72022
  -OEChem-07041815563D

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    2.6666   -1.0018    0.0932 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9795    1.2193    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0754   -0.2422    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.9156   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   -0.1336   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -1.1314   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -1.2043    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    1.8854   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1340    1.5705   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772    3.0906   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3178    1.7718    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4798   -1.2033    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -1.6568   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    0.0611   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00985

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(O)=O)[C@@]1([H])CCCC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1

> <INCHI_KEY>
ODAIHABQVKJNIY-PEDHHIEDSA-N

> <FORMULA>
C17H28N2O5

> <MOLECULAR_WEIGHT>
340.4146

> <EXACT_MASS>
340.199822016

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.80142567736614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.8543393113323409

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8531332911311797

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.076256002237506

> <JCHEM_PKA_STRONGEST_BASIC>
8.058508652303178

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
86.17509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]-octahydroindole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$