146149815
  -OEChem-06142410202D

 39 40  0     0  0  0  0  0  0999 V2000
    3.7320    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    3.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  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 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  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 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  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 14  1  0  0  0  0
 13 20  3  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAABgAAAHgAYAAAADAjhmgY/gJLIFADqGjF3VAiCgCA1ACAA2KEoTNgIJvrA9ZmEMYhm1gHI6ceYFQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(methoxymethyl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-5-(methoxymethyl)-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(methoxymethyl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(methoxymethyl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-5-(methoxymethyl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(methoxymethyl)nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N4O2/c1-3-4-5-15(18-19-15)6-7-17-14(20)13-8-12(11-21-2)9-16-10-13/h1,8-10H,4-7,11H2,2H3,(H,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
MDOPUUNLIAWXLO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
286.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
286.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC1=CC(=CN=C1)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC1=CC(=CN=C1)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
75.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.14297583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  17  8
15  16  8
16  19  8
6  17  8
6  19  8

$$$$
