Mrv1652303102016482D          

 21 21  0  0  1  0            999 V2000
    8.8172  -16.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4303  -15.4559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2149  -15.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8281  -15.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127  -15.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2258  -14.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0104  -15.1166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6235  -14.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4081  -14.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4519  -13.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6673  -13.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4958  -12.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7112  -12.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5397  -11.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7860  -11.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722  -10.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6792  -10.3063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917  -11.0207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2588  -14.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8719  -14.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742  -14.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 19  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  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
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095991

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@H](CCCCNC(=O)CCCCC1CCSS1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N2O3S2/c15-12(14(18)19)6-3-4-9-16-13(17)7-2-1-5-11-8-10-20-21-11/h11-12H,1-10,15H2,(H,16,17)(H,18,19)/t11?,12-/m1/s1

> <INCHI_KEY>
COTIXRRJLCSLLS-PIJUOVFKSA-N

> <FORMULA>
C14H26N2O3S2

> <MOLECULAR_WEIGHT>
334.498

> <EXACT_MASS>
334.138484088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.78029032523753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-6-[5-(1,2-dithiolan-3-yl)pentanamido]hexanoic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.8170249658909206

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.876709047638645

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2426573474053453

> <JCHEM_PKA_STRONGEST_BASIC>
9.52653029055576

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
88.98099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-6-[5-(1,2-dithiolan-3-yl)pentanamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095991

> <GENERIC_NAME>
Lipoyllysine

$$$$