92929
  -OEChem-02242113533D

 54 56  0     1  0  0  0  0  0999 V2000
    6.6972   -0.3642   -2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    2.2657    1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -0.1211   -2.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -4.4440    1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076   -3.2235    2.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956   -0.5804    2.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976    3.0085    0.4226 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.6909   -0.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003    0.7808    0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6812   -0.5533   -2.2799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962   -2.5128   -1.2349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117   -2.5243    1.0663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -4.4172   -0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    0.2288   -0.4582 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3885   -0.9203    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    2.6795    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    2.8220   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -2.2093    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    2.0310    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    1.6859    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    2.8751    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    2.1597   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110    1.3879   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    2.5509    1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    1.8355   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796   -0.1083   -1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402    3.5506    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058   -3.3074    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035    0.7335   -2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744   -0.5038    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -1.1807   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174   -1.2047    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0930   -3.1110   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    1.0770   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4579   -1.1643    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054   -0.5732    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    3.4259   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    3.1933   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985   -2.5983   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -1.9964    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    0.1992   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    3.2766    2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    1.9953   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    2.7062    2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    1.4642   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    3.7333    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    4.5118    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    2.8526    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130    1.2132   -3.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228   -3.0062   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835   -0.5664   -3.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -5.1642    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697   -4.8641   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8476   -4.9736    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 51  1  0  0  0  0
  2 20  2  0  0  0  0
  3 26  2  0  0  0  0
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  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
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  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 41  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  2  0  0  0  0
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 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16620

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HLIXOCXUWGDBNP-ZDUSSCGKSA-N/SDF?record_type=3d

> <SMILES>
CN(CC1=CN=C2N=C(N)NC(=O)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/t13-/m0/s1

> <INCHI_KEY>
HLIXOCXUWGDBNP-ZDUSSCGKSA-N

> <FORMULA>
C20H21N7O6

> <MOLECULAR_WEIGHT>
455.431

> <EXACT_MASS>
455.155331424

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9998380497432404

> <JCHEM_AVERAGE_POLARIZABILITY>
45.60226758011601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid

> <JCHEM_LOGP>
-0.2760732920000003

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.109310405117297

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2471915476620024

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20032414377538987

> <JCHEM_POLAR_SURFACE_AREA>
200.2

> <JCHEM_REFRACTIVITY>
115.67939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$