Mrv0541 02231216042D          

 18 18  0  0  1  0            999 V2000
    3.1475    2.7532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -2.0713    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.9190    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  1  0  0  0
M  CHG  2  12  -1  13  -1
M  END
> <DATABASE_ID>
DB02236

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC(=O)N[C@@H]1O[C@@H](COP([O-])([O-])=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-2/t3-,5-,6+,7+/m0/s1

> <INCHI_KEY>
InChIKey=OBQMLSFOUZUIOB-DOAVWBMOSA-L

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.412346231089437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
284.040951914

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C7H13N2O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R,5R)-5-(2-aminoacetamido)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-4.650616976017662

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MASS>
284.1605

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.245768050847792

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2255744528280514

> <JCHEM_PKA_STRONGEST_BASIC>
8.141960108603826

> <JCHEM_POLAR_SURFACE_AREA>
177.23

> <JCHEM_REFRACTIVITY>
53.051399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(2-aminoacetamido)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02236

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycinamide Ribonucleotide

$$$$