Mrv1909 02232023362D          

 15 16  0  0  0  0            999 V2000
    1.8985    0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985    1.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -0.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4693    0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -0.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -1.1419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129   -0.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04537

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1

> <INCHI_KEY>
JLSKPBDKNIXMBS-VIFPVBQESA-N

> <FORMULA>
C11H13N3O

> <MOLECULAR_WEIGHT>
203.2404

> <EXACT_MASS>
203.105862053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9024491014926309

> <JCHEM_AVERAGE_POLARIZABILITY>
21.53107691840507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-indol-3-yl)propanamide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.3694344323333335

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.79051814205109

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.949795138253851

> <JCHEM_PKA_STRONGEST_BASIC>
7.966191419613276

> <JCHEM_POLAR_SURFACE_AREA>
84.9

> <JCHEM_REFRACTIVITY>
58.02500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04537

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02063

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tryptophanamide

> <SYNONYMS>
(S)-alpha-Amino-1H-indole-3-propionamide; L-tryptophan amide; L-tryptophanamide

$$$$