2466
  -OEChem-04261821443D

 33 33  0     0  0  0  0  0  0999 V2000
    2.3451   -0.5597   -0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -0.9308   -0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102    1.2788   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232    1.0960    0.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547   -0.1191   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    0.9219    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480    0.4600   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -0.2776    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -0.4660   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748    0.3282    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -0.1762    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -1.5286    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    0.8790    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -1.6231   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089    0.7845   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962   -0.0672    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200   -0.5154   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -0.9795    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993    1.3249    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.7611   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    0.8391    0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    1.2845   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -0.4921    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3986   -0.0579   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7918    1.0913    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    0.6699    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -1.0607    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -2.4373    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281    1.8597    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -2.5992   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    1.7093   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024    1.7651    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    1.8222   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13346

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOC1=CC=C(CC(=O)NO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)

> <INCHI_KEY>
MXJWRABVEGLYDG-UHFFFAOYSA-N

> <FORMULA>
C12H17NO3

> <MOLECULAR_WEIGHT>
223.272

> <EXACT_MASS>
223.120843411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.582917439231654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-butoxyphenyl)-N-hydroxyacetamide

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.9670975133333335

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.164112723240702

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.859258213503633

> <JCHEM_PKA_STRONGEST_BASIC>
-4.840325433523242

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
61.2892

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bufexamic acid

> <JCHEM_VEBER_RULE>
0

$$$$