121581954
  -OEChem-06192423252D

 28 28  0     1  0  0  0  0  0999 V2000
    2.0000   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.0194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121581954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
219

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAYAAAACCjBgAQHEAbIEACqACFTNACQAAsQgIAdQIAIAECASAAACAAUAAAIFgKAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-methyl-2-(1,2,4-triazol-1-yl)propyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(1,2,4-triazol-1-yl)butan-2-yl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(1,2,4-triazol-1-yl)butan-2-yl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(1,2,4-triazol-1-yl)butan-2-yl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(1,2,4-triazol-1-yl)butan-2-yl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-methyl-2-(1,2,4-triazol-1-yl)propyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N4O/c1-4-9(14)12-7(2)8(3)13-6-10-5-11-13/h4-8H,1H2,2-3H3,(H,12,14)

> <PUBCHEM_IUPAC_INCHIKEY>
WMCRWIAEMLISLV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
194.11676108

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
194.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C)N1C=NC=N1)NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C)N1C=NC=N1)NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
59.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.11676108

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2  10  8
2  4  8
4  12  8
5  10  8
5  12  8
6  8  3
7  9  3

$$$$
