3BK
  Mrv0541 02241213092D          

 33 36  0  0  0  0            999 V2000
   -1.6097    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -0.0126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722    1.4163    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    0.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -0.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.0344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -0.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5802   -1.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -2.0851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3502   -2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -3.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -1.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3568   -2.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -1.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3568   -0.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.6589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -2.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -2.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -0.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 21 30  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 26  1  0  0  0  0
 23 31  1  1  0  0  0
 24 25  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 26 32  1  6  0  0  0
 28 29  1  1  0  0  0
 28 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07045

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C(NCC3=CC=C(Cl)C(Cl)=C3)=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1

> <INCHI_KEY>
VBJKVZXRYLCYGQ-XNIJJKJLSA-N

> <FORMULA>
C17H18Cl2N6O4

> <MOLECULAR_WEIGHT>
441.269

> <EXACT_MASS>
440.076658508

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0029228272320877082

> <JCHEM_AVERAGE_POLARIZABILITY>
42.56511696005205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-amino-8-{[(3,4-dichlorophenyl)methyl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
0.9986267306666667

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.890567816888932

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.452194893000847

> <JCHEM_PKA_STRONGEST_BASIC>
3.485496089572628

> <JCHEM_POLAR_SURFACE_AREA>
151.57

> <JCHEM_REFRACTIVITY>
107.08489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07045

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

$$$$