167851144
  -OEChem-06142410242D

 43 45  0     0  0  0  0  0  0999 V2000
    3.8660   -5.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.3100    0.0000 O   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
    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
    5.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -1.4440    0.0000 C   0  0  0  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
    4.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.3100    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
    3.0000    1.1900    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
    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
    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
    3.8660    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -2.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807   -2.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5730   -1.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231   -1.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -2.8469    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
    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
    4.1951   -3.5000    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
    2.7880    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    2.0823    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
    4.0781    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  3  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167851144

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAGCAAAAAAAAAwAAAAAAAAAAABAAAAHgIIAAAADIqBmCQzAIMAAADKGiFSEAiCAAAgBQAIiAEIBogIIDKBkxGEIAhghgCIiAcciMCOgAAAIAAAAAAAAABAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-chlorophenyl)cyclopropyl]-N-methyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-(3-chlorophenyl)cyclopropyl]-N-methylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-(3-chlorophenyl)cyclopropyl]-<I>N</I>-methylpropanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-chlorophenyl)cyclopropyl]-N-methylpropanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-chlorophenyl)cyclopropyl]-N-methyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20ClN3O/c1-3-4-9-18(20-21-18)10-8-16(23)22(2)17(11-12-17)14-6-5-7-15(19)13-14/h1,5-7,13H,4,8-12H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CGVLHMLXBYEVAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
329.1294900

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
329.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C(=O)CCC1(N=N1)CCC#C)C2(CC2)C3=CC(=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C(=O)CCC1(N=N1)CCC#C)C2(CC2)C3=CC(=CC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
45

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.1294900

> <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>
14  18  8
15  19  8
18  20  8
19  20  8
9  14  8
9  15  8

$$$$
