Mrv1652306172222212D
29 30 0 0 1 0 999 V2000
0.8839 -0.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1893 -0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0333 0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2032 2.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 -1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 1.8053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7512 2.2902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0837 1.8053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3387 1.0206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0399 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 -0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8538 0.3532 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.7512 3.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2991 2.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5550 -2.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8604 -1.9078 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.6077 0.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7571 -0.8092 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.3856 2.0180 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.8559 0.9785 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.3460 2.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8163 1.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 1.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6010 1.7631 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 2.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0161 2.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5004 1.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7132 0.2856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 2 0 0 0 0
5 2 1 0 0 0 0
6 1 1 0 0 0 0
6 3 2 0 0 0 0
7 4 1 1 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
13 2 2 0 0 0 0
13 3 1 0 0 0 0
10 13 1 1 0 0 0
8 14 1 6 0 0 0
9 15 1 6 0 0 0
16 11 2 0 0 0 0
17 11 1 0 0 0 0
18 12 2 0 0 0 0
19 12 1 0 0 0 0
23 4 1 0 0 0 0
24 7 1 0 0 0 0
24 10 1 0 0 0 0
25 20 1 0 0 0 0
25 21 1 0 0 0 0
25 22 2 0 0 0 0
25 23 1 0 0 0 0
7 26 1 6 0 0 0
8 27 1 1 0 0 0
9 28 1 1 0 0 0
10 29 1 6 0 0 0
M CHG 5 13 1 17 -1 19 -1 20 -1 21 -1
M END
> <DATABASE_ID>
MMDBc0056285
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(COP([O-])([O-])=O)O[C@@]([H])([N+]2=CC(=CC(=C2)C([O-])=O)C([O-])=O)[C@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C12H14NO11P/c14-8-7(4-23-25(20,21)22)24-10(9(8)15)13-2-5(11(16)17)1-6(3-13)12(18)19/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,21,22)/p-3/t7-,8-,9-,10-/m1/s1
> <INCHI_KEY>
QZWRRRIWSQHKCZ-ZYUZMQFOSA-K
> <FORMULA>
C12H11NO11P
> <MOLECULAR_WEIGHT>
376.191
> <EXACT_MASS>
376.008617916
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
30.53523613473952
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1lambda5-pyridin-1-ylium-3,5-dicarboxylate
> <JCHEM_LOGP>
-5.779822393471745
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.4472247835078407
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1873352870960847
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319662492549854
> <JCHEM_POLAR_SURFACE_AREA>
206.24999999999997
> <JCHEM_REFRACTIVITY>
96.57219999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1lambda5-pyridin-1-ylium-3,5-dicarboxylate
> <JCHEM_VEBER_RULE>
0
$$$$