166416723
  -OEChem-06142410242D

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    5.4810   -0.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -5.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    3.5974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576    2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -2.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -2.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    0.6591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -1.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -3.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -4.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -4.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -5.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -5.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    3.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -2.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608    2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    4.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -6.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    5.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338    6.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -3.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -4.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768   -3.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -3.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -4.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768   -5.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -4.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -4.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -5.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301    2.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434    4.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    4.7227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -6.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -7.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187   -6.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982    1.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    1.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    4.0588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    3.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    0.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    6.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  6 15  2  0  0  0  0
  6 21  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 46  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  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 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
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 13 33  1  0  0  0  0
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 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  3  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166416723

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAAABgAAAHgAYAAAADQjBgwQDEAfrEABqGAMwNAgQgAuCAKAVIIC4AACASAIAyCAUAAAAHgKAAAEQAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1-methyl-4-piperidyl)-1H-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-5-(1-methyl-4-piperidinyl)-1H-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1-methylpiperidin-4-yl)-1<I>H</I>-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1-methyl-4-piperidyl)-1H-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H23N7O/c1-3-4-7-16(21-22-16)8-9-17-15(24)14-18-13(19-20-14)12-5-10-23(2)11-6-12/h1,12H,4-11H2,2H3,(H,17,24)(H,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
KQVOHBRUMICXSV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
329.19640838

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
329.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(CC1)C2=NC(=NN2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(CC1)C2=NC(=NN2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
98.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.19640838

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
5  15  8
5  8  8
6  15  8
6  21  8
8  21  8

$$$$
