Mrv1652304062014182D          

 23 25  0  0  0  0            999 V2000
10002.1009 9999.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8128 9999.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.100910000.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8095 9997.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7175 9999.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.0502 9999.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3051 9998.4306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1301 9998.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3850 9999.2152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.717510000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.432010000.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.574110000.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.288610000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.003110001.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.003110000.9377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.487810001.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.680910001.9297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.268410001.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.820410000.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.461310001.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.206410000.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7584 9999.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5655 9999.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  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
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  4  1  1  0  0  0
  9  1  1  6  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  6  0  0  0
 10 15  1  0  0  0  0
 13 12  1  0  0  0  0
 18 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 18 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064097

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N1C[C@H](O)C[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O4/c17-12(5-9-7-18-13-4-2-1-3-11(9)13)15(21)19-8-10(20)6-14(19)16(22)23/h1-4,7,10,12,14,18,20H,5-6,8,17H2,(H,22,23)/t10-,12+,14+/m1/s1

> <INCHI_KEY>
XMEUQXQNFRSXLF-OSMZGAPFSA-N

> <FORMULA>
C16H19N3O4

> <MOLECULAR_WEIGHT>
317.345

> <EXACT_MASS>
317.137556104

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.87509307918836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-2.500221613063992

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.806099161171513

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6014954115091773

> <JCHEM_PKA_STRONGEST_BASIC>
7.951982196595935

> <JCHEM_POLAR_SURFACE_AREA>
119.65

> <JCHEM_REFRACTIVITY>
82.50720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064097

> <GENERIC_NAME>
Tryptophylhydroxyproline

$$$$