42690
  -OEChem-03191913333D

 53 54  0     0  0  0  0  0  0999 V2000
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    3.6704    3.3092    1.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -2.2535   -0.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111    2.7511   -0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -1.7970   -0.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -0.0570   -0.6507 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609   -0.0401    0.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366    1.9737   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -0.4998   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.3585   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -0.0681   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    1.2218   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    1.6484   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219    2.0799   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -2.7746   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    0.6823   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691    1.6163   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -4.0581    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733    0.7747   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016    2.3349    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102    0.6521    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7386    2.2123    1.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8429    1.3707    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145   -1.4052   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -6.2270    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    2.6716    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   -3.0338    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    4.1151    2.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -0.6901   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    2.3342   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5210   -2.0592   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -1.0608   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2929   -3.8422    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2468    3.0016    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    0.4962    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1698   -0.0033    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    2.7728    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388    1.2753    3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -6.9013    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -6.0753    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0594   -3.0972    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9479   -3.3801   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6033    3.4962    2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3750    4.5610    3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11409

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCC(=O)NC1=C(C=CC(SC2=CC=CC=C2)=C1)N=C(NC(=O)OC)NC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)

> <INCHI_KEY>
HMCCXLBXIJMERM-UHFFFAOYSA-N

> <FORMULA>
C20H22N4O6S

> <MOLECULAR_WEIGHT>
446.48

> <EXACT_MASS>
446.126005618

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.84823495388966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-{[(methoxycarbonyl)amino]({[2-(2-methoxyacetamido)-4-(phenylsulfanyl)phenyl]imino})methyl}carbamate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.1660618783333327

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.677770583085067

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.479991880804825

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5874456753341817

> <JCHEM_POLAR_SURFACE_AREA>
127.35000000000002

> <JCHEM_REFRACTIVITY>
118.2677

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flupirtine maleate

> <JCHEM_VEBER_RULE>
0

$$$$