TOX
  Mrv0541 02241214132D          

 17 18  0  0  0  0            999 V2000
   -1.6942   -0.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.6410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0532   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    2.0916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -2.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    3.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    2.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -1.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08638

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(CO)CC1=CN(OO)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O3/c12-9(7-14)5-8-6-13(16-15)11-4-2-1-3-10(8)11/h1-4,6,9,14-15H,5,7,12H2/t9-/m0/s1

> <INCHI_KEY>
InChIKey=WLTOGJLLRPHRCR-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.937206969075163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
222.100442324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1-hydroperoxy-1H-indol-3-yl)propan-1-ol

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.3349003930000005

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
222.2405

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.11638308480126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.404824928796378

> <JCHEM_PKA_STRONGEST_BASIC>
9.313224030160546

> <JCHEM_POLAR_SURFACE_AREA>
80.64

> <JCHEM_REFRACTIVITY>
60.86090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(1-hydroperoxyindol-3-yl)propan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08638

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-AMINO-3-(1-HYDROPEROXY-1H-INDOL-3-YL)PROPAN-1-OL

$$$$