42396
  -OEChem-10061700303D

 35 35  0     1  0  0  0  0  0999 V2000
   -0.2391    1.4501    0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    2.9566    0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476   -1.5235   -0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -0.5978   -0.5141 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    0.5991    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926    1.8231   -0.4115 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1037   -1.7338    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    1.6761   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -1.4467    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -2.9816   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    0.7115    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890    0.7474   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -0.0678    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -0.0045   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -0.8198    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103   -0.7882   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132    0.4384    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    0.8681    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814    2.0303   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.9266    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -0.4264   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    0.8559   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    2.6080   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753   -0.7407    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -1.0623   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -2.3673    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -2.8729   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768   -3.8583   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -3.1892   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    2.8014    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    1.3669   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.0958    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049    0.0333   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -1.4288    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2089   -1.3834   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  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 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  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  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13777

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1

> <INCHI_KEY>
ADUKCCWBEDSMEB-NSHDSACASA-N

> <FORMULA>
C12H19NO3

> <MOLECULAR_WEIGHT>
225.288

> <EXACT_MASS>
225.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.379583888862506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy]phenol

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.799900499728624

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.088001752333

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.113282451737817

> <JCHEM_PKA_STRONGEST_BASIC>
9.473834424073393

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
62.35640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prenalterol

> <JCHEM_VEBER_RULE>
0

$$$$