Mrv1652304062014192D          

 24 25  0  0  0  0            999 V2000
   -7.5706   -2.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8561   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416   -2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837   -2.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -1.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -3.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -3.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8799   -2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982   -1.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837   -0.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -0.9093    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064100

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N4O3/c18-8-4-3-7-15(17(23)24)21-16(22)13(19)9-11-10-20-14-6-2-1-5-12(11)14/h1-2,5-6,10,13,15,20H,3-4,7-9,18-19H2,(H,21,22)(H,23,24)

> <INCHI_KEY>
DZHDVYLBNKMLMB-UHFFFAOYSA-N

> <FORMULA>
C17H24N4O3

> <MOLECULAR_WEIGHT>
332.3975

> <EXACT_MASS>
332.184840654

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.566846841691024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-1.814760139853116

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.91936649636487

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7867433464631217

> <JCHEM_PKA_STRONGEST_BASIC>
10.207790055783875

> <JCHEM_POLAR_SURFACE_AREA>
134.23000000000002

> <JCHEM_REFRACTIVITY>
90.8124

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064100

> <GENERIC_NAME>
Tryptophyl-Lysine

$$$$