46937062
  -OEChem-10051720583D

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    4.1200    1.5343   -0.5767 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2375   -0.1304   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5010    1.6007    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219    2.6362   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -4.4790   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505   -0.8757   -1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    2.9418    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154   -0.4845   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1416    0.1456   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07225

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(CC)[C@]([H])(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/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,11-,12-,13-,14-/m0/s1

> <INCHI_KEY>
CFABOFMUPCWOPC-LHEWDLALSA-N

> <FORMULA>
C18H30N2O7

> <MOLECULAR_WEIGHT>
386.44

> <EXACT_MASS>
386.205301324

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990843517008573

> <JCHEM_AVERAGE_POLARIZABILITY>
40.17422108563666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.4266954723333325

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.16860945002478

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9655568309740556

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1055950675031876

> <JCHEM_POLAR_SURFACE_AREA>
134.33

> <JCHEM_REFRACTIVITY>
94.009

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$