2097
  -OEChem-10061700193D

 33 33  0     1  0  0  0  0  0999 V2000
   -5.2339   -0.7311    0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710   -1.8490    0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    0.2938    0.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    0.5788    0.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7187    0.5040    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    0.3650    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    1.1435    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -0.2053   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370    1.2544   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    1.0738    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.2751   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046   -0.4095   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771   -0.7932    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440   -0.3077   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -0.8922    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    0.2501   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715    1.1627    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    1.7004    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -0.7091   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2518    2.2244   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537    0.6383   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166    1.4290   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    1.5758    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -0.8354   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    0.8434    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    0.0097   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -1.4706   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.3382    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -1.9377    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837   -0.8712    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156    0.6605   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7125    0.3108   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6434   -1.6189    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 33  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13314

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)

> <INCHI_KEY>
FPHLBGOJWPEVME-UHFFFAOYSA-N

> <FORMULA>
C13H17NO2

> <MOLECULAR_WEIGHT>
219.284

> <EXACT_MASS>
219.125928791

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.78309150397945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(2-methylprop-2-en-1-yl)amino]phenyl}propanoic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
1.856399824807444

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.150497649831327

> <JCHEM_PKA_STRONGEST_BASIC>
4.770011385259313

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
65.57860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-alminoprofen

> <JCHEM_VEBER_RULE>
0

$$$$