9600398
  -OEChem-11231911313D

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    6.3286   -1.5241    1.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2458    0.5221   -1.5906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6884    0.1932    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225   -0.7065   -0.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7983    0.1188    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -2.1333    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.4160   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -0.2262   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -0.1755   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -0.8415   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930   -0.7723    0.0385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0015    2.3558    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915    0.6563    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8439   -1.8922   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03004

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@@H](CCCC(=O)N([H])[C@@H]1C(=O)N([C@H](C[S@](C)=O)C(O)=O)[C@]1([H])S)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7+,9+,11+,25-/m0/s1

> <INCHI_KEY>
UFLVUEXXBDLOEJ-QUNHDKFLSA-N

> <FORMULA>
C13H21N3O7S2

> <MOLECULAR_WEIGHT>
395.452

> <EXACT_MASS>
395.082091421

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.99289734739703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-{[(3R,4R)-1-[(1S)-1-carboxy-2-[(S)-methanesulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]carbamoyl}pentanoic acid

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-5.487383772019776

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3391513821514947

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.846730271801115

> <JCHEM_PKA_STRONGEST_BASIC>
9.494478174194692

> <JCHEM_POLAR_SURFACE_AREA>
167.10000000000002

> <JCHEM_REFRACTIVITY>
90.00330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

$$$$