ONE NF; Ultra Omega 3; VITAFOL Gummies; VP CH Plus; VP CH Ultra; VP-HEME One; VemaVite-PRx 2 with Fish-Based DHA; Virt-Bal DHA Plus; Virt-C DHA; Virt-Care One; Virt-PN DHA; Virt-PN Plus; Virt-Pn DHA; Virt-Select PRENATAL/POSTNATAL; VirtPrex; Vitafol Fe Plus; Vitafol Ultra; Vitafol-OB Plus DHA Prenatal Supplement Plus DHA; Vitaphil 90 DHA; Vitaphil DHA; Vp-CH-pnv; Vp-pnv-dha; WesCap-C-DHA; WesCap-PN DHA; WesNatal DHA Complete; WestGel DHA; Zatean-CH; Zatean-Pn DHA; Zatean-Pn Plus; natelle COMPLETE; vitaMedMD One Rx; vitaMedMD Rx Plus

> <SALTS>
Doconexent sodium

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