Mrv1652304062014002D          

 24 25  0  0  0  0            999 V2000
10000.7079 9998.9199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9936 9998.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2791 9998.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5637 9998.5075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8496 9998.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1356 9998.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4194 9998.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7052 9998.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9892 9998.9199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5637 9997.6825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2791 9999.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.993610000.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.422610000.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7079 9999.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4226 9998.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1371 9998.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8908 9998.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.4428 9999.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0303 9999.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.2234 9999.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1457 9997.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9525 9997.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.5046 9998.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.2497 9999.0259    0.0000 C   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 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  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  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
  1 14  1  6  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 17 21  2  0  0  0  0
 24 18  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063993

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCCC[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)/t13-,15-/m0/s1

> <INCHI_KEY>
RVKIPWVMZANZLI-ZFWWWQNUSA-N

> <FORMULA>
C17H24N4O3

> <MOLECULAR_WEIGHT>
332.404

> <EXACT_MASS>
332.184840649

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.49830861799023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.8776183533987376

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.764870259065663

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7935604778021306

> <JCHEM_PKA_STRONGEST_BASIC>
10.212660030579086

> <JCHEM_POLAR_SURFACE_AREA>
134.23

> <JCHEM_REFRACTIVITY>
90.81240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063993

> <GENERIC_NAME>
Lysyltryptophan

$$$$