Mrv1652305301723412D          

 46 50  0  0  0  0            999 V2000
   -0.7145    0.4125    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 N   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    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   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
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456   -0.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6002    1.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481    2.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481    1.4382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5606    0.1687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8156    0.9533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4807    0.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    0.1687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4336    2.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336    3.5007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481    3.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8626    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8626    2.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7192    2.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481    4.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  1  2  0  0  0  0
 16  2  1  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  0  0  0  0
  5  3  1  0  0  0  0
 11  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  6  0  0  0
 12  7  1  0  0  0  0
 11  8  1  0  0  0  0
 15  9  2  0  0  0  0
 17 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13 31  1  1  0  0  0
 14 13  1  0  0  0  0
 15 18  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 31 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 22  2  0  0  0  0
 23 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 27 26  2  0  0  0  0
 27 33  1  0  0  0  0
 27 28  1  0  0  0  0
 37 30  1  6  0  0  0
 36 29  1  6  0  0  0
 39 32  1  1  0  0  0
 32 33  1  0  0  0  0
 40 34  1  0  0  0  0
 44 34  1  0  0  0  0
 35 34  1  1  0  0  0
 37 36  1  0  0  0  0
 35 37  1  0  0  0  0
 38 35  1  0  0  0  0
 39 38  1  0  0  0  0
 39 36  1  0  0  0  0
 41 40  1  0  0  0  0
 45 40  2  0  0  0  0
 42 41  2  0  0  0  0
 42 43  1  0  0  0  0
 46 42  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03300

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12NC3=C(N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)O2)C(=O)NC(N)=N3

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/t5-,6-,8+,10-,11-,16-,17-/m1/s1

> <INCHI_KEY>
WKSPNQYEWZEMMI-FEFZDOOUSA-N

> <FORMULA>
C19H26N8O13P2S2

> <MOLECULAR_WEIGHT>
700.53

> <EXACT_MASS>
700.053599273

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
61.051995031954846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-4.269391009503618

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2700780058852645

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8622254266789682

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03202371162771667

> <JCHEM_POLAR_SURFACE_AREA>
311.4399999999999

> <JCHEM_REFRACTIVITY>
160.60320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dtpp-mCDP

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03300

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02136

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pterin Cytosine Dinucleotide

$$$$