Mrv0541 02231217062D          

 30 30  0  0  1  0            999 V2000
   -0.2362    3.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    3.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5864    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    3.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    5.1255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    5.2814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0168    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    6.2168    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    6.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    7.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4472    6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2573    6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274    7.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9873    8.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3375    7.6200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -8.6075    8.3996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.8776    6.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    4.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    3.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    3.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    1.8514    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  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
> <DATABASE_ID>
DB03686

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@H](CSCC1=CC=C(C=C1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13+/m0/s1

> <INCHI_KEY>
InChIKey=OAWORKDPTSAMBZ-QWHCGFSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.72537036421568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
442.11583439

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22N4O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(4-nitrophenyl)methyl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-2.958715290990177

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
442.444

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5761222413138367

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8060857204823835

> <JCHEM_PKA_STRONGEST_BASIC>
9.310374867692637

> <JCHEM_POLAR_SURFACE_AREA>
204.63999999999996

> <JCHEM_REFRACTIVITY>
105.75239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(4-nitrophenyl)methyl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03686

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(P-Nitrobenzyl)Glutathione

$$$$