1092
  Mrv0541 02231215142D          

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    7.9702    0.4969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6847    0.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6979   -1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1798   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9570   -2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.2809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4411   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    1.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659   -1.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.9523    2.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01092

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1

> <INCHI_KEY>
LPMXVESGRSUGHW-HBYQJFLCSA-N

> <FORMULA>
C29H44O12

> <MOLECULAR_WEIGHT>
584.6525

> <EXACT_MASS>
584.283276872

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3970514146604933

> <JCHEM_AVERAGE_POLARIZABILITY>
59.91585964685343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R,3aS,3bR,5aS,7S,9R,9aR,9bS,10R,11aR)-3a,5a,9,10-tetrahydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-2.7818058896666673

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210394291601636

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181446894362235

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8503841755458543

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
140.83379999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01092

> <SECONDARY_ACCESSION_NUMBERS>
APRD00135

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ouabain

> <SYNONYMS>
3-(α-L-rhamnopyranosyloxy)-1β,5β,11α,14,19-pentahydroxy-5β-card-20(22)-enolide; G-Strophanthin; Ouabagenin L-Rhamnoside; Ouabagenin-L-rhamnosid; Ouabain anhydrous; Ouabaine; Oubain

> <INTERNATIONAL_BRANDS>
Strodival

$$$$