146152584
  -OEChem-06142410202D

 42 43  0     0  0  0  0  0  0999 V2000
    4.7320    4.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    2.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    3.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6822    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  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 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  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
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  3  0  0  0  0
 15 17  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152584

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAABgAAAHgIYAAAACB7hliYzhJLIFADqGSVyVAiCiCAnJyAImKG+btgMZvLF9rveOSjk1hHI7QeYWAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-chloro-6-isopropoxy-pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-chloro-6-propan-2-yloxy-2-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-chloro-6-propan-2-yloxypyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-chloro-6-propan-2-yloxypyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-chloranyl-6-propan-2-yloxy-pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-chloro-6-isopropoxy-picolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19ClN4O2/c1-4-5-8-16(20-21-16)9-10-18-15(22)14-12(17)6-7-13(19-14)23-11(2)3/h1,6-7,11H,5,8-10H2,2-3H3,(H,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
MGTZSQJAZBYHNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
334.1196536

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
334.80

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC1=NC(=C(C=C1)Cl)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC1=NC(=C(C=C1)Cl)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
75.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.1196536

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  17  8
17  20  8
18  21  8
20  21  8
7  15  8
7  18  8

$$$$
