Mrv1909 04062120022D          

 43 46  0  0  1  0            999 V2000
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   -3.9208    1.8561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3485   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0802   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -3.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -1.6891    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437   -2.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641   -2.4898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916   -3.0166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3496   -3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2063    3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
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  1  7  1  6  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  0  0  0  0
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 30  6  1  0  0  0  0
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 38 39  1  0  0  0  0
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  3 41  1  1  0  0  0
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  5 43  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET03329

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(CC(=O)NC2=CC=C(CCN(CC(=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/C28H30N4O10S/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/h1-9,14,21-24,26,35-37H,10-13H2,(H2,29,31)(H,30,34)(H,38,39)/t21-,22-,23+,24-,26-/m0/s1

> <INCHI_KEY>
KGQGNAYBJXXZGU-AMWBNRJOSA-N

> <FORMULA>
C28H30N4O10S

> <MOLECULAR_WEIGHT>
614.63

> <EXACT_MASS>
614.168264356

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9963878971322014

> <JCHEM_AVERAGE_POLARIZABILITY>
59.015519826651484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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)(2-oxo-2-phenylethyl)carbamoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
-0.16236993557617066

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.198714210919846

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.200628068659733

> <JCHEM_PKA_STRONGEST_BASIC>
4.540743952791694

> <JCHEM_POLAR_SURFACE_AREA>
221.83999999999997

> <JCHEM_REFRACTIVITY>
151.2767000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-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>
DBMET03329

> <NAME>
Mirabegron M12 metabolite

> <UNII>
9B7762GTP4

$$$$