1366
  Mrv0541 02231215242D          

 21 22  0  0  1  0            999 V2000
    4.5080    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059   -1.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -1.9633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  2 17  1  0  0  0  0
  3 21  2  0  0  0  0
  6  4  1  6  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01366

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1

> <INCHI_KEY>
InChIKey=FKNXQNWAXFXVNW-BLLLJJGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.690534184310707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
290.16304258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H22N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(propan-2-yl)amino]butyl]-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.8841294780789967

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MASS>
290.3575

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.85214184838265

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.519182500786261

> <JCHEM_PKA_STRONGEST_BASIC>
9.88406214069453

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
84.5808

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procaterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01366

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Procaterol

$$$$