Mrv0541 02241201502D          

 28 27  0  0  1  0            999 V2000
    3.1152  -14.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296  -13.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441  -14.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586  -13.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731  -14.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876  -13.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021  -14.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1165  -13.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8310  -14.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455  -13.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2599  -14.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9744  -13.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6889  -14.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4034  -13.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1179  -14.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8323  -13.6428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5468  -14.0553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2613  -13.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9757  -14.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007  -13.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152  -14.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2613  -12.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5468  -14.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2613  -15.2928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1179  -14.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6889  -14.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8310  -14.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731  -14.8803    0.0000 C   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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 21  1  1  0  0  0  0
 22 18  2  0  0  0  0
 17 23  1  6  0  0  0
 24 23  1  0  0  0  0
 25 15  2  0  0  0  0
 26 13  1  0  0  0  0
 27  9  1  0  0  0  0
 28  5  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011678

> <DATABASE_NAME>
bmdb

> <SMILES>
SC[C@H](NC(=O)\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H37NO3S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-22(25)24-21(16-28)23(26)27/h9,11,13,15,21,28H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H,26,27)/b18-11+,19-13+,20-15+/t21-/m0/s1

> <INCHI_KEY>
UBCKUGRWFMEXIF-WONWMLGISA-N

> <FORMULA>
C23H37NO3S

> <MOLECULAR_WEIGHT>
407.61

> <EXACT_MASS>
407.249414745

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.78785754192435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-sulfanyl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamido]propanoic acid

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
5.654119356

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.049435375930052

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.041595471416822

> <JCHEM_PKA_STRONGEST_BASIC>
1.452563358758466

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
123.67839999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-sulfanyl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011678

> <GENERIC_NAME>
Geranylgeranylcysteine

$$$$