Mrv1652304062014162D          

 22 23  0  0  0  0            999 V2000
10000.516910000.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.232210001.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.945010000.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.657810001.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.370410000.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.657810001.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.805110001.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.091310000.6897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.379610001.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0913 9999.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.805110001.9235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.5169 9999.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.9450 9999.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6596 9999.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7459 9998.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5528 9998.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9653 9999.1766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.4133 9999.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1937 9998.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4484 9997.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2556 9997.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8078 9997.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  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
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 15 19  2  0  0  0  0
 22 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 10  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0064086

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O4/c1-8(19)13(16)14(20)18-12(15(21)22)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22)/t8-,12+,13+/m1/s1

> <INCHI_KEY>
KAFKKRJQHOECGW-JCOFBHIZSA-N

> <FORMULA>
C15H19N3O4

> <MOLECULAR_WEIGHT>
305.334

> <EXACT_MASS>
305.137556104

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.510142067075353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-2.25438824477311

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.472088202691715

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.783334237909041

> <JCHEM_PKA_STRONGEST_BASIC>
7.922179039227511

> <JCHEM_POLAR_SURFACE_AREA>
128.44

> <JCHEM_REFRACTIVITY>
79.46270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064086

> <GENERIC_NAME>
Threonyltryptophan

$$$$