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 $$$$