146152595
  -OEChem-06142410212D

 41 42  0     1  0  0  0  0  0999 V2000
    2.8660    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    3.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.4050    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  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  3  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152595

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAABgAAAHgAYAAAADQjBmgQ/gJLIEADqGjF3VAiCgCAxAiAI2KE4ZJgIIHLA0ZGEIAhglgDIyAcYCAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4-pyridyl)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-pyridin-4-ylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-pyridin-4-ylbutanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-pyridin-4-ylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-pyridin-4-yl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4-pyridyl)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N4O/c1-3-4-7-16(19-20-16)8-11-18-15(21)12-13(2)14-5-9-17-10-6-14/h1,5-6,9-10,13H,4,7-8,11-12H2,2H3,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ZNLPDWJJRCNNGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
284.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
284.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)NCCC1(N=N1)CCC#C)C2=CC=NC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=O)NCCC1(N=N1)CCC#C)C2=CC=NC=C2

> <PUBCHEM_CACTVS_TPSA>
66.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.16371127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  15  3
14  17  8
14  18  8
17  19  8
18  20  8
5  19  8
5  20  8

$$$$
