644610
  -OEChem-04242421372D

 50 53  0     0  0  0  0  0  0999 V2000
    4.8198    0.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    0.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    5.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -1.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.3690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    3.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353   -0.9600    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
    7.2134   -1.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7134   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    3.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443    0.4413    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
    4.7752    4.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970    5.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    6.0011    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
    2.0000   -5.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061    6.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011   -2.1765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807   -2.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.8002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -1.7343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    1.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    1.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126    3.4391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    4.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3300   -0.2370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    1.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    3.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363    4.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    6.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    7.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  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 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 27  1  0  0  0  0
 23 43  1  0  0  0  0
 24 28  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 26 46  1  0  0  0  0
 27 30  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWJEgAAwAAAAAAAAAAAB/AAAHgQYAAAACATl0waxFofMFEiqAKtytASS2AtkILAdyIGeDMiOLjKEvTuHOSjk3hOYqYeYUQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-furylmethyl)-2-[[4-(2-furylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-furanylmethyl)-2-[[4-(2-furanylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-furfuryl)-2-[[4-(2-furfuryl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N4O4S/c26-20(22-12-17-8-4-10-27-17)15-30-21-24-23-19(14-29-16-6-2-1-3-7-16)25(21)13-18-9-5-11-28-18/h1-11H,12-15H2,(H,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
TYVHUMIIWNNPJR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
424.12052631

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)OCC2=NN=C(N2CC3=CC=CO3)SCC(=O)NCC4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)OCC2=NN=C(N2CC3=CC=CO3)SCC(=O)NCC4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.12052631

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
13  15  8
15  17  8
17  20  8
2  13  8
2  20  8
21  23  8
21  24  8
22  25  8
23  27  8
24  28  8
25  26  8
26  29  8
27  30  8
28  30  8
4  22  8
4  29  8
6  11  8
6  12  8
7  11  8
7  8  8
8  12  8

$$$$