Mrv1652304062014192D          

 22 24  0  0  0  0            999 V2000
   -1.3654    3.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    3.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    4.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    2.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    1.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064103

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC1=CNC2=C1C=CC=C2)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O3/c17-12(15(20)19-7-3-6-14(19)16(21)22)8-10-9-18-13-5-2-1-4-11(10)13/h1-2,4-5,9,12,14,18H,3,6-8,17H2,(H,21,22)

> <INCHI_KEY>
DXYQIGZZWYBXSD-UHFFFAOYSA-N

> <FORMULA>
C16H19N3O3

> <MOLECULAR_WEIGHT>
301.3404

> <EXACT_MASS>
301.142641489

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.19289397798662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.351867728880192

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.146156517368485

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7205231202534814

> <JCHEM_PKA_STRONGEST_BASIC>
7.952038044117942

> <JCHEM_POLAR_SURFACE_AREA>
99.41999999999999

> <JCHEM_REFRACTIVITY>
81.1893

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trp-pro

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064103

> <GENERIC_NAME>
Tryptophyl-Proline

$$$$