Mrv1533005141521452D          

 20 22  0  0  0  0            999 V2000
   -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
   -0.1435   -0.0305    0.0000 C   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
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    1.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621    3.0922    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2621    1.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 O   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  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 12  1  0  0  0  0
  7 16  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 20  1  0  0  0  0
M  CHG  1  14  -1
M  END
> <DATABASE_ID>
FDB030931

> <DATABASE_NAME>
foodb

> <SMILES>
[O-]C(=O)C1CCCN1C(=O)CC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O3/c18-14(17-7-3-6-13(17)15(19)20)8-10-9-16-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,16H,3,6-8H2,(H,19,20)/p-1

> <INCHI_KEY>
STGVBTJKCSSKNP-UHFFFAOYSA-M

> <FORMULA>
C15H15N2O3

> <MOLECULAR_WEIGHT>
271.297

> <EXACT_MASS>
271.108815931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.476297617133184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.4459026786666658

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.057809965571316

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0363726512037115

> <JCHEM_PKA_STRONGEST_BASIC>
-2.321503879975618

> <JCHEM_POLAR_SURFACE_AREA>
76.23

> <JCHEM_REFRACTIVITY>
84.27570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030931

> <GENERIC_NAME>
indole-3-acetyl-proline

$$$$