Mrv1652304062014182D          

 23 24  0  0  0  0            999 V2000
   -6.2116   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -2.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   -3.1097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099   -2.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  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
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064099

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(C)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O3/c1-3-10(2)15(17(22)23)20-16(21)13(18)8-11-9-19-14-7-5-4-6-12(11)14/h4-7,9-10,13,15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)

> <INCHI_KEY>
PITVQFJBUFDJDD-UHFFFAOYSA-N

> <FORMULA>
C17H23N3O3

> <MOLECULAR_WEIGHT>
317.3828

> <EXACT_MASS>
317.173941617

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.84850746581402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.291325648424305

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.821619020946752

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.876719430670759

> <JCHEM_PKA_STRONGEST_BASIC>
7.95922104064768

> <JCHEM_POLAR_SURFACE_AREA>
108.21000000000001

> <JCHEM_REFRACTIVITY>
87.0968

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064099

> <GENERIC_NAME>
Tryptophyl-Isoleucine

$$$$