Mrv1652304032018482D          

 23 24  0  0  0  0            999 V2000
   -0.7198    5.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    5.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   10.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   11.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   11.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    6.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   10.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    5.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    9.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   10.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    8.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   11.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    6.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    7.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    6.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    9.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   11.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    7.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    7.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    6.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    5.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  4  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062264

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CC(N=C(O)C(N)CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O3/c1-10(2)7-15(17(22)23)20-16(21)13(18)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)

> <INCHI_KEY>
LYMVXFSTACVOLP-UHFFFAOYSA-N

> <FORMULA>
C17H23N3O3

> <MOLECULAR_WEIGHT>
317.3828

> <EXACT_MASS>
317.173941617

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.731404223137346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-4-methylpentanoic acid

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
0.24021180042177614

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.471885434574694

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5939503565769453

> <JCHEM_PKA_STRONGEST_BASIC>
9.482535337810866

> <JCHEM_POLAR_SURFACE_AREA>
111.7

> <JCHEM_REFRACTIVITY>
87.6955

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062264

> <GENERIC_NAME>
Tryptophyl-Leucine

$$$$