Mrv0541 02241222112D
23 23 0 0 1 0 999 V2000
11.7066 -11.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7066 -10.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4229 -11.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9827 -11.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9827 -10.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4191 -10.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1355 -11.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2702 -11.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2702 -10.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1355 -10.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4153 -9.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8518 -11.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5643 -11.5492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8855 -12.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2769 -11.9585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5605 -10.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9894 -11.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2806 -12.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7057 -11.9548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4183 -11.5417 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.7329 -12.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1074 -10.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2066 -11.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 6 0 0 0
15 17 1 0 0 0 0
15 18 1 1 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
8 9 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0029956
> <DATABASE_NAME>
MIME
> <SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)CNC1=C(C=CC=C1)C(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)/t10-,11+/m1/s1
> <INCHI_KEY>
QKMBYNRMPRKVTO-MNOVXSKESA-N
> <FORMULA>
C12H16NO9P
> <MOLECULAR_WEIGHT>
349.2305
> <EXACT_MASS>
349.056267627
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
30.76095090784712
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[(3R,4R)-3,4-dihydroxy-2-oxo-5-(phosphonooxy)pentyl]amino}benzoic acid
> <ALOGPS_LOGP>
-0.91
> <JCHEM_LOGP>
-0.5022199484053262
> <ALOGPS_LOGS>
-2.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
4.600888907965788
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4783402351175567
> <JCHEM_PKA_STRONGEST_BASIC>
0.2737084817385371
> <JCHEM_POLAR_SURFACE_AREA>
173.62
> <JCHEM_REFRACTIVITY>
77.7189
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.55e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[(3R,4R)-3,4-dihydroxy-2-oxo-5-(phosphonooxy)pentyl]amino}benzoic acid
> <JCHEM_VEBER_RULE>
0
$$$$