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
$$$$