648469
  -OEChem-05132419322D

 44 46  0     0  0  0  0  0  0999 V2000
    5.2215    1.7376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    3.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    2.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    3.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    0.6162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    2.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104    3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322    3.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185    3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    1.5176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    0.7595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518    2.3602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727    1.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    1.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    4.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    4.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0672    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4224    3.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833    3.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351    3.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9537    4.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
648469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQIAAAADATl2wazHIcMFEiqAqryrACS2AtkILAdyAG+DMiOLjKEvTuHOSjkyBOYqYeYkYIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[[5-benzyl-4-(2-furylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-(2-furanylmethyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[[4-(furan-2-ylmethyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[5-benzyl-4-(2-furfuryl)-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O3S/c1-2-23-17(22)13-25-18-20-19-16(11-14-7-4-3-5-8-14)21(18)12-15-9-6-10-24-15/h3-10H,2,11-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XDYACTMRIWVWLF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
357.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CSC1=NN=C(N1CC2=CC=CO2)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CSC1=NN=C(N1CC2=CC=CO2)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.11471265

> <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>
12  14  8
12  15  8
13  16  8
14  19  8
15  20  8
16  17  8
17  21  8
19  22  8
2  13  8
2  21  8
20  22  8
5  11  8
5  8  8
6  7  8
6  8  8
7  11  8

$$$$