Mrv1909 12271914002D          

 33 35  0  0  0  0            999 V2000
    1.0438    1.8076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438    0.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406    0.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    2.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    1.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    2.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    1.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441    1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -0.6869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -2.0154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -0.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    2.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -1.7623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -3.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    2.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182    0.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8301    1.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8301    0.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0438    1.1749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3750    1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041   -1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -2.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    2.4402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0503    3.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    2.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -3.2536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264   -3.2536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    1.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    2.4040    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 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
 16  3  1  6  0  0  0
 17  4  1  6  0  0  0
  5 20  1  0  0  0  0
  8 26  2  0  0  0  0
 18  9  1  1  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  1  0  0  0  0
 11 21  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 29  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  2  0  0  0  0
 14 24  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 27 15  1  6  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03376

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])[C@@H](C)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/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1

> <INCHI_KEY>
CWWYMWDIYBJVLP-YTMOPEAISA-N

> <FORMULA>
C13H19N7O7S

> <MOLECULAR_WEIGHT>
417.398

> <EXACT_MASS>
417.106666687

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6295719198444667

> <JCHEM_AVERAGE_POLARIZABILITY>
39.511592621995504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.8925242612429716

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.46193427522531

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.723939056067306

> <JCHEM_PKA_STRONGEST_BASIC>
6.755096321459023

> <JCHEM_POLAR_SURFACE_AREA>
217.8

> <JCHEM_REFRACTIVITY>
92.1423

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <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>
DB03376

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00374

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-O-(N-(Alanyl)sulfamoyl)adenosine

> <SYNONYMS>
Ala-SA; AlaSA

$$$$