Mrv1909 11061920422D          

 39 40  0  0  0  0            999 V2000
   -4.1250    2.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    3.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -0.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.6503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.2214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.2214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    1.6503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3000    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    2.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057    1.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    0.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -1.2075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    0.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -2.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -3.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6 28  2  0  0  0  0
  7 31  2  0  0  0  0
 15  8  1  1  0  0  0
  8 19  1  0  0  0  0
  8 32  1  0  0  0  0
  9 24  1  0  0  0  0
  9 28  1  0  0  0  0
  9 33  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 34  1  0  0  0  0
 11 27  1  0  0  0  0
 11 30  1  0  0  0  0
 11 35  1  0  0  0  0
 12 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 29  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 30  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 29  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02358

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C(N([H])[H])=C(N([H])C(=O)N([H])C2=CC=C(C=C2)C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m0/s1

> <INCHI_KEY>
SZHRIPFGZWWRKW-VIFPVBQESA-N

> <FORMULA>
C17H19N7O7

> <MOLECULAR_WEIGHT>
433.3755

> <EXACT_MASS>
433.134595997

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.02695952158005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2,5-diamino-6-oxo-3,6-dihydropyrimidin-4-yl)carbamoyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-2.664889633667803

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.0541814169623

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.451142713818813

> <JCHEM_PKA_STRONGEST_BASIC>
2.922416391988549

> <JCHEM_POLAR_SURFACE_AREA>
238.32999999999998

> <JCHEM_REFRACTIVITY>
114.42900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-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>
DB02358

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01992

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
LY374571

$$$$