179342
  -OEChem-05112410512D

 41 43  0     0  0  0  0  0  0999 V2000
    4.3747   -1.0461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7375   -0.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074   -0.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4696   -0.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    0.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8715    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7375    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8715    0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6035    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -1.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776    2.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7375    2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6035    0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4696    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -2.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847    2.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847   -0.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -1.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -2.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -2.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -3.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -3.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852   -2.6133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358    1.8125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3575    2.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7375    3.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1175    2.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361    0.9286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391    0.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7796    1.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0065    2.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1596    2.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
179342

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAACBwAAAHgQIAAAADQSh2gIyDoAABAiuAiDyCAQSCIBgIBAYiAE2CMgOJyKkMRqDOiClyBUoqQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(5-isopropyl-1,3,4-thiadiazol-2-yl)methoxy]-3,4-dimethyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-dimethyl-7-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methoxy]-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,4-dimethyl-7-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one

> <PUBCHEM_IUPAC_NAME>
3,4-dimethyl-7-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dimethyl-7-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(5-isopropyl-1,3,4-thiadiazol-2-yl)methoxy]-3,4-dimethyl-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O3S/c1-9(2)16-19-18-15(23-16)8-21-12-5-6-13-10(3)11(4)17(20)22-14(13)7-12/h5-7,9H,8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
HQTNJPCZUQAYAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
330.10381361

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=NN=C(S3)C(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=NN=C(S3)C(C)C)C

> <PUBCHEM_CACTVS_TPSA>
89.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.10381361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1  12  8
1  22  8
10  15  8
11  20  8
13  18  8
14  15  8
14  18  8
2  10  8
2  20  8
5  12  8
5  6  8
6  22  8
7  10  8
7  13  8
7  9  8
9  11  8

$$$$