Mrv1909 04062119352D          

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    4.0024   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2385   -0.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0635   -0.1624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4773   -0.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2997    0.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608    1.2664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4720    1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8221    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2251   -0.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0373   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03324

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H](CNCCC1=CC=C(NC(=O)CC2=CSC(N[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=N2)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N4O8S/c32-19(16-4-2-1-3-5-16)13-28-11-10-15-6-8-17(9-7-15)29-20(33)12-18-14-40-27(30-18)31-25-23(36)21(34)22(35)24(39-25)26(37)38/h1-9,14,19,21-25,28,32,34-36H,10-13H2,(H,29,33)(H,30,31)(H,37,38)/t19-,21-,22-,23+,24-,25+/m0/s1

> <INCHI_KEY>
YBQVFLMYXJIJCA-ZEJZDXSBSA-N

> <FORMULA>
C27H32N4O8S

> <MOLECULAR_WEIGHT>
572.63

> <EXACT_MASS>
572.19408518

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01861605568674457

> <JCHEM_AVERAGE_POLARIZABILITY>
59.650053952224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
-1.3824569758592247

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.746674776585646

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6388066119312246

> <JCHEM_PKA_STRONGEST_BASIC>
9.683958020697643

> <JCHEM_POLAR_SURFACE_AREA>
193.5

> <JCHEM_REFRACTIVITY>
146.25399999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mirabegron N-glucuronide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03324

> <NAME>
Mirabegron N-glucuronide

> <CAS_NUMBER>
1365244-68-3

> <UNII>
8Y8XEI3LHC

$$$$