Mrv1909 12011922122D          

 26 26  0  0  0  0            999 V2000
    0.1084   -1.7714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1084   -2.6011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8228   -3.0114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5416   -2.6011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5416   -1.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -1.3613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8228   -0.5315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -0.6008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.0484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    0.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153   -0.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    1.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    3.1789    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1188    3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    3.8365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1215   -3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -2.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -3.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -3.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -1.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  6  0  0  0
 22 23  1  0  0  0  0
  3 24  1  1  0  0  0
  2 25  1  6  0  0  0
  1 26  1  1  0  0  0
M  CHG  2  19   1  21  -1
M  END
> <DATABASE_ID>
DB15436

> <DATABASE_NAME>
drugbank

> <SMILES>
C[S+]([O-])CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1

> <INCHI_KEY>
GMMLNKINDDUDCF-RFOBZYEESA-N

> <FORMULA>
C12H23NO10S3

> <MOLECULAR_WEIGHT>
437.49

> <EXACT_MASS>
437.048409467

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.439981827955364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-(5-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-4.67692877143517

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675793670518

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.7136513569538323

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44263264665621455

> <JCHEM_POLAR_SURFACE_AREA>
183.18

> <JCHEM_REFRACTIVITY>
93.619

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,8,10a,11-tetrahydroxy-10,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15436

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Glucoraphanin

> <SYNONYMS>
4-methylsulfinylbutyl glucosinolate; Glucorafanin; Sulforaphane glucosinolate

$$$$