Mrv1909 04062119492D          

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    0.7231    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1520    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4742    0.2454    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    1.0462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    1.5730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8493   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03325

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(CC(=O)NC2=CC=C(CCN(C[C@H](O)C3=CC=CC=C3)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/C27H32N4O9S/c28-27-30-18(14-41-27)12-20(33)29-17-8-6-15(7-9-17)10-11-31(13-19(32)16-4-2-1-3-5-16)40-26-23(36)21(34)22(35)24(39-26)25(37)38/h1-9,14,19,21-24,26,32,34-36H,10-13H2,(H2,28,30)(H,29,33)(H,37,38)/t19-,21-,22-,23+,24-,26-/m0/s1

> <INCHI_KEY>
PPZPAYKGJINYBZ-FBZAMZGSSA-N

> <FORMULA>
C27H32N4O9S

> <MOLECULAR_WEIGHT>
588.63

> <EXACT_MASS>
588.1889998

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9962324330124097

> <JCHEM_AVERAGE_POLARIZABILITY>
58.83176116712127

> <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]amino]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
-0.42417169176924274

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.17774779972886

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.366862748106764

> <JCHEM_PKA_STRONGEST_BASIC>
4.551088128622757

> <JCHEM_POLAR_SURFACE_AREA>
207.92999999999995

> <JCHEM_REFRACTIVITY>
147.0075000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.40e-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>
DBMET03325

> <NAME>
Mirabegron M15 metabolite

> <CAS_NUMBER>
1365244-69-4

> <UNII>
RJ1WP0LG74

$$$$