Mrv1909 12201918052D          

 32 34  0  0  0  0            999 V2000
    1.2607    1.7465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    1.8934    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.0403    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303    0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    2.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242    0.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    1.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    1.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    2.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    1.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    2.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668   -3.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    1.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873    1.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    2.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -0.7469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668   -0.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -2.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -1.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -0.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    1.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0992    0.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8289    1.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6154    0.0372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1606    1.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523   -0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523   -1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668   -2.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 30  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  2  0  0  0  0
  2 30  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
 22  5  1  6  0  0  0
 23  6  1  6  0  0  0
  7 26  1  0  0  0  0
 12 31  2  0  0  0  0
 25 17  1  1  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 27  1  0  0  0  0
 18 32  1  0  0  0  0
 19 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  1  0  0  0
 27 29  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03532

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-30(20,21)3-31(22,23)29-32(24,25)26/h2,4,6-7,10,17-18H,1,3H2,(H,20,21)(H,22,23)(H2,24,25,26)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
GXTIEXDFEKYVGY-KQYNXXCUSA-N

> <FORMULA>
C11H18N5O13P3

> <MOLECULAR_WEIGHT>
521.2076

> <EXACT_MASS>
521.011395223

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3303536175975372

> <JCHEM_AVERAGE_POLARIZABILITY>
40.64189086423172

> <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-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-4.045762984629011

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8528633061164221

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.00393978012929

> <JCHEM_PKA_STRONGEST_BASIC>
2.5235904097396906

> <JCHEM_POLAR_SURFACE_AREA>
285.58

> <JCHEM_REFRACTIVITY>
99.16009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03532

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01527

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphomethylphosphonic acid guanylate ester

$$$$