49802864
  -OEChem-10051722533D

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    4.8715   -0.1189   -0.5316 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12795

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CCCC[C@@H]1CCSS1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O6S2/c1-10(16(23)24)17-15(22)12(6-7-14(20)21)18-13(19)5-3-2-4-11-8-9-25-26-11/h10-12H,2-9H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t10-,11+,12-/m0/s1

> <INCHI_KEY>
MQXRTCVZPIHBLD-TUAOUCFPSA-N

> <FORMULA>
C16H26N2O6S2

> <MOLECULAR_WEIGHT>
406.51

> <EXACT_MASS>
406.123228913

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.75267344217181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-{[(1S)-1-carboxyethyl]carbamoyl}-4-{5-[(3R)-1,2-dithiolan-3-yl]pentanamido}butanoic acid

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.687590707999999

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.338749726687411

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.498137933595597

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3121114455181413

> <JCHEM_POLAR_SURFACE_AREA>
132.8

> <JCHEM_REFRACTIVITY>
99.75659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(1S)-1-carboxyethyl]carbamoyl}-4-{5-[(3R)-1,2-dithiolan-3-yl]pentanamido}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$