Mrv1909 04062120242D          

 19 20  0  0  1  0            999 V2000
   -1.7843    1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    0.4153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0686    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245   -1.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
  7 13  2  0  0  0  0
 14  2  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03334

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(CCNC[C@H](O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O/c17-15-8-6-13(7-9-15)10-11-18-12-16(19)14-4-2-1-3-5-14/h1-9,16,18-19H,10-12,17H2/t16-/m0/s1

> <INCHI_KEY>
TUAHDMSPHZSMQN-INIZCTEOSA-N

> <FORMULA>
C16H20N2O

> <MOLECULAR_WEIGHT>
256.349

> <EXACT_MASS>
256.157563272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999503289871302

> <JCHEM_AVERAGE_POLARIZABILITY>
29.60599603509177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethan-1-ol

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.0854680720000003

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.120924682458341

> <JCHEM_PKA_STRONGEST_BASIC>
9.706317789503583

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
79.33650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-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>
DBMET03334

> <NAME>
Mirabegron M17 metabolite

> <UNII>
16J30IOW0V

$$$$