23647358
  -OEChem-10051720583D

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    1.1544   -1.0642    0.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919   -1.7045    1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699    0.9111    0.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490   -0.5942    1.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0783   -0.3400   -0.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -1.0755   -1.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9420   -1.2459    0.3718 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9321    0.3774   -1.0034 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2530    1.8908   -0.9581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0984   -1.0049   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    2.5138    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    2.6209   -2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -0.4162    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983   -0.8727    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    3.9971    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -1.0269    0.6946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8148    0.9204    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266   -2.4154    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237   -0.2353    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959    2.4163    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -0.6059   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -1.2307    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3267    2.0258   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5609    2.6722   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6159    4.5980   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    4.3489    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4395    0.1764   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7717   -2.3588   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07224

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(NC(=O)[C@@]([H])(NC(=O)[C@@]1([H])O[C@]1([H])C(=O)OCC)[C@@]([H])(C)CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O7/c1-5-7(3)9(12(18)16-8(4)14(20)21)17-13(19)10-11(24-10)15(22)23-6-2/h7-11H,5-6H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9-,10-,11-/m0/s1

> <INCHI_KEY>
FCCIQOJEDMDETP-QHZLYTNSSA-N

> <FORMULA>
C15H24N2O7

> <MOLECULAR_WEIGHT>
344.3603

> <EXACT_MASS>
344.158351132

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993732161364834

> <JCHEM_AVERAGE_POLARIZABILITY>
34.46696903847375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-methylpentanamido]propanoic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.0946315859999996

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.047207329312046

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8038302625326423

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6193226025222405

> <JCHEM_POLAR_SURFACE_AREA>
134.33

> <JCHEM_REFRACTIVITY>
80.4124

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$