Mrv1652305271900072D          

 36 35  0  0  1  0            999 V2000
    9.8067   -6.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067   -7.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5212   -7.6588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5212   -8.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356   -8.8963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356   -9.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9501  -10.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9501  -10.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646  -11.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646  -12.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3791  -12.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3791  -13.4338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0934  -13.8463    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0934  -14.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8080  -15.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8080  -15.9088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5225  -16.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5225  -17.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2368  -17.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2368  -18.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9513  -18.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9513  -19.6213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6659  -20.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6659  -20.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3803  -21.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0921   -6.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5245   -8.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356   -7.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067   -8.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356  -11.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2368  -15.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6659  -18.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2368  -20.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9481  -19.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4784  -20.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  1  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  1  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  1  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 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  1  0  0  0
  4 30  2  0  0  0  0
  8 31  2  0  0  0  0
 17 32  2  0  0  0  0
 21 33  2  0  0  0  0
 22 34  1  1  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023231

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1

> <INCHI_KEY>
DJWYOLJPSHDSAL-ROUUACIJSA-N

> <FORMULA>
C22H42N4O8S2

> <MOLECULAR_WEIGHT>
554.721

> <EXACT_MASS>
554.24440572

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.41677010534338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[2-({2-[(2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}ethyl)disulfanyl]ethyl}carbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-3.379128931333332

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.980423925289173

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.383448763384695

> <JCHEM_PKA_STRONGEST_BASIC>
-2.786005263248618

> <JCHEM_POLAR_SURFACE_AREA>
197.31999999999996

> <JCHEM_REFRACTIVITY>
139.8344

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pantethine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023231

> <GENERIC_NAME>
D-Pantethine

$$$$