Mrv1652309092223262D
18 18 0 0 0 0 999 V2000
0.9919 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2276 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0481 -0.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3244 0.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0781 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 -0.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9360 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6505 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3649 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0794 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3649 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9360 1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 1.3480 0.0000 O 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 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 2 0 0 0 0
13 15 1 0 0 0 0
10 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341379
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CCC(NC(=O)C1CCC(=O)N1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O6/c13-7-3-1-5(11-7)9(16)12-6(10(17)18)2-4-8(14)15/h5-6H,1-4H2,(H,11,13)(H,12,16)(H,14,15)(H,17,18)
> <INCHI_KEY>
YRUFRJRFQFBNQR-UHFFFAOYSA-N
> <FORMULA>
C10H14N2O6
> <MOLECULAR_WEIGHT>
258.23
> <EXACT_MASS>
258.085186179
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
23.944272081868395
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(5-oxopyrrolidin-2-yl)formamido]pentanedioic acid
> <JCHEM_LOGP>
-1.7793394046666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.194877917668711
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.376878243734846
> <JCHEM_PKA_STRONGEST_BASIC>
-2.1872123139788826
> <JCHEM_POLAR_SURFACE_AREA>
132.8
> <JCHEM_REFRACTIVITY>
56.17560000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-[(5-oxopyrrolidin-2-yl)formamido]pentanedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$