16639
  -OEChem-12031918223D

 33 34  0     1  0  0  0  0  0999 V2000
    0.1688   -0.4701    2.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    2.5765   -0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    0.6163    0.1779 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    1.5091   -0.6915 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    1.0927    0.9808 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8415    0.1847    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -0.8331   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    0.2943    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    1.8371   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -1.7217   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    0.1140   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814   -2.7136   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -0.8183    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    0.5327   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -1.3247    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    0.0264   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683   -0.9022   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    1.8211    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -0.3445    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    0.7905    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -1.4726   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -0.3253   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812   -2.2701    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.1023   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    1.8514   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -2.1954   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.3700   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -3.3396   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -1.1980    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    1.2540   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -2.0482    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177    0.3552   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676   -1.2964   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13629

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC1C(=O)NN(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)

> <INCHI_KEY>
REOJLIXKJWXUGB-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O2

> <MOLECULAR_WEIGHT>
232.283

> <EXACT_MASS>
232.121177763

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.472060926797937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-butyl-1-phenylpyrazolidine-3,5-dione

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
2.2541632513333334

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.778673443698908

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.609008966096487

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
64.084

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$