Mrv0541 08141218122D
23 23 0 0 0 0 999 V2000
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.0164 4.0145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.8414 2.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
7 3 2 0 0 0 0
8 4 2 0 0 0 0
8 7 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 9 1 0 0 0 0
11 10 1 0 0 0 0
12 7 1 0 0 0 0
13 5 1 0 0 0 0
13 8 1 0 0 0 0
14 9 2 0 0 0 0
15 10 1 0 0 0 0
16 11 1 0 0 0 0
17 12 2 0 0 0 0
18 12 1 0 0 0 0
22 6 1 0 0 0 0
23 19 1 0 0 0 0
23 20 1 0 0 0 0
23 21 2 0 0 0 0
23 22 1 0 0 0 0
M CHG 3 18 -1 19 -1 20 -1
M END
> <DATABASE_ID>
M2MDB001862
> <DATABASE_NAME>
M2MDB
> <SMILES>
OC(COP([O-])([O-])=O)C(O)C(=O)CNC1=CC=CC=C1C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3
> <INCHI_KEY>
QKMBYNRMPRKVTO-UHFFFAOYSA-K
> <FORMULA>
C12H13NO9P
> <MOLECULAR_WEIGHT>
346.2067
> <EXACT_MASS>
346.032792531
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
29.58165605131046
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[3,4-dihydroxy-2-oxo-5-(phosphonatooxy)pentyl]amino}benzoate
> <ALOGPS_LOGP>
-0.09
> <JCHEM_LOGP>
-0.5022199484053262
> <ALOGPS_LOGS>
-1.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
4.60088890796579
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4783402351175567
> <JCHEM_PKA_STRONGEST_BASIC>
0.2737084817385371
> <JCHEM_POLAR_SURFACE_AREA>
182.10999999999999
> <JCHEM_REFRACTIVITY>
86.3126
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.51e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[3,4-dihydroxy-2-oxo-5-(phosphonatooxy)pentyl]amino}benzoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21467
> <GENERIC_NAME>
1-(2-Carboxyphenylamino)-1'-deoxyribulose-5'-phosphate
$$$$