148138
  -OEChem-01282018313D

 57 59  0     1  0  0  0  0  0999 V2000
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    4.7124    1.4804    2.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1380    1.0204   -1.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    1.2949   -2.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315   -4.2947   -0.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2313   -3.5854    0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803    1.2479   -1.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7772    0.2893   -1.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1818   -1.6250    0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9244   -0.5081   -0.8147 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.8104   -0.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359    0.6206    0.1409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4484   -0.7269    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218    0.4669    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351    1.2061   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141   -0.6678    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508    1.8057    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4219    0.2966   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    1.6574    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8325   -1.7158    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6061   -0.6611   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    1.7907   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    1.3882    1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    1.3853    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.6547   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    1.2522    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800    0.5988   -0.0899 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6747   -0.8234    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    1.2431    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -1.9513   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806    0.9949   -1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5654   -3.3348   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9780   -1.5182   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -0.2309    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    0.0212   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380    0.5939   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9556    2.2366    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658    2.5363   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0099    1.9280   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1367    1.0224   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    2.0055   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    1.2797    2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    1.7965   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    1.0375    3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227    1.3075    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176   -1.0054    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7695   -0.8910    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.5515   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6329   -1.1492   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12769

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)C2=C(NC[C@H](CCC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C2)N1

> <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+/m1/s1

> <INCHI_KEY>
ZUQBAQVRAURMCL-DOMZBBRYSA-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>
45.15406752752298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{2-[(6R)-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>
121.99820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lometrexol

> <JCHEM_VEBER_RULE>
0

$$$$