Mrv0541 02231217152D          

 31 31  0  0  1  0            999 V2000
   -0.9506   -1.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -2.1079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3009   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211   -1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511   -0.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -0.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7313    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414    0.8543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114    1.6339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2713    2.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216    1.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617    1.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8916    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7017    2.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9718    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4317    4.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7017    4.9080    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216    3.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515    3.1930    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
   -5.8114   -0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313   -1.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -2.1079    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
   -4.1912   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414   -3.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -3.5111    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  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03889

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H23BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12+,17-/m0/s1

> <INCHI_KEY>
InChIKey=OGZMPQOWGQBWAV-JKDFXYPNSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.979190233746955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
522.041997069

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23BrN4O8S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-2.020497752483551

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
523.356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.429180400996017

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7704942569826732

> <JCHEM_PKA_STRONGEST_BASIC>
9.308504998113843

> <JCHEM_POLAR_SURFACE_AREA>
202.51999999999998

> <JCHEM_REFRACTIVITY>
122.91749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03889

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(N-Hydroxy-N-Bromophenylcarbamoyl)Glutathione

$$$$