24892374
  -OEChem-04252422272D

 47 49  0     0  0  0  0  0  0999 V2000
    3.5103    0.9400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.8201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    5.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    3.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    4.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    5.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    6.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    6.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    6.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    4.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    3.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    3.6409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    6.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    1.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    2.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    7.5143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745    6.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -6.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -6.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -7.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -6.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 35  1  0  0  0  0
  9 20  1  0  0  0  0
  9 25  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  2  0  0  0  0
 11 27  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 22  2  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 34  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 26 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>
24892374

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQYAAAADATl2AazFoLABEiuAqlSsACSCQJkIBkNiIGODMiOJzKEvTuHOSj11xeYqYe6+R6OAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-[2-(2-furylmethylamino)-2-oxo-ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-[[2-(2-furanylmethylamino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-[[2-(2-furfurylamino)-2-keto-ethyl]thio]-1,3,4-thiadiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4O5S2/c1-25-13-6-11(7-14(8-13)26-2)16(24)20-17-21-22-18(29-17)28-10-15(23)19-9-12-4-3-5-27-12/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
QMWXRECAIPGTKM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
434.07186203

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
434.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1)C(=O)NC2=NN=C(S2)SCC(=O)NCC3=CC=CO3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1)C(=O)NC2=NN=C(S2)SCC(=O)NCC3=CC=CO3)OC

> <PUBCHEM_CACTVS_TPSA>
169

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.07186203

> <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>
10  11  8
10  25  8
11  27  8
12  15  8
12  16  8
14  22  8
15  18  8
16  17  8
17  19  8
18  19  8
2  25  8
2  27  8
22  24  8
24  26  8
3  14  8
3  26  8

$$$$