2981331
  -OEChem-05132410132D

 38 41  0     0  0  0  0  0  0999 V2000
    6.9260   -2.8008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    3.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.1068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.6144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    1.2726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3434   -3.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    2.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434   -4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215   -3.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041    3.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906    4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -1.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908   -0.8019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928   -1.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267   -3.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604    2.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912   -4.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   -4.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    3.9064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617    4.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 21  1  0  0  0  0
  8 25  2  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 24  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2981331

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABAAAAAAAAAAAAAAAAAAWJEgAAsAAAAAAAAAAAB/gAAHgQYAAAADATl2wa9lZbIFEiuArt39ASTiKs3KrBf2Lm+bNiOLvrk/buHOaj8yRP46caYEQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(2-furyl)-5-(2-thienylmethylamino)-1,2,4-triazol-1-yl]-(3-pyridyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[3-(2-furanyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3-pyridinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-(2-furyl)-5-(2-thenylamino)-1,2,4-triazol-1-yl]-(3-pyridyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13N5O2S/c23-16(12-4-1-7-18-10-12)22-17(19-11-13-5-3-9-25-13)20-15(21-22)14-6-2-8-24-14/h1-10H,11H2,(H,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
TXWBMUBXCIYFDD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
351.07899585

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)C(=O)N2C(=NC(=N2)C3=CC=CO3)NCC4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)C(=O)N2C(=NC(=N2)C3=CC=CO3)NCC4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.07899585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  20  8
12  16  8
14  17  8
15  19  8
15  21  8
16  18  8
17  22  8
18  20  8
19  24  8
2  14  8
2  23  8
22  23  8
24  25  8
4  7  8
4  9  8
6  11  8
6  9  8
7  11  8
8  21  8
8  25  8

$$$$