Mrv1652305152119202D
17 17 0 0 1 0 999 V2000
0.6725 2.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3870 4.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5506 3.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1381 4.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9986 2.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1015 2.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1015 4.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3870 3.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8159 3.2332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3311 4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 2.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8159 4.0582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2449 3.2332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1015 5.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7180 4.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 1.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8159 2.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
8 1 1 0 0 0 0
8 2 1 0 0 0 0
8 6 1 0 0 0 0
9 6 1 0 0 0 0
10 4 1 0 0 0 0
11 9 1 0 0 0 0
12 7 2 0 0 0 0
9 12 1 1 0 0 0
13 5 1 0 0 0 0
13 10 1 0 0 0 0
13 11 1 0 0 0 0
7 14 1 4 0 0 0
15 10 2 0 0 0 0
16 11 2 0 0 0 0
9 17 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0027651
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](CC(C)C)(N=CO)C(=O)N1CCCC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O3/c1-8(2)6-9(12-7-14)11(16)13-5-3-4-10(13)15/h7-9H,3-6H2,1-2H3,(H,12,14)/t9-/m0/s1
> <INCHI_KEY>
RJUBCHXDUMKQQH-VIFPVBQESA-N
> <FORMULA>
C11H18N2O3
> <MOLECULAR_WEIGHT>
226.276
> <EXACT_MASS>
226.131742448
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
23.57329985677521
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-[(2S)-4-methyl-1-oxo-1-(2-oxopyrrolidin-1-yl)pentan-2-yl]carboximidic acid
> <ALOGPS_LOGP>
0.51
> <JCHEM_LOGP>
0.8974955853333333
> <ALOGPS_LOGS>
-2.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.904888868484306
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.502491456875784
> <JCHEM_PKA_STRONGEST_BASIC>
2.3715224328888365
> <JCHEM_POLAR_SURFACE_AREA>
69.97
> <JCHEM_REFRACTIVITY>
58.82600000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.64e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-4-methyl-1-oxo-1-(2-oxopyrrolidin-1-yl)pentan-2-yl]carboximidic acid
> <JCHEM_VEBER_RULE>
0
$$$$