72048
  -OEChem-10061700113D

 44 43  0     1  0  0  0  0  0999 V2000
    5.4893    1.9413    1.2994 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848    1.9327   -1.3205 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -0.5419   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -0.5368    0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -1.5092    0.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -1.5130   -0.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    0.9192    0.9966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    0.9149   -0.9925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    0.9046   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381    0.9116    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    0.9142    0.6304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9882    0.9115   -0.6345 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8202    1.4234    1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    1.4125   -1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -0.5239    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368   -0.5246   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -1.8407   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468   -1.8333    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006   -1.6883   -2.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083   -1.6744    2.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    0.0130   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    1.7846   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465    1.8015    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454    0.0292    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    1.5606   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    1.5628    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    1.7571    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    1.7459   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562    2.3052    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    0.6596    2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    2.2918   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    0.6437   -2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083    2.3222    2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8992    2.3053   -2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -2.3675   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -2.4100   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -2.3994    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650   -2.3659    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -1.1469   -3.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481   -1.1046   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635   -2.6645   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4101   -1.1272    3.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546   -1.0938    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1720   -2.6487    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 33  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
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  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
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 14 32  1  0  0  0  0
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 20 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11164

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H24N2O4S2/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2/h9-10,13-14,19-20H,3-8H2,1-2H3/t9-,10-/m0/s1

> <INCHI_KEY>
RZQNBTMGBODDSK-UWVGGRQHSA-N

> <FORMULA>
C12H24N2O4S2

> <MOLECULAR_WEIGHT>
324.45

> <EXACT_MASS>
324.117749609

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.49772331123815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2R)-2-[(2-{[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino}ethyl)amino]-3-sulfanylpropanoate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.6387211746666658

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.25660695179505

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.654574718227979

> <JCHEM_PKA_STRONGEST_BASIC>
5.761209157378915

> <JCHEM_POLAR_SURFACE_AREA>
76.66000000000001

> <JCHEM_REFRACTIVITY>
83.06280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2R)-2-[(2-{[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino}ethyl)amino]-3-sulfanylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$