Mrv1909 12081916502D          

 31 33  0  0  0  0            999 V2000
    1.3905    0.4488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    4.0189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -1.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -3.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790   -1.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -0.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043    0.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768    0.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    0.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -2.2030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964   -3.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -0.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -1.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295   -2.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    1.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    1.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -1.8688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5416   -2.2825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0723   -1.7316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2618   -0.9772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7188   -1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519   -0.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -3.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165   -2.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749   -0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    1.8749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6293    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    4.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
 18  4  1  1  0  0  0
 19  5  1  1  0  0  0
  6 22  1  0  0  0  0
  9 28  2  0  0  0  0
 17 10  1  6  0  0  0
 10 21  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 21  1  0  0  0  0
 12 26  2  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 25  1  0  0  0  0
 15 28  1  0  0  0  0
 27 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02229

> <DATABASE_NAME>
drugbank

> <SMILES>
CSCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)NC=NC12

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N7O7S2/c1-30-3-2-7(16)14(25)21-31(26,27)28-4-8-10(23)11(24)15(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,13,15,23-24H,2-4,16-17H2,1H3,(H,18,19)(H,21,25)/t7-,8+,10+,11+,13?,15+/m0/s1

> <INCHI_KEY>
SQDXXTAOGLOMRP-VOLIQSIHSA-N

> <FORMULA>
C15H25N7O7S2

> <MOLECULAR_WEIGHT>
479.532

> <EXACT_MASS>
479.125687569

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.79207492763996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-4.421491157980662

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.571656115148029

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7380281887060622

> <JCHEM_PKA_STRONGEST_BASIC>
6.7871695963108785

> <JCHEM_POLAR_SURFACE_AREA>
214.19

> <JCHEM_REFRACTIVITY>
118.89619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
immucillin G

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02229

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02239

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-O-[(L-methionyl)-sulphamoyl]adenosine

$$$$