167878586
  -OEChem-06142410252D

 42 44  0     0  0  0  0  0  0999 V2000
    5.3147   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.3574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1774    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0434    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9138    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -3.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 41  1  0  0  0  0
  6 20  2  0  0  0  0
  6 24  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 23  3  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167878586

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADAjBmwQ1EIbrEADqGiNzNAiSgAu0gKAd6IE4BMiIKDKA3RGEIQhgngKIiYcYiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylmethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(1H-1,2,4-triazol-5-ylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1<I>H</I>-1,2,4-triazol-5-ylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylmethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylmethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylmethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N6O/c1-2-3-8-17(22-23-17)9-10-18-16(24)14-7-5-4-6-13(14)11-15-19-12-20-21-15/h1,4-7,12H,3,8-11H2,(H,18,24)(H,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
IOTUOSPNYZPAJO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
322.15420922

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC=CC=C2CC3=NC=NN3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC=CC=C2CC3=NC=NN3

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.15420922

> <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>
14  15  8
14  18  8
15  19  8
18  21  8
19  22  8
21  22  8
5  20  8
5  7  8
6  20  8
6  24  8
7  24  8

$$$$
