Mrv1572004251601502D          

 20 18  0  0  0  0            999 V2000
   -2.7280   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.9375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    0.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.1125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6318    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9173   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4883   -0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739    0.3208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4883   -0.0917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005808

> <DATABASE_NAME>
chemdb

> <SMILES>
C=CCSS(=O)CC=C.NC(CS(=O)CC=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3S.C6H10OS2/c1-2-3-11(10)4-5(7)6(8)9;1-3-5-8-9(7)6-4-2/h2,5H,1,3-4,7H2,(H,8,9);3-4H,1-2,5-6H2

> <INCHI_KEY>
NEVNZJWAVFPOQZ-UHFFFAOYSA-N

> <FORMULA>
C12H21NO4S3

> <MOLECULAR_WEIGHT>
339.48

> <EXACT_MASS>
339.063271682

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
17.20339542270122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid; 3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-3.7406126292045894

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.14468590059375

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.837251426076854

> <JCHEM_PKA_STRONGEST_BASIC>
8.447951464574974

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
43.7226

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allicin; allin

> <JCHEM_VEBER_RULE>
0

> <NAME>
GARLIC

> <CAS>
977001-81-2

$$$$