Mrv1909 04062119512D          

 40 43  0  0  1  0            999 V2000
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    2.3139   -0.5654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014    0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840    1.1542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702    0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953    0.4891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866   -0.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927    0.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0509    0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7909    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2166    0.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -0.5931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0135   -0.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0695   -1.7793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8104   -2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8664   -2.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4953   -1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -2.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4407   -3.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438   -1.8763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9589   -2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4718    0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03326

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N4O8S/c28-27-31-18(14-40-27)12-20(32)30-17-8-6-15(7-9-17)10-11-29-13-19(16-4-2-1-3-5-16)38-26-23(35)21(33)22(34)24(39-26)25(36)37/h1-9,14,19,21-24,26,29,33-35H,10-13H2,(H2,28,31)(H,30,32)(H,36,37)/t19-,21-,22-,23+,24-,26+/m0/s1

> <INCHI_KEY>
SKLQDOWMJNKLOR-JBWRIQTRSA-N

> <FORMULA>
C27H32N4O8S

> <MOLECULAR_WEIGHT>
572.63

> <EXACT_MASS>
572.19408518

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008792264804858886

> <JCHEM_AVERAGE_POLARIZABILITY>
58.817200981839974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
-1.0381325346257722

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.222780339965144

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.250351727448385

> <JCHEM_PKA_STRONGEST_BASIC>
9.546993208646205

> <JCHEM_POLAR_SURFACE_AREA>
196.48999999999998

> <JCHEM_REFRACTIVITY>
145.51179999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-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>
DBMET03326

> <NAME>
Mirabegron O-glucuronide

> <UNII>
GR82L4OOM4

$$$$