1280
  Mrv0541 02231215222D          

 21 23  0  0  1  0            999 V2000
    4.7896    0.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251   -0.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7282    1.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752    2.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.9662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    0.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2734    0.1459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0599    1.2245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2757    1.4808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0221    2.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  6  0  0  0
 13  3  1  1  0  0  0
  4 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
 12  6  1  6  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01280

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=NC(N)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1

> <INCHI_KEY>
IXOXBSCIXZEQEQ-UHTZMRCNSA-N

> <FORMULA>
C11H15N5O5

> <MOLECULAR_WEIGHT>
297.2673

> <EXACT_MASS>
297.107318615

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0029278626097942375

> <JCHEM_AVERAGE_POLARIZABILITY>
28.339880928246377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2-(2-amino-6-methoxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.5698491153333332

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.88926867780647

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45392744274361

> <JCHEM_PKA_STRONGEST_BASIC>
4.469570464386181

> <JCHEM_POLAR_SURFACE_AREA>
148.77

> <JCHEM_REFRACTIVITY>
69.60480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01280

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nelarabine

> <SYNONYMS>
2-Amino-9-beta-D-arabinofuranosyl-6-methoxy-9H-purine; Nelarabina; Nelarabine; Nelzarabine

> <PRODUCTS>
Arranon; Atriance; Nelarabine

$$$$