Mrv1909 12271913582D          

 35 37  0  0  0  0            999 V2000
    0.9155    1.6560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    0.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    0.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    2.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    1.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    0.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    2.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267    2.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    0.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169   -0.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169   -2.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -0.6764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    2.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -1.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -3.1515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    3.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    0.6150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9584    1.2815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9607   -0.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1741    1.0252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5059    1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -2.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052    2.2867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4267   -1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370    1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    1.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8432    1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313    2.6486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   -3.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552   -3.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    3.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    3.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
 17  3  1  6  0  0  0
 18  4  1  6  0  0  0
  5 21  1  0  0  0  0
 29  8  1  6  0  0  0
  9 28  2  0  0  0  0
 19 10  1  1  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 22  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 31  1  0  0  0  0
 14 25  1  0  0  0  0
 14 27  2  0  0  0  0
 15 25  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 26 16  1  1  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03355

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N7O8S/c1-5(22)7(15)13(25)20-30(26,27)28-2-6-9(23)10(24)14(29-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6-,7+,9-,10-,14-/m1/s1

> <INCHI_KEY>
UPVAPSGKXAAHBG-CKTDUXNWSA-N

> <FORMULA>
C14H21N7O8S

> <MOLECULAR_WEIGHT>
447.424

> <EXACT_MASS>
447.117231373

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8269234780144468

> <JCHEM_AVERAGE_POLARIZABILITY>
42.30940997784593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-3-hydroxybutan-1-one

> <JCHEM_LOGP>
-4.523936465976112

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.459801168904475

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6862262248359716

> <JCHEM_PKA_STRONGEST_BASIC>
6.298242828956632

> <JCHEM_POLAR_SURFACE_AREA>
238.03000000000003

> <JCHEM_REFRACTIVITY>
98.10480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03355

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03121

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-O-(L-Threonylsulfamoyl)adenosine

$$$$