Mrv1909 11061921032D          

 33 35  0  0  0  0            999 V2000
    2.9199    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685    1.2463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4974    1.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    0.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7590   -0.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    0.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    2.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    1.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    1.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349   -0.1141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -0.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426   -2.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    0.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407    0.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    0.1717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -0.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752    2.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -0.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -2.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  2 26  1  1  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  4 27  1  1  0  0  0
 28  5  1  0  0  0  0
 29  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 19 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 30 12  1  0  0  0  0
 14 13  2  0  0  0  0
 19 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 31 18  1  0  0  0  0
 32 18  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01641

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=C2C(\C=C3/N=C(N(CC(O)=O)C3=O)[C@@]([H])(N([H])[H])[C@@]([H])(C)O)=CN([H])C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/b12-5-/t8-,15+/m1/s1

> <INCHI_KEY>
JUWJATLABHTRDF-JURWUIOISA-N

> <FORMULA>
C17H19N5O4

> <MOLECULAR_WEIGHT>
357.3639

> <EXACT_MASS>
357.143704121

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.59735370616522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4Z)-4-[(4-amino-1H-indol-3-yl)methylidene]-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-3.2596272742376105

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.763675098986306

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.755350564489949

> <JCHEM_PKA_STRONGEST_BASIC>
7.563747981911662

> <JCHEM_POLAR_SURFACE_AREA>
158.03

> <JCHEM_REFRACTIVITY>
95.69219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01641

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00264

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{(4Z)-2-[(1R,2R)-1-Amino-2-hydroxypropyl]-4-[(4-amino-1H-indol-3-yl)methylene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

$$$$