167835085
  -OEChem-06142410242D

 49 51  0     0  0  0  0  0  0999 V2000
    4.2846    1.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8570    2.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    3.8474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.7645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    3.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    2.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412    4.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467    4.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    5.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    6.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295    3.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428    4.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980    4.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    1.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809    2.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    4.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    3.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.9349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.9599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025   -0.0692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -1.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -1.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.6623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.6623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810    6.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 41  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 26  3  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167835085

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADAiBngAzsJLjAADqGydycAiSBAIhAgAduSEwZJiIIDLA2dCEpAhwnQLIyAcciMCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-[2-(o-tolyl)ethyl]-1H-pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[5-[2-(2-methylphenyl)ethyl]-1<I>H</I>-pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-[2-(o-tolyl)ethyl]-1H-pyrazol-3-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O/c1-3-4-12-20(24-25-20)13-11-19(26)21-18-14-17(22-23-18)10-9-16-8-6-5-7-15(16)2/h1,5-8,14H,4,9-13H2,2H3,(H2,21,22,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
WGYOQWDJXWBJGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
349.19026037

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1CCC2=CC(=NN2)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1CCC2=CC(=NN2)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.19026037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
15  19  8
16  19  8
17  20  8
17  21  8
20  22  8
21  24  8
22  25  8
24  25  8
5  15  8
5  6  8
6  16  8

$$$$
