Mrv0541 02241222032D          

 23 24  0  0  1  0            999 V2000
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   -0.6078   -1.2991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8443   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2897   -3.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -4.5710    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  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0598   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -0.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -0.4672    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006   -0.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    0.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709   -1.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 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
M  END
> <DATABASE_ID>
YMDB00054

> <DATABASE_NAME>
YMDB

> <SMILES>
O[C@H]1[C@@H](O)[C@H](NC2=CC=CC=C2C(O)=O)O[C@@H]1COP(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)/t8-,9-,10-,11-/m1/s1

> <INCHI_KEY>
PMFMJXPRNJUYMB-GWOFURMSSA-N

> <FORMULA>
C12H16NO9P

> <MOLECULAR_WEIGHT>
349.2305

> <EXACT_MASS>
349.056267627

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.590674563134687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-0.15358638733333307

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.479601137460891

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2253408707793971

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1194422626628873

> <JCHEM_POLAR_SURFACE_AREA>
165.77999999999997

> <JCHEM_REFRACTIVITY>
76.08050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nprat

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00054

> <GENERIC_NAME>
N-(5-phospho-beta-D-ribosyl)anthranilic acid

> <SYNONYMS>
N-(2-carboxylatophenyl)-5-O-phosphonato-beta-D-ribofuranosylamine; N-(5-Phospho-beta-D-ribosyl)anthranilate; N-(5-Phospho-D-ribosyl)anthranilate; N-(5-Phosphoribosyl)anthranilate; N-(5-Phosphoribosyl)anthranilic acid; N-(5'-Phosphoribosyl)anthranilate; N-(5'-Phosphoribosyl)anthranilic acid; NPRAT

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