25221720
  -OEChem-10051722493D

 44 45  0     1  0  0  0  0  0999 V2000
    0.8826    1.3865    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -0.3244    2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -3.5334   -1.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.1059    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -1.2681    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.5236   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054   -1.3015    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008    0.4870   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -0.8775   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.0986    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143    1.4581    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -0.4410    0.5910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6638    0.5778    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466    0.5052    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -1.9016    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    2.4835   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486    1.6032   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    2.5562   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -2.1382   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555    0.8542    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063   -2.0431    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -1.5195    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356    1.5378   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.1431   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -2.3116    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5299   -0.6339    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    1.2581   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    0.7291   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878   -0.8478   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -1.6257   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916   -0.1402    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -0.6745    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363   -0.2350    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -0.2789    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670   -2.5640    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767   -2.1871    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    3.2279   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706    1.6734   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    3.3545   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -1.5057   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -1.8958   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   -0.9638    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -3.7598   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -3.6666   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 42  1  0  0  0  0
  3 19  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
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  7  9  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
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  9 30  1  0  0  0  0
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 16 18  1  0  0  0  0
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 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12608

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC[C@@H](O)C1=CC(OCC2CCCCC2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1

> <INCHI_KEY>
WJIGGYYSZBWCGC-MRXNPFEDSA-N

> <FORMULA>
C16H25NO2

> <MOLECULAR_WEIGHT>
263.381

> <EXACT_MASS>
263.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.500343474893004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.4852510516666664

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.38425126123709

> <JCHEM_PKA_STRONGEST_BASIC>
9.668733670259222

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
77.56749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$