1034
  Mrv0541 02231215112D          

 16 16  0  0  1  0            999 V2000
    3.9345    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    0.2615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0615   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9194   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6339    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0629    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7774   -0.1510    0.0000 C   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
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  6  9  1  6  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01034

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cerulenin

> <BRANDS>
Helicocerin

> <CHEMICAL_FORMULA>
C12H17NO3

> <MOLECULAR_WEIGHT>
223.2683

> <EXACT_MASS>
223.120843415

> <IUPAC_NAME>
(2R,3S)-3-(nona-4,7-dienoyl)oxirane-2-carboxamide

> <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>
InChIKey=GVEZIHKRYBHEFX-NQQPLRFYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
18.69

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.5

> <ALOGPS_LOGS>
-2.1

> <JCHEM_POLARIZABILITY>
23.9

> <JCHEM_POLAR_SURFACE_AREA>
72.69

> <JCHEM_REFRACTIVITY>
62.54

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

$$$$