Mrv0541 02231217272D          

 26 25  0  0  1  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    3.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    0.9868    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
DB04132

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCSC[C@@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12+/m0/s1

> <INCHI_KEY>
InChIKey=HXJDWCWJDCOHDG-NWDGAFQWSA-O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.16052797362768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
392.185531397

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C16H30N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-carboxy-3-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(hexylsulfanyl)ethyl]carbamoyl}propan-1-aminium

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-2.3790438018559343

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
392.491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.762471224307775

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8122583657045177

> <JCHEM_PKA_STRONGEST_BASIC>
9.311742587776495

> <JCHEM_POLAR_SURFACE_AREA>
160.43999999999997

> <JCHEM_REFRACTIVITY>
108.18349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-carboxy-3-{[(1S)-1-(carboxymethylcarbamoyl)-2-(hexylsulfanyl)ethyl]carbamoyl}propan-1-aminium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04132

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Hexylglutathione

$$$$