Mrv1902 04031918522D          

 18 18  0  0  0  0            999 V2000
    3.0099   -0.3266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6095   -1.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -0.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4147    0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    0.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    0.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -1.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -0.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  6  0  0  0
  3  5  1  6  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 12 15  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
  3 17  1  1  0  0  0
  1 18  1  1  0  0  0
  3  2  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01034

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01034

> <SECONDARY_ACCESSION_NUMBERS>
APRD00703

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cerulenin

> <SYNONYMS>
(2R,3S)-3-((4E,7E)-Nona-4,7-dienoyl)-oxirane-2-carboxylic acid amide; (2R,3S)-3-((4E,7E)-nona-4,7-dienoyl)oxirane-2-carboxamide; Cerulenin

> <INTERNATIONAL_BRANDS>
Helicocerin

$$$$