Mrv1909 12271913532D          

 38 42  0  0  0  0            999 V2000
    0.0900    1.6169    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    2.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    2.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -0.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738    0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    2.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    3.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -3.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -0.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    1.7922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -0.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -2.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096    2.7464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521   -1.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9666   -0.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679    2.3026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    1.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    0.9863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7838    1.2426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7861   -0.0923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2699    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231   -1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970    1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 20  1  0  0  0  0
  5 28  1  0  0  0  0
 22  6  1  6  0  0  0
  7 29  1  0  0  0  0
 10 34  2  0  0  0  0
 11 36  2  0  0  0  0
 23 12  1  1  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 27  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 30  1  0  0  0  0
 14 37  1  0  0  0  0
 15 31  2  0  0  0  0
 15 32  1  0  0  0  0
 16 34  1  0  0  0  0
 16 38  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 30 32  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 35 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03326

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OC2CC(OC2CO)N2C=CC(N)=NC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/t8-,9?,10?,11+,13+,14?/m0/s1

> <INCHI_KEY>
OBCJQWSXSLYWHI-GVKYBDNRSA-N

> <FORMULA>
C19H25N8O10P

> <MOLECULAR_WEIGHT>
556.4232

> <EXACT_MASS>
556.143125572

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0920756533752147

> <JCHEM_AVERAGE_POLARIZABILITY>
50.00903991075445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy})phosphinic acid

> <JCHEM_LOGP>
-2.566841488756983

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.996216552656879

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7490509080551633

> <JCHEM_PKA_STRONGEST_BASIC>
4.304190973880553

> <JCHEM_POLAR_SURFACE_AREA>
258.6700000000001

> <JCHEM_REFRACTIVITY>
122.80499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03326

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00901

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deoxycytidylyl-3',5'-guanosine

$$$$