Mrv1909 08242013552D          

 27 29  0  0  0  0            999 V2000
   -2.4997   -0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    1.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883    1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -1.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -1.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3395   -1.4487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    2.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.4487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0566   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479    0.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -2.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    0.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  2  0  0  0  0
 14  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  6  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
 10 18  1  6  0  0  0
  2  1  2  0  0  0  0
 10 19  1  0  0  0  0
  3  2  1  0  0  0  0
 19 20  1  0  0  0  0
  4  1  1  0  0  0  0
 20 21  2  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
  6  3  1  0  0  0  0
 22 23  2  0  0  0  0
  7  4  2  0  0  0  0
 23 24  1  0  0  0  0
  8  5  2  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  9  2  1  0  0  0  0
 23 26  1  0  0  0  0
 10 11  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15784

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC=C(O)C3=C2C=CC(=O)N3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1

> <INCHI_KEY>
IHOXNOQMRZISPV-YJYMSZOUSA-N

> <FORMULA>
C21H24N2O4

> <MOLECULAR_WEIGHT>
368.433

> <EXACT_MASS>
368.173607261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.968642177985526

> <JCHEM_AVERAGE_POLARIZABILITY>
39.76954344849691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.486591701569461

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.057719556345182

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.515090885467732

> <JCHEM_PKA_STRONGEST_BASIC>
9.76369321501001

> <JCHEM_POLAR_SURFACE_AREA>
90.82000000000001

> <JCHEM_REFRACTIVITY>
106.72020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15784

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carmoterol

> <SYNONYMS>
Carmoterol; Quinoterol

$$$$