Mrv0541 02231216372D          

 23 22  0  0  1  0            999 V2000
   12.6177    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    2.3349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03003

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@H](CS(O)(=O)=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6+/m0/s1

> <INCHI_KEY>
InChIKey=QGWRMTHFAZVWAM-NTSWFWBYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
31.329885682096325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
355.068549847

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N3O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-sulfoethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-4.9880977622805025

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MASS>
355.322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4452866869992933

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9014336545335091

> <JCHEM_PKA_STRONGEST_BASIC>
9.310274309379945

> <JCHEM_POLAR_SURFACE_AREA>
213.18999999999997

> <JCHEM_REFRACTIVITY>
71.32629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-sulfoethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03003

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glutathione Sulfonic Acid

$$$$