94532
  -OEChem-10051722173D

 33 33  0     1  0  0  0  0  0999 V2000
    0.2481   -0.5966    1.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    0.1013    0.1309 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.1185   -0.0713   -0.3817 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1007    0.2912    0.7232 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9741   -1.5163   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -0.2270   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    0.1954    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    1.4691    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -0.1009   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    1.3084   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -1.0030    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    1.2203   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   -1.0912    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    0.0205   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    0.5909   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203    1.3078    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -1.7098   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903   -2.2416   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -1.7525   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -1.2731   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    0.3988   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    1.6651    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    1.6775    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.2162   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052    0.9378   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -0.5713    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -0.6087   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    2.2458   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515   -1.8876    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -0.5421    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761    2.0855   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898   -2.0257    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152   -0.0483   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11587

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/t10-,12-/m0/s1

> <INCHI_KEY>
IRVLBORJKFZWMI-JQWIXIFHSA-N

> <FORMULA>
C12H19NO

> <MOLECULAR_WEIGHT>
193.29

> <EXACT_MASS>
193.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.825777990965676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-[ethyl(methyl)amino]-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.0576906203333336

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.881725787430451

> <JCHEM_PKA_STRONGEST_BASIC>
9.141231375175288

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
59.73060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-2-[ethyl(methyl)amino]-1-phenylpropan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$