242
  Mrv0541 02231214322D          

 19 21  0  0  1  0            999 V2000
    1.6500   -0.5556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3467    0.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852    1.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    0.0675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6170    1.1461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6155    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
 11  3  1  1  0  0  0
  4 14  1  0  0  0  0
 10  5  1  6  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  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00242

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
PTOAARAWEBMLNO-KVQBGUIXSA-N

> <FORMULA>
C10H12ClN5O3

> <MOLECULAR_WEIGHT>
285.687

> <EXACT_MASS>
285.062866982

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5802985256893793e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
26.848585834468757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.2817754633333334

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.784914754944117

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.886716048866097

> <JCHEM_PKA_STRONGEST_BASIC>
2.218954823550772

> <JCHEM_POLAR_SURFACE_AREA>
119.30999999999999

> <JCHEM_REFRACTIVITY>
67.18350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00242

> <SECONDARY_ACCESSION_NUMBERS>
APRD00260

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cladribine

> <SYNONYMS>
(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol; 2-CdA; 2-Chloro-2'-deoxy-beta-adenosine; 2-Chloro-2'-deoxyadenosine; 2-chloro-6-amino-9-(2-deoxy-β-D-erythro-pentofuranosyl)purine; 2-chloro-deoxyadenosine; 2-Chlorodeoxyadenosine; 2ClAdo; Cladribina; Cladribine; Cladribinum; CldAdo

> <PRODUCTS>
Cladribine; Cladribine Injection; Leustatin; Leustatin 1mg/ml; Litak; Mavenclad

> <INTERNATIONAL_BRANDS>
Litak; Movectro; Mylinax

$$$$