46500279
  -OEChem-04192418082D

 59 61  0     0  0  0  0  0  0999 V2000
    6.5546   -4.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366    0.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477    4.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546   -2.1818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8636   -1.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5546   -0.6429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456   -3.7696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    0.9394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5546   -4.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147   -3.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546    1.9339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456   -1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546   -3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8636   -3.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9636    2.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6681    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9455    3.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816    3.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7896    2.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7841    2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1908    3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660   -2.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621   -1.2838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150   -3.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -2.7668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214   -0.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -0.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -1.6555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.9018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -0.6224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -2.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -3.4342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -3.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099    0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    1.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8255    0.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754   -3.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9436   -2.8541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300    2.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    4.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1977    4.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3791    4.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934    3.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747    2.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0941    2.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7973    3.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 23  2  0  0  0  0
  3 29  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  7 19  1  0  0  0  0
  8 22  2  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 49  1  0  0  0  0
 10 24  2  0  0  0  0
 11 24  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 25  2  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 31 32  2  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46500279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB78AAAAAAAAAAAAAAAAAAAAWLEgAAAAAAAAAAAAAAB+AAAHgAcAAAADAzhlgYztJN6BECrA79z9gCSDCQnMAA/mAG+XNqMZnrE/RqWGajkyJPIqeaMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-[(Z)-3-(2-furyl)-2-methyl-prop-2-enylidene]amino]triazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-[(Z)-3-(2-furanyl)-2-methylprop-2-enylidene]amino]-4-triazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-<I>N</I>-[(<I>E</I>)-[(<I>Z</I>)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]triazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]triazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-azanyl-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-[(Z)-3-(furan-2-yl)-2-methyl-prop-2-enylidene]amino]-1,2,3-triazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-aminofurazan-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-[(Z)-3-(2-furyl)-2-methyl-prop-2-enylidene]amino]triazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N9O3/c1-4-8-28(9-5-2)13-16-17(23-27-29(16)19-18(21)25-32-26-19)20(30)24-22-12-14(3)11-15-7-6-10-31-15/h6-7,10-12H,4-5,8-9,13H2,1-3H3,(H2,21,25)(H,24,30)/b14-11-,22-12+

> <PUBCHEM_IUPAC_INCHIKEY>
QZAKIHCFBWFSFX-LJWIEMNISA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
441.22368576

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N9O3

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CCC)CC1=C(N=NN1C2=NON=C2N)C(=O)NN=CC(=CC3=CC=CO3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CCC)CC1=C(N=NN1C2=NON=C2N)C(=O)N/N=C/C(=C\C3=CC=CO3)/C

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.22368576

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  10  8
1  8  8
10  24  8
16  19  8
22  24  8
29  30  8
3  29  8
3  32  8
30  31  8
31  32  8
5  16  8
5  6  8
6  7  8
7  19  8
8  22  8

$$$$