5606
  -OEChem-10051722433D

 33 33  0     1  0  0  0  0  0999 V2000
    1.5586    2.5355   -0.6737 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026   -1.3873   -1.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -0.0583   -0.6428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    0.0613    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107   -0.0523    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -0.1729   -1.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7268    0.0394   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -1.1253    1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    1.3787    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -0.1679   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    1.0128   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -1.3838    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.9774    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398   -1.4189    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -0.2384    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    0.7119   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    0.8633    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.9072    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    0.6247   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527   -0.8896   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5677    0.1150    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076    0.8754   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -1.0440    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   -2.0782    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192   -1.1927    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    2.2297    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391    1.5858    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    1.3696    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498   -2.3167   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -1.4021   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.8885    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -2.3650    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2659    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12248

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)NCC(O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3

> <INCHI_KEY>
YREYLAVBNPACJM-UHFFFAOYSA-N

> <FORMULA>
C12H18ClNO

> <MOLECULAR_WEIGHT>
227.73

> <EXACT_MASS>
227.1076919

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.530580426292648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(tert-butylamino)-1-(2-chlorophenyl)ethan-1-ol

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.5592640276666674

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.904786821314847

> <JCHEM_PKA_STRONGEST_BASIC>
9.54735884701832

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
63.8789

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tulobuterol

> <JCHEM_VEBER_RULE>
1

$$$$