MIA
  Mrv0541 02241213552D          

 34 36  0  0  0  0            999 V2000
   -5.7866    0.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330    0.6100    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685   -0.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974    1.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    0.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    0.4238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1437    0.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -0.3832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2387   -0.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -0.4694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4537   -1.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306    0.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7236    0.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    1.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.9212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.9212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.1587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887    1.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -0.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -0.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795    0.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  6  0  0  0
  8 13  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 32  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 33  1  1  0  0  0
 13 14  1  1  0  0  0
 13 34  1  6  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08185

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2N=C(SC)N=C3NCCC(C)C)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N5O7PS/c1-8(2)4-5-17-13-10-14(20-16(19-13)30-3)21(7-18-10)15-12(23)11(22)9(28-15)6-27-29(24,25)26/h7-9,11-12,15,22-23H,4-6H2,1-3H3,(H,17,19,20)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
LCHGAOHLDYRACA-SDBHATRESA-N

> <FORMULA>
C16H26N5O7PS

> <MOLECULAR_WEIGHT>
463.446

> <EXACT_MASS>
463.129055413

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.90961345921646

> <JCHEM_AVERAGE_POLARIZABILITY>
45.75406018767163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbutyl)amino]-2-(methylsulfanyl)-9H-purin-9-yl}oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-1.9642659631363386

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.273620348070475

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2254678446746075

> <JCHEM_PKA_STRONGEST_BASIC>
4.964876654668065

> <JCHEM_POLAR_SURFACE_AREA>
172.08000000000004

> <JCHEM_REFRACTIVITY>
110.68899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08185

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE

$$$$