Mrv1909 04062119582D          

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M  END
> <DATABASE_ID>
DBMET03328

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(CC(=O)NC2=CC=C(CCN(C[C@H](O)C3=CC=CC=C3)C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N4O10S/c29-27-31-18(14-43-27)12-20(34)30-17-8-6-15(7-9-17)10-11-32(13-19(33)16-4-2-1-3-5-16)28(40)42-26-23(37)21(35)22(36)24(41-26)25(38)39/h1-9,14,19,21-24,26,33,35-37H,10-13H2,(H2,29,31)(H,30,34)(H,38,39)/t19-,21-,22-,23+,24-,26-/m0/s1

> <INCHI_KEY>
IJLOKJZIHTWZDZ-FBZAMZGSSA-N

> <FORMULA>
C28H32N4O10S

> <MOLECULAR_WEIGHT>
616.64

> <EXACT_MASS>
616.18391442

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.996343176941148

> <JCHEM_AVERAGE_POLARIZABILITY>
61.61927647441047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
-0.26445526301638994

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.196281590703828

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.255357934158849

> <JCHEM_PKA_STRONGEST_BASIC>
4.543695647596324

> <JCHEM_POLAR_SURFACE_AREA>
224.99999999999997

> <JCHEM_REFRACTIVITY>
151.9501000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03328

> <NAME>
Mirabegron N-carbamoylglucuronide

> <UNII>
Q9302UF4GX

$$$$