Mrv0541 02231215122D          
 
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M  END
> <DATABASE_ID>
DB01051

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC=C(O)C(CC=C(C)C)=C2)C(=O)O3)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1

> <INCHI_KEY>
YJQPYGGHQPGBLI-KGSXXDOSSA-N

> <FORMULA>
C31H36N2O11

> <MOLECULAR_WEIGHT>
612.6243

> <EXACT_MASS>
612.231910004

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.022744958446279

> <JCHEM_AVERAGE_POLARIZABILITY>
64.29622386068117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R,6R)-5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.263811165999999

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.244078294568256

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.509238237849407

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9256041456898787

> <JCHEM_POLAR_SURFACE_AREA>
196.1

> <JCHEM_REFRACTIVITY>
158.24420000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01051

> <SECONDARY_ACCESSION_NUMBERS>
APRD00694

> <DRUG_GROUPS>
approved; investigational; vet_approved; withdrawn

> <GENERIC_NAME>
Novobiocin

> <SYNONYMS>
Albamycin; N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-β-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide; Novobiocin; Novobiocina; Novobiocine; Novobiocinum

> <SALTS>
Novobiocin sodium

$$$$