Mrv1652306172222182D
22 21 0 0 1 0 999 V2000
3.3979 3.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5877 4.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9379 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6384 5.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4485 5.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0476 3.4164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7481 4.3519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0983 4.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9886 5.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0181 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3177 2.6369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2882 4.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3683 4.0401 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
8.7987 5.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7186 6.6906 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.6974 2.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9675 4.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8283 3.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 2.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7776 4.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2080 3.7283 0.0000 H 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 4 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
6 12 1 1 0 0 0
7 13 1 1 0 0 0
13 8 2 0 0 0 0
8 14 1 4 0 0 0
15 9 2 0 0 0 0
16 9 1 0 0 0 0
17 10 2 0 0 0 0
18 10 1 0 0 0 0
19 11 2 0 0 0 0
20 11 1 0 0 0 0
6 21 1 1 0 0 0
7 22 1 1 0 0 0
M CHG 2 14 -1 16 -1
M END
> <DATABASE_ID>
MMDBc0056156
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](N)(CCC[C@]([H])(N=C([O-])CCC([O-])=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2/t6-,7-/m0/s1
> <INCHI_KEY>
GLXUWZBUPATPBR-BQBZGAKWSA-L
> <FORMULA>
C11H16N2O7
> <MOLECULAR_WEIGHT>
288.257
> <EXACT_MASS>
288.096848023
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
26.40018975759263
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(1S,5S)-5-amino-1,5-dicarboxypentyl]-C-hydroxycarbonimidoyl}propanoate
> <JCHEM_LOGP>
-2.9472963276592634
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.5901543406295393
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9057477622658001
> <JCHEM_PKA_STRONGEST_BASIC>
9.526628437941618
> <JCHEM_POLAR_SURFACE_AREA>
176.16999999999996
> <JCHEM_REFRACTIVITY>
85.8856
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1S,5S)-5-amino-1,5-dicarboxypentyl]-C-hydroxycarbonimidoyl}propanoate
> <JCHEM_VEBER_RULE>
0
$$$$