5282054
  -OEChem-04031914523D

 33 33  0     1  0  0  0  0  0999 V2000
    2.5528   -1.0418    1.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    0.3278   -1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -1.2875    1.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -2.3899   -0.7789 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -0.8639   -0.2558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8776   -1.9699    0.2891 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0431    0.3766   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.6391    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.8440    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647    2.6933   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    2.2078    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    2.1814   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724    1.6990    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    0.5952   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933   -0.6128    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -1.7102   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -1.1125   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -2.9757    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    1.3978    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    2.0517   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029    2.9997   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    3.5851    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    1.8686    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -2.8410   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -2.3538   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    2.5390   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    2.5384    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    1.3821    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    0.8108   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -0.8311    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -1.4513   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -1.9315   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -2.6202   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  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
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  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
 16 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01034

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O[C@]1([H])C(=O)CC\C=C\C\C=C\C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1

> <INCHI_KEY>
GVEZIHKRYBHEFX-NQQPLRFYSA-N

> <FORMULA>
C12H17NO3

> <MOLECULAR_WEIGHT>
223.272

> <EXACT_MASS>
223.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.621241708802646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboximidic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
-0.325631054862003

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.91164991318967

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3832226265519734

> <JCHEM_PKA_STRONGEST_BASIC>
12.562454821622046

> <JCHEM_POLAR_SURFACE_AREA>
73.68

> <JCHEM_REFRACTIVITY>
73.47930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cerulenin

> <JCHEM_VEBER_RULE>
0

$$$$