Mrv1909 04062120192D          
 
 28 30  0  0  1  0            999 V2000
    9.5655  -18.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655  -17.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2695  -17.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0148  -17.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0148  -18.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2695  -19.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7188  -19.0897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4227  -18.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268  -19.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8306  -18.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5346  -19.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386  -18.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386  -17.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9840  -17.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6879  -17.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6879  -18.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9840  -19.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3919  -17.4333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0958  -17.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0958  -18.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7188  -19.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8148  -17.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5177  -17.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7666  -18.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5946  -18.6395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.8570  -17.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1911  -17.3620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6607  -17.6003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  7 21  1  6  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08893

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1

> <INCHI_KEY>
PBAPPPCECJKMCM-IBGZPJMESA-N

> <FORMULA>
C21H24N4O2S

> <MOLECULAR_WEIGHT>
396.506

> <EXACT_MASS>
396.161996722

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0009128304896644

> <JCHEM_AVERAGE_POLARIZABILITY>
44.20288852562741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.8864113700000003

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.438041725992933

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.836274352409324

> <JCHEM_PKA_STRONGEST_BASIC>
9.621991311185106

> <JCHEM_POLAR_SURFACE_AREA>
100.27

> <JCHEM_REFRACTIVITY>
113.23109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-03 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>
DB08893

> <SECONDARY_ACCESSION_NUMBERS>
DB05702

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mirabegron

> <SYNONYMS>
Mirabegron

> <PRODUCTS>
Betmiga; Mirabegron; Myrbetriq

> <INTERNATIONAL_BRANDS>
Betanis; Metmiga

$$$$