Mrv0541 07041311542D          

 31 33  0  0  0  0            999 V2000
   -0.5546    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    3.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8242    2.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    3.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027    7.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503    8.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202    6.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    5.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    4.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    5.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745    6.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    4.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    6.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    7.3456    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    4.7348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    6.0402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  6  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  3  1  0  0  0  0
  6 16  1  6  0  0  0
 16  9  1  0  0  0  0
  4 17  1  1  0  0  0
 25  2  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  2  0  0  0  0
 29 27  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  2  0  0  0  0
 30 25  1  0  0  0  0
 30 28  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  2  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00677

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15ClN5O12P3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(17)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,17H,1-2H2,(H,21,22)(H,23,24)(H2,12,14,15)(H2,18,19,20)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
PZCJNHCKXRBBNN-KVQBGUIXSA-N

> <FORMULA>
C10H15ClN5O12P3

> <MOLECULAR_WEIGHT>
525.627

> <EXACT_MASS>
524.961858212

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.43156541801301

> <JCHEM_AVERAGE_POLARIZABILITY>
40.0186813453202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-2.765536077113959

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.66914435415625

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8842000888413492

> <JCHEM_PKA_STRONGEST_BASIC>
2.066993477488473

> <JCHEM_POLAR_SURFACE_AREA>
258.8999999999999

> <JCHEM_REFRACTIVITY>
99.80219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00677

> <NAME>
2-chloro-2'-deoxyadenosine-5'-triphosphate

> <UNII>
DCX7XZ96Y2

$$$$