2265
  -OEChem-10051719273D

 26 28  0     0  0  0  0  0  0999 V2000
   -0.3031    0.3792   -1.6099 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -1.8923   -1.2402 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0960   -1.7222    0.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    1.9027    0.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    1.1503   -0.9043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    0.7329    0.9880 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -1.5203    0.1226 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    0.0937    0.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629   -1.2410   -0.3546 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7516   -1.6762    1.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    0.7425   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    0.0841   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755   -0.4037   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    0.0276    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    1.8570    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630   -0.5562    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    3.0078    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    1.1139   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -2.0798    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    2.6627    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    2.6716    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    3.3418   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    3.8306    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    1.8418   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    1.8575   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -2.9736    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  2  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  CHG  2   2  -1   9   1
M  END
> <DATABASE_ID>
DB00993

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LMEKQMALGUDUQG-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)

> <INCHI_KEY>
LMEKQMALGUDUQG-UHFFFAOYSA-N

> <FORMULA>
C9H7N7O2S

> <MOLECULAR_WEIGHT>
277.263

> <EXACT_MASS>
277.038193193

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02346062428090927

> <JCHEM_AVERAGE_POLARIZABILITY>
24.369408476118288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.1731439576666667

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.619083227149412

> <JCHEM_PKA_STRONGEST_BASIC>
2.1572690466845494

> <JCHEM_POLAR_SURFACE_AREA>
115.42

> <JCHEM_REFRACTIVITY>
69.94199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$