445072
  -OEChem-01102010233D

 57 59  0     1  0  0  0  0  0999 V2000
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    4.1754   -0.6714   -2.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598   -2.2078    0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461   -2.2467    1.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    3.3287    1.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2135    2.9928   -0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680   -1.9563    0.3500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1383   -0.5615    0.4486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0994    1.7621    0.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0947    0.6390    0.5813 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084   -0.7790   -0.1667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423   -0.9680    0.3576 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.7830   -2.2011    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0517    0.3730   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    0.0223    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1872   -0.1554   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7348    1.7088   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451    0.6658    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -0.8225    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    0.3468   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -0.4855   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -0.9876    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.1816   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2261   -0.9314   -0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9571    0.4126   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -0.6571   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237    1.2910    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7746   -1.8435    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479    2.6105    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633   -0.8577    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    0.3578   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058    1.1860    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981   -2.0824    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -1.2366   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -3.0826    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157   -2.4187   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832    0.1228    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767    0.9758   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7707   -2.7475    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6682   -1.3949    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.2254    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    0.8671   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -1.5405    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083    0.5838   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398   -1.4667   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5307    0.9839   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063    0.2290   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -0.6811    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6531    1.4842    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8847    1.5160    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4088   -2.8113    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04322

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N([H])C[C@@H](CCC3=CC=C(C=C3)C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)C2)N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m0/s1

> <INCHI_KEY>
ZUQBAQVRAURMCL-WFASDCNBSA-N

> <FORMULA>
C21H25N5O6

> <MOLECULAR_WEIGHT>
443.4531

> <EXACT_MASS>
443.180483557

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0631012465680303

> <JCHEM_AVERAGE_POLARIZABILITY>
43.41971326845653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-1.0405661540666502

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.791791602727952

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0335976932668114

> <JCHEM_PKA_STRONGEST_BASIC>
4.753330632742336

> <JCHEM_POLAR_SURFACE_AREA>
183.21000000000004

> <JCHEM_REFRACTIVITY>
121.99819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$