Mrv0541 02231217402D          

 31 33  0  0  1  0            999 V2000
    2.3435   -5.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -5.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9234   -5.9395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0097   -6.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -7.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -7.9161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -8.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -7.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -8.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -5.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -4.7201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2010   -4.6338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6135   -3.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -4.1070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -3.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 14 31  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04418

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C(N[C@@H](CC(O)=O)C(O)=O)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1

> <INCHI_KEY>
OFBHPPMPBOJXRT-VWJPMABRSA-N

> <FORMULA>
C14H18N5O11P

> <MOLECULAR_WEIGHT>
463.2934

> <EXACT_MASS>
463.074042955

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.896221557728186

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41220188691169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-4.966493556760103

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.1273896407472517

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2193565473234955

> <JCHEM_PKA_STRONGEST_BASIC>
4.500434259987717

> <JCHEM_POLAR_SURFACE_AREA>
246.68

> <JCHEM_REFRACTIVITY>
96.17579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04418

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00146

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenylosuccinic acid

> <SYNONYMS>
Aspartyl adenylate; Succinyl AMP

$$$$