Mrv1652305221920512D
12 12 0 0 0 0 999 V2000
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2820 0.5872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 1.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 4 1 0 0 0 0
9 3 1 0 0 0 0
9 5 1 0 0 0 0
9 6 1 0 0 0 0
10 6 2 0 0 0 0
11 7 2 0 0 0 0
12 7 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022202
> <DATABASE_NAME>
foodb
> <SMILES>
NCC(=O)N1CCCC1C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)
> <INCHI_KEY>
KZNQNBZMBZJQJO-UHFFFAOYSA-N
> <FORMULA>
C7H12N2O3
> <MOLECULAR_WEIGHT>
172.1818
> <EXACT_MASS>
172.08479226
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
16.601215852144826
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid
> <ALOGPS_LOGP>
-2.65
> <JCHEM_LOGP>
-3.676007803741153
> <ALOGPS_LOGS>
0.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6122621941395576
> <JCHEM_PKA_STRONGEST_BASIC>
8.132394754718373
> <JCHEM_POLAR_SURFACE_AREA>
83.63
> <JCHEM_REFRACTIVITY>
40.9899
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.79e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
gly-pro
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022202
> <GENERIC_NAME>
Glycylproline
$$$$