Mrv1652303072020242D          

 23 24  0  0  0  0            999 V2000
   -0.6077   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7633    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    1.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972    0.7633    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1472    0.7633    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6077   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -1.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -3.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952   -2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -3.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -3.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -3.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -4.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -5.2384    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 15 20  2  0  0  0  0
M  CHG  3   5  -1   6  -1  23  -1
M  END
> <DATABASE_ID>
M2MDB006317

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC1C(O)C(NC2=C(C=CC=C2)C([O-])=O)OC1COP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3

> <INCHI_KEY>
PMFMJXPRNJUYMB-UHFFFAOYSA-K

> <FORMULA>
C12H13NO9P

> <MOLECULAR_WEIGHT>
346.209

> <EXACT_MASS>
346.03443874

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.014821716585217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}amino)benzoate

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.15358638733333307

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.479601137460893

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2253408707793954

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1194422626628873

> <JCHEM_POLAR_SURFACE_AREA>
174.27

> <JCHEM_REFRACTIVITY>
84.6742

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}amino)benzoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24200

> <GENERIC_NAME>
N-(5-phosphoribosyl)-anthranilate

$$$$