Mrv1909 02062018362D          

 17 18  0  0  0  0            999 V2000
    0.4395   -1.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    2.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -1.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    0.5270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    1.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6647   -0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
 11  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08638

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC1=CN(OO)C2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O4/c12-9(11(14)15)5-7-6-13(17-16)10-4-2-1-3-8(7)10/h1-4,6,9,16H,5,12H2,(H,14,15)/t9-/m0/s1

> <INCHI_KEY>
STOHYHPMXPRWTJ-VIFPVBQESA-N

> <FORMULA>
C11H12N2O4

> <MOLECULAR_WEIGHT>
236.224

> <EXACT_MASS>
236.079706882

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9908229916550343

> <JCHEM_AVERAGE_POLARIZABILITY>
22.808247387750384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1-hydroperoxy-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-1.6072798839034625

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.338426579674055

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0315186514134753

> <JCHEM_PKA_STRONGEST_BASIC>
9.347229185079831

> <JCHEM_POLAR_SURFACE_AREA>
97.71

> <JCHEM_REFRACTIVITY>
60.72830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(1-hydroperoxyindol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08638

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-hydroperoxy-L-tryptophan

$$$$