Mrv1652304062013462D          

 23 25  0  0  0  0            999 V2000
    2.8974   -1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    2.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307    3.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8502    2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706    2.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063911

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1CNC(C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O4/c20-10-6-13(18-8-10)15(21)19-14(16(22)23)5-9-7-17-12-4-2-1-3-11(9)12/h1-4,7,10,13-14,17-18,20H,5-6,8H2,(H,19,21)(H,22,23)

> <INCHI_KEY>
PMCORMXOLUUGHL-UHFFFAOYSA-N

> <FORMULA>
C16H19N3O4

> <MOLECULAR_WEIGHT>
317.3398

> <EXACT_MASS>
317.137556111

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.42130643167441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-2.4994513312001323

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.482161213481206

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7262120867068087

> <JCHEM_PKA_STRONGEST_BASIC>
9.11599573233732

> <JCHEM_POLAR_SURFACE_AREA>
114.45

> <JCHEM_REFRACTIVITY>
82.38510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063911

> <GENERIC_NAME>
Hydroxyprolyl-Tryptophan

$$$$