Mrv1909 01032022042D          

 37 40  0  0  0  0            999 V2000
   -1.9287    0.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225    0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    2.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    2.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    0.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -0.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    2.0047    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3417    3.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -0.5926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -1.9203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -0.4314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    1.5640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796   -1.6689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -2.9065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265    2.3416    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1975    0.8599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7137    0.1916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7114    1.5265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9272    1.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2589    1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506   -1.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680    1.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -3.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221   -3.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
 16  2  1  6  0  0  0
 18  3  1  6  0  0  0
  4 28  2  0  0  0  0
  5 30  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
 17  9  1  1  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  1  0  0  0  0
 11 21  2  0  0  0  0
 11 27  1  0  0  0  0
 12 25  1  0  0  0  0
 12 28  1  0  0  0  0
 12 35  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  2  0  0  0  0
 14 26  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
M  CHG  2   7  -1  15   1
M  END
> <DATABASE_ID>
DB03907

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=C2N=CN([C@@H]3O[C@H](\C=C\CN([H])C(=O)C4=C(O)C(O)=CC(=C4)[N+]([O-])=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1

> <INCHI_KEY>
UHHBFOLQOQSPLU-WGRQDFERSA-N

> <FORMULA>
C19H19N7O8

> <MOLECULAR_WEIGHT>
473.3963

> <EXACT_MASS>
473.129510619

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.881682365136214

> <JCHEM_AVERAGE_POLARIZABILITY>
44.5391740588006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2E)-3-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-en-1-yl]-2,3-dihydroxy-5-nitrobenzamide

> <JCHEM_LOGP>
-0.014755407666667046

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.182914844166593

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.100674896248188

> <JCHEM_PKA_STRONGEST_BASIC>
3.9356401703133073

> <JCHEM_POLAR_SURFACE_AREA>
232.01000000000002

> <JCHEM_REFRACTIVITY>
115.5683

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03907

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00934

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(E)-3-[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide

$$$$