166417417
  -OEChem-06142410242D

 49 51  0     1  0  0  0  0  0999 V2000
    5.5981   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5981   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -3.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 17  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 37  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  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 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 25  3  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 46  1  0  0  0  0
 26 45  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166417417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABwAAAHgAYAAAADCzBngY/hpLIFADqGzV3VAiCiCAxIiAI2KE+bJgMZvLEsZuUMChm1hHI6Ae8yOCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(2-pyridyl)methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[(2-methoxyphenyl)-(2-pyridinyl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[(2-methoxyphenyl)-pyridin-2-ylmethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-pyridin-2-ylmethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[(2-methoxyphenyl)-pyridin-2-yl-methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(2-pyridyl)methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N4O2/c1-3-4-13-21(24-25-21)14-12-19(26)23-20(17-10-7-8-15-22-17)16-9-5-6-11-18(16)27-2/h1,5-11,15,20H,4,12-14H2,2H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
YIRAKZJMRWANTE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
362.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C(C2=CC=CC=N2)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C(C2=CC=CC=N2)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
75.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.17427596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  17  8
14  18  8
15  19  8
17  20  8
18  21  8
19  23  8
20  22  8
21  22  8
23  26  8
24  26  8
13  5  3
6  15  8
6  24  8

$$$$
