135258387
  -OEChem-06142410192D

 49 51  0     1  0  0  0  0  0999 V2000
    5.4641    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    0.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    5.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    5.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  3  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135258387

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABAAAAHgAIAAAADCjBmAQxAIMAAADKGiFSEAgCAAAgAAAIiAEIAIgIIDKAkRGEIAAghgCIiAcciMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-benzyl-1-piperidyl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[2-(phenylmethyl)-1-piperidinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[2-(phenylmethyl)piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-benzylpiperidino)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N3O/c1-2-3-13-20(21-22-20)14-12-19(24)23-15-8-7-11-18(23)16-17-9-5-4-6-10-17/h1,4-6,9-10,18H,3,7-8,11-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
WPMBACPNZNOXGJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
323.199762429

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
323.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCCC2CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCCC2CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
45

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.199762429

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
16  18  8
16  19  8
18  20  8
19  21  8
20  23  8
21  23  8
5  11  3

$$$$
