176407
  -OEChem-05102422012D

 40 43  0     0  0  0  0  0  0999 V2000
   13.4488    1.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774   -0.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774    1.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8610    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4488   -0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3998   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3998    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572   -1.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9014   -0.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9014    1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 40  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  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 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  2  0  0  0  0
 16 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
176407

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgAYCAAADAThmwYxFobIFkCqAqpypASSiAsmIKAdiKGuDNiOLrKGvTuHeSj82BMYuYeY0YIOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[[7-amino-2-(2-furyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[[7-amino-2-(2-furanyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol

> <PUBCHEM_IUPAC_NAME>
4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[[7-azanyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[[7-amino-2-(2-furyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
PWTBZOIUWZOPFT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
337.12872275

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
337.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC(=C1)C2=NN3C(=NC(=NC3=N2)NCCC4=CC=C(C=C4)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=COC(=C1)C2=NN3C(=NC(=NC3=N2)NCCC4=CC=C(C=C4)O)N

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.12872275

> <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  19  8
1  25  8
12  15  8
12  16  8
15  20  8
16  21  8
19  23  8
20  22  8
21  22  8
23  24  8
24  25  8
4  14  8
4  17  8
4  7  8
5  13  8
5  14  8
6  13  8
6  17  8
7  18  8
8  14  8
8  18  8

$$$$