146152919
  -OEChem-06142410222D

 48 49  0     0  0  0  0  0  0999 V2000
    5.4641    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    4.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    3.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  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 22  3  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152919

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAYAAAACCjBgAQBAAPAAADKGCFSEAgAAAAgAAAIAIEIAAgAABIAwQAEAAAAFgCAAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-but-3-enyl-4-piperidyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1-but-3-enyl-4-piperidinyl)-3-(3-but-3-ynyl-3-diazirinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-but-3-enylpiperidin-4-yl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-(1-but-3-enylpiperidin-4-yl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1-but-3-enylpiperidin-4-yl)-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1-but-3-enyl-4-piperidyl)-3-(3-but-3-ynyldiazirin-3-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26N4O/c1-3-5-10-17(19-20-17)11-7-16(22)18-15-8-13-21(14-9-15)12-6-4-2/h1,4,15H,2,5-14H2,(H,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
JERBYBVUQRBQQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
302.21066147

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
302.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCCN1CCC(CC1)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCCN1CCC(CC1)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.21066147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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

$$$$
