Mrv1909 11231916312D          

 29 29  0  0  0  0            999 V2000
    2.7745   -1.1312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    2.2408    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.7828    0.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -0.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   -0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    2.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548   -2.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -3.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    0.2771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -1.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -0.8604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -0.5478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1911   -0.5478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3661    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    0.8604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5610    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -1.6573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9308    3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -0.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264   -0.4987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   -0.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  2  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  6  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  8 25  1  0  0  0  0
  9 25  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 11  1  6  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 23 12  1  1  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  1  0  0  0
 16 17  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03004

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03004

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00419

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-amino-6-[[(3R,4R)-1-[(1S)-1-carboxy-2-[(S)-methylsulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]amino]-6-oxohexanoic acid

$$$$