9820882
  -OEChem-10051722403D

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    5.6800    0.1833   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5017    2.1266    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8081    0.9223   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188    1.8940    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2793    0.4921    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12080

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VMMYRRFPMAGXNP-BTYIYWSLSA-N/SDF?record_type=3d

> <SMILES>
C[C@H](NCCC1=C(C)C=C(OCC(O)=O)C(C)=C1)[C@H](O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO5/c1-13-11-19(27-12-20(24)25)14(2)10-17(13)8-9-22-15(3)21(26)16-4-6-18(23)7-5-16/h4-7,10-11,15,21-23,26H,8-9,12H2,1-3H3,(H,24,25)/t15-,21-/m0/s1

> <INCHI_KEY>
VMMYRRFPMAGXNP-BTYIYWSLSA-N

> <FORMULA>
C21H27NO5

> <MOLECULAR_WEIGHT>
373.449

> <EXACT_MASS>
373.188922973

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.252018182352884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2-{[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)-2,5-dimethylphenoxy]acetic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
0.9010047507158356

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.216177182925863

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.734903953415511

> <JCHEM_PKA_STRONGEST_BASIC>
10.00733012977074

> <JCHEM_POLAR_SURFACE_AREA>
99.02000000000001

> <JCHEM_REFRACTIVITY>
103.66600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ritobegron

> <JCHEM_VEBER_RULE>
0

$$$$