Mrv0541 02231215112D          

 33 34  0  0  1  0            999 V2000
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    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01022

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

> <INCHI_KEY>
MBWXNTAXLNYFJB-NKFFZRIASA-N

> <FORMULA>
C31H46O2

> <MOLECULAR_WEIGHT>
450.6957

> <EXACT_MASS>
450.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
55.916546009747535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
9.696445808333333

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.22434341203462

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
142.9568

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01022

> <SECONDARY_ACCESSION_NUMBERS>
APRD00464; DB09528

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Phylloquinone

> <SYNONYMS>
2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione; 2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone; 2-Methyl-3-phytyl-1,4-naphthochinon; 2-Methyl-3-phytyl-1,4-naphthoquinone; 3-Phytylmenadione; alpha-Phylloquinone; Fitomenadiona; Phyllochinon; Phyllochinonum; Phylloquinone; Phythyl-menadion; Phytomenadione; Phytomenadionum; Phytonadione; Phytonadionum; Phytylmenadione; trans-Phylloquinone; Vitamin K; Vitamin K1; α-phylloquinone

> <PRODUCTS>
Adeks - Dps; Adeks Tablets; Adult Infuvite Multiple Vitamins; AquaMEPHYTON; Decara K Vegicaps; Infuvite Adult Multiple Vitamins; M.V.I. Adult; M.V.I. Paediatric; M.V.I. Pediatric; Mephyton; Multi-12/k1 Pediatric; Mvc 9+4 Inj; Omega-3 Rx Complete; Pediatric Infuvite Multiple Vitamins; Pediatric Infuvite Multiple Vitamins for Infusion; Phytonadione; Phytonadione Inj 2mg/ml; Phytonadione Phytonadione; Pro Hers Vanilla; Pro Pcos Citrus; Truemed Group LLC; Vitalipid N; Vitamin D2 and K1; Vitamin K1; Vitamin K1 - Phytonadione; Vitamin K1 Inj 10mg/ml; Vitamin K1 Inj 10mg/ml USP; Vitamin K1 Inj 1mg/0.5ml USP; Vitamin K1 Inj 2mg/ml; Vitamin K1 Phytonadione

> <INTERNATIONAL_BRANDS>
Aqua-Mephyton; Konakion

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