146152577
  -OEChem-06142410202D

 43 44  0     0  0  0  0  0  0999 V2000
    2.8660   -6.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -2.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -2.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  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 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  3  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152577

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAABAAAAHgIYAAAADE7BkCQzBoLABADKGCFSEAoCCAAgJQAIiIFOCogOJiKF8x6HOCCk1hGYqAeQQAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-chlorophenoxy)-2-methyl-propanamide

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(4-chloranylphenoxy)-2-methyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-chlorophenoxy)-2-methyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20ClN3O2/c1-4-5-10-17(20-21-17)11-12-19-15(22)16(2,3)23-14-8-6-13(18)7-9-14/h1,6-9H,5,10-12H2,2-3H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ONRILYPWNZNSAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
333.1244046

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
333.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(=O)NCCC1(N=N1)CCC#C)OC2=CC=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(=O)NCCC1(N=N1)CCC#C)OC2=CC=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.1244046

> <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>
17  18  8
17  19  8
18  21  8
19  22  8
21  23  8
22  23  8

$$$$
