Mrv0541 05041404302D          

 34 34  0  0  1  0            999 V2000
    3.1110    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    3.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    3.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119   -2.1079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5414   -0.0811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7313    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520   -1.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -1.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515   -0.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    3.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815   -1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -3.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418   -3.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    4.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    4.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114    1.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    0.8543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718   -2.7316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    0.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
  9 17  1  1  0  0  0
 18  6  1  0  0  0  0
 18 15  1  0  0  0  0
 10 19  1  1  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 16  2  0  0  0  0
 28 20  2  0  0  0  0
 29 20  2  0  0  0  0
 30 21  2  0  0  0  0
 31 21  2  0  0  0  0
 32  7  1  0  0  0  0
 32 12  1  0  0  0  0
  9 33  1  1  0  0  0
 10 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02458

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CCC(=O)N[C@@]([H])(CSC1=C(C=C(C=C1)N(=O)=O)N(=O)=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1

> <INCHI_KEY>
FXEUKVKGTKDDIQ-UWVGGRQHSA-N

> <FORMULA>
C16H19N5O10S

> <MOLECULAR_WEIGHT>
473.415

> <EXACT_MASS>
473.085262543

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0048812688004727

> <JCHEM_AVERAGE_POLARIZABILITY>
42.87723477450588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-3.297871065415535

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.8812041771420285

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5947150355937323

> <JCHEM_PKA_STRONGEST_BASIC>
9.30631875603718

> <JCHEM_POLAR_SURFACE_AREA>
250.45999999999995

> <JCHEM_REFRACTIVITY>
108.34049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02458

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01572; DB04412

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(2,4-dinitrophenyl)glutathione

> <SYNONYMS>
dinitrophenyl-S-glutathione; DNP-S-glutathione; DNP-SGc

$$$$