Mrv1909 03042003492D          

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M  END
> <DATABASE_ID>
DB11474

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[C@@](C)(OC)[C@](O)(CNCCC)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C41H79N3O12/c1-15-17-42-22-41(50)28(8)53-31(20-39(41,10)51-14)55-33-25(5)35(56-37-32(45)29(44(12)13)18-24(4)52-37)38(9,48)19-23(3)21-43-27(7)34(46)40(11,49)30(16-2)54-36(47)26(33)6/h23-35,37,42-43,45-46,48-50H,15-22H2,1-14H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34-,35-,37+,38-,39-,40-,41+/m1/s1

> <INCHI_KEY>
GUARTUJKFNAVIK-QPTWMBCESA-N

> <FORMULA>
C41H79N3O12

> <MOLECULAR_WEIGHT>
806.092

> <EXACT_MASS>
805.566374996

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9959082761788536

> <JCHEM_AVERAGE_POLARIZABILITY>
90.91590561120478

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(propylamino)methyl]oxan-2-yl]oxy}-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.50042931033333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.71910060295625

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.204278544884497

> <JCHEM_PKA_STRONGEST_BASIC>
10.21097691123184

> <JCHEM_POLAR_SURFACE_AREA>
200.89999999999998

> <JCHEM_REFRACTIVITY>
210.70010000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11474

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Tulathromycin A

> <SYNONYMS>
Tulathromycin; Tulathromycin A

> <INTERNATIONAL_BRANDS>
Draxxin

$$$$