Mrv1909 11151919152D          

 32 34  0  0  0  0            999 V2000
    0.2034    2.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    1.9921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    0.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    2.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    0.9121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    0.1273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4724   -0.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -1.2075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7419   -0.9525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4094   -1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -0.1275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4094    0.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -3.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -2.4046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -1.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -3.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -2.4046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -1.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -2.4046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -1.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    0.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    3.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -3.2296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 31  1  2  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 29  1  0  0  0  0
 29  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 28  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 18  1  0  0  0  0
 18 17  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 22 21  2  0  0  0  0
 22 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 26 32  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 16  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01864

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
XOFLBQFBSOEHOG-UUOKFMHZSA-N

> <FORMULA>
C10H16N5O13P3S

> <MOLECULAR_WEIGHT>
539.246

> <EXACT_MASS>
538.967815849

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.12042041985616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonothioic acid

> <JCHEM_LOGP>
-2.937616515603369

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8044694162880826

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0435830786748537

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3733125166431166

> <JCHEM_POLAR_SURFACE_AREA>
277.73999999999995

> <JCHEM_REFRACTIVITY>
105.2307

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01864

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01651

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-Guanosine-Diphosphate-Monothiophosphate

> <SYNONYMS>
gamma-Thio-GTP; GTP gamma S; Guanosine 5'-(gamma-S)triphosphate; guanosine 5'-[gamma-thio]triphosphate; Guanosine 5'-O-(3-thiotriphosphate)

$$$$