32326
  Mrv0541 02231214302D          

 19 21  0  0  1  0            999 V2000
    3.6940    3.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    4.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    5.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168    4.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    2.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    1.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    2.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.0222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9089    3.3538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9112    4.6888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6954    4.4325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3637    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.3183    0.0000 C   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
 10  2  1  1  0  0  0
 12  3  1  6  0  0  0
  4 14  1  0  0  0  0
 11  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00194

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1

> <INCHI_KEY>
OIRDTQYFTABQOQ-UHTZMRCNSA-N

> <FORMULA>
C10H13N5O4

> <MOLECULAR_WEIGHT>
267.2413

> <EXACT_MASS>
267.096753929

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008228449780690527

> <JCHEM_AVERAGE_POLARIZABILITY>
25.202353602270605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-2.0909638716666668

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891216626643676

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45400327600706

> <JCHEM_PKA_STRONGEST_BASIC>
3.938763097294345

> <JCHEM_POLAR_SURFACE_AREA>
139.54

> <JCHEM_REFRACTIVITY>
63.1956

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00194

> <SECONDARY_ACCESSION_NUMBERS>
APRD00333; EXPT02753

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Vidarabine

> <SYNONYMS>
9-beta-D-arabinofuranosyl-9H-purin-6-amine; 9-beta-D-arabinofuranosyl-adenine; 9-beta-D-Arabinofuranosyladenine; 9-β-D-arabinofuranosyl-9H-purin-6-amine; 9-β-D-arabinofuranosyladenine; Spongoadenosine; Vidarabine; Vidarabinum

> <PRODUCTS>
Vira-A

> <INTERNATIONAL_BRANDS>
Arasena-A

$$$$