Mrv0541 05031422292D          

 29 31  0  0  1  0            999 V2000
   -2.3981   -4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  1  1  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  4  2  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  2  0  0  0  0
 16  5  2  0  0  0  0
 16  7  1  0  0  0  0
 17  2  1  0  0  0  0
 18  5  1  0  0  0  0
 18 11  1  0  0  0  0
 12 18  1  1  0  0  0
  8 19  1  6  0  0  0
  9 20  1  6  0  0  0
 23  3  1  0  0  0  0
 24  6  1  0  0  0  0
 24 12  1  0  0  0  0
 25 17  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  2  0  0  0  0
 25 23  1  0  0  0  0
  6 26  1  6  0  0  0
  8 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02162

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COS(=O)(=O)NCC)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1

> <INCHI_KEY>
ONCSLXAPOGUODU-WOUKDFQISA-N

> <FORMULA>
C12H18N6O6S

> <MOLECULAR_WEIGHT>
374.373

> <EXACT_MASS>
374.100853028

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008210566052876152

> <JCHEM_AVERAGE_POLARIZABILITY>
35.19761677869438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-ethylsulfamate

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-2.0303700303333327

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.554539950970348

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.744459303665343

> <JCHEM_PKA_STRONGEST_BASIC>
3.9387629815199974

> <JCHEM_POLAR_SURFACE_AREA>
174.70999999999998

> <JCHEM_REFRACTIVITY>
84.36809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02162

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00240

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-O-(N-Ethyl-Sulfamoyl)Adenosine

$$$$