Mrv1909 12191920382D          

 28 31  0  0  0  0            999 V2000
    3.1682    0.3608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    0.8470    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0301    0.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    0.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    1.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    1.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    2.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -2.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -0.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -1.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -1.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387    0.4365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2401    1.2616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4535    0.1829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4558    1.5180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2022    2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -0.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    1.9216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    0.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -0.6957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269    0.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 22  2  0  0  0  0
 16  9  1  6  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 23  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  6  0  0  0
 15 17  1  0  0  0  0
 15 25  1  6  0  0  0
 17 18  1  6  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03178

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N(C=N2)[C@@H]1O[C@H](CO)[C@@]2([H])O[P@](O)(=S)O[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)19-9)20-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5-,6-,9-,22+/m1/s1

> <INCHI_KEY>
QZEROIIFJLCOOE-FHIGPPGSSA-N

> <FORMULA>
C10H12N5O6PS

> <MOLECULAR_WEIGHT>
361.271

> <EXACT_MASS>
361.024590343

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999174631681603

> <JCHEM_AVERAGE_POLARIZABILITY>
31.278534210661576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-sulfanylidene-tetrahydro-2H-2lambda5-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-1.0110874470362932

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.979391921342005

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7124279420442403

> <JCHEM_PKA_STRONGEST_BASIC>
3.011897927600756

> <JCHEM_POLAR_SURFACE_AREA>
153.45000000000002

> <JCHEM_REFRACTIVITY>
79.2725

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-[(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03178

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02899

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine-2',3'-cyclophosphorothioate

$$$$