Mrv0541 04191212122D          

 58 65  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB00390

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1

> <INCHI_KEY>
LTMHDMANZUZIPE-PUGKRICDSA-N

> <FORMULA>
C41H64O14

> <MOLECULAR_WEIGHT>
780.9385

> <EXACT_MASS>
780.429606756

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.41387947581772017

> <JCHEM_AVERAGE_POLARIZABILITY>
84.79888244744072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11R,11aS)-7-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
2.366680672000001

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.983554392355119

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.151115825676577

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976075008150179

> <JCHEM_POLAR_SURFACE_AREA>
203.05999999999997

> <JCHEM_REFRACTIVITY>
193.2328

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00390

> <SECONDARY_ACCESSION_NUMBERS>
APRD00098

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Digoxin

> <SYNONYMS>
12β-hydroxydigitoxin; Digossina; Digoxin; Digoxina; Digoxine; Digoxinum

> <PRODUCTS>
Apo-digoxin; Digitek; Digox; Digoxin; Digoxin Injection C.S.D.; Jamp Digoxin; Lanoxicaps; Lanoxin; Lanoxin Elx 0.05mg/ml Pediatric; Lanoxin Inj 0.05mg/ml Pediatric; Lanoxin Inj 0.25mg/ml; Lanoxin Tab 0.0625mg; Lanoxin Tab 0.125mg; Lanoxin Tab 0.25mg; Novo-digoxin Tab 0.25mg; PMS-digoxin; Pediatric Digoxin Injection C.S.D.; Truemed Group LLC

> <INTERNATIONAL_BRANDS>
Agoxin; Cardiacin; Cardiogoxin; Cardioxin; Cardoxin; Celoxin; Centoxin; Digacin; Digazolan; Digocard-G; Digoxina; Eudigox; Lanacordin; Lanacrist; Lanadicor; Lanicor; Lenoxin

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