Mrv1909 01152019042D          

 39 41  0  0  0  0            999 V2000
    0.6147   -2.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142   -2.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    1.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047    0.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328    0.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950   -0.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    2.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    2.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    0.0636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -2.4478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472   -1.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618   -2.4478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -1.1876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8205   -0.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    0.4788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2808   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    0.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243   -1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184   -1.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184   -2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    1.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -0.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472   -2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823    2.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -0.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -2.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618   -2.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6047   -2.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  2  0  0  0  0
  3 30  2  0  0  0  0
  4 33  1  0  0  0  0
  5 32  2  0  0  0  0
  6 33  2  0  0  0  0
  7 35  1  0  0  0  0
  8 35  2  0  0  0  0
 17  9  1  1  0  0  0
  9 30  1  0  0  0  0
  9 36  1  0  0  0  0
 10 26  1  0  0  0  0
 10 34  1  0  0  0  0
 10 37  1  0  0  0  0
 11 32  1  0  0  0  0
 11 34  2  0  0  0  0
 12 34  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  6  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 24  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  2  0  0  0  0
 22 29  2  0  0  0  0
 23 26  2  0  0  0  0
 23 32  1  0  0  0  0
 24 31  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 31 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04264

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(C=CC(C[C@@H](C(O)=O)C3=CC=C(C=C3)C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)=C2)N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1

> <INCHI_KEY>
DAOQLLQRJAXMGY-PBHICJAKSA-N

> <FORMULA>
C23H22N4O8

> <MOLECULAR_WEIGHT>
482.4428

> <EXACT_MASS>
482.1437637

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.998472752232621

> <JCHEM_AVERAGE_POLARIZABILITY>
45.97139363489981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({4-[(1R)-2-(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)-1-carboxyethyl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.773565700195207

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7636669704682078

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3663245848940204

> <JCHEM_PKA_STRONGEST_BASIC>
2.9096716080219958

> <JCHEM_POLAR_SURFACE_AREA>
208.48

> <JCHEM_REFRACTIVITY>
121.67739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04264

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02347

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(10R)-10-formyl-5,8,10-trideazafolic acid

$$$$