122623
  -OEChem-10051720173D

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    3.1642   -0.0015   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -0.1275    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394   -1.0517   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838   -1.1146    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03535

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1C(=O)[C@]1([H])CCCN1C(=O)OCC1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1

> <INCHI_KEY>
ORZXYSPOAVJYRU-HOTGVXAUSA-N

> <FORMULA>
C18H22N2O4

> <MOLECULAR_WEIGHT>
330.3783

> <EXACT_MASS>
330.157957202

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.104898971336938e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
34.44800533731451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.4340954473333327

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.316522977459346

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.9550698580118

> <JCHEM_PKA_STRONGEST_BASIC>
-3.966001816223756

> <JCHEM_POLAR_SURFACE_AREA>
66.92

> <JCHEM_REFRACTIVITY>
87.92750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$