654798
  -OEChem-05102418552D

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    5.5623    1.0468    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7863    1.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7863    3.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    1.1401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136    1.8832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917    2.5414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    2.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8924    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8924    2.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1604    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924    1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264    3.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1604    2.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4283    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121   -0.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9015    0.9423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3033    1.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3033    2.4616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9015    3.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264    0.4268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264    3.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234    2.8568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8268    2.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298    2.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    0.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -1.9002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -1.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4729   -1.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270   -0.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.4918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -3.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -3.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 19  2  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
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 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
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 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
654798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAACR0AAAHgQIAAAADAyl2AKz1oYIBAiqAqRSZACCHCNlIpAdiAEH7MiPJzLkvZuHOSrlwBda6ae67LzOIEABCAAAUABAgAIQAACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(2,4-dimethoxyphenyl)-5-tetrazolyl]thio]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone

> <PUBCHEM_IUPAC_NAME>
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(2,4-dimethoxyphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]thio]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N4O5S/c1-25-13-4-5-14(17(10-13)26-2)23-19(20-21-22-23)29-11-15(24)12-3-6-16-18(9-12)28-8-7-27-16/h3-6,9-10H,7-8,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MXFJTWULUGMFQL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
414.09979086

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
414.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)C3=CC4=C(C=C3)OCCO4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)C3=CC4=C(C=C3)OCCO4)OC

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.09979086

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  16  8
12  17  8
13  16  8
13  18  8
17  18  8
20  22  8
20  24  8
22  25  8
24  27  8
25  26  8
26  27  8
7  23  8
7  8  8
8  10  8
9  10  8
9  23  8

$$$$