[NO NAME]
  Mrv0541 05011210012D          
Created with ChemWriter - http://chemwriter.com
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M  END
> <DATABASE_ID>
DB01669

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)C2=COC(=N2)CC(=O)C[C@H](O)\C=C(/C)\C=C\CNC(=O)\C=C\[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1

> <INCHI_KEY>
DAIKHDNSXMZDCU-FQTGFAPKSA-N

> <FORMULA>
C28H35N3O7

> <MOLECULAR_WEIGHT>
525.5934

> <EXACT_MASS>
525.247500489

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.227628687677097e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
55.74056774297819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R,12E,17E,19E,21S)-21-hydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.3764210819999994

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.694420976292205

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.174180875660658

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15766729670327034

> <JCHEM_POLAR_SURFACE_AREA>
139.04

> <JCHEM_REFRACTIVITY>
144.17179999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01669

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03225

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Virginiamycin M1

> <SYNONYMS>
Mikamycin A; Ostreogrycin A; Pristinamycin IIA; Streptogramin A; Virginiamycin factor M1; Virginiamycin M1

$$$$