Mrv1652306172222192D
22 21 0 0 1 0 999 V2000
7.4763 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1908 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9052 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6197 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9052 2.6664 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3342 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6197 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9052 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.0164 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
4 2 1 0 0 0 0
7 3 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 8 1 0 0 0 0
10 9 1 0 0 0 0
11 7 1 0 0 0 0
7 12 1 1 0 0 0
13 4 1 0 0 0 0
13 5 1 0 0 0 0
14 6 1 0 0 0 0
15 8 2 0 0 0 0
9 16 1 1 0 0 0
10 17 1 6 0 0 0
18 11 2 0 0 0 0
19 11 1 0 0 0 0
7 20 1 1 0 0 0
9 21 1 1 0 0 0
10 22 1 6 0 0 0
M CHG 1 12 1
M END
> <DATABASE_ID>
MMDBc0056197
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]([NH3+])(CCCCNCC(=O)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H22N2O6/c12-7(11(18)19)3-1-2-4-13-5-8(15)10(17)9(16)6-14/h7,9-10,13-14,16-17H,1-6,12H2,(H,18,19)/p+1/t7-,9+,10-/m0/s1
> <INCHI_KEY>
SMNBVUPHZDTVSW-SFGNSQDASA-O
> <FORMULA>
C11H23N2O6
> <MOLECULAR_WEIGHT>
279.312
> <EXACT_MASS>
279.155062889
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
28.982866902042307
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S)-1-carboxy-5-{[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl]amino}pentan-1-aminium
> <JCHEM_LOGP>
-4.846790795729175
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.547181784150785
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.242472745812361
> <JCHEM_PKA_STRONGEST_BASIC>
9.344807270465052
> <JCHEM_POLAR_SURFACE_AREA>
154.73
> <JCHEM_REFRACTIVITY>
77.21489999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-carboxy-5-{[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl]amino}pentan-1-aminium
> <JCHEM_VEBER_RULE>
0
$$$$