135241065
  -OEChem-06142410192D

 48 50  0     0  0  0  0  0  0999 V2000
    6.0010   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -5.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -4.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    2.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    3.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    3.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    4.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    4.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    4.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    4.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -3.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -5.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -5.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  2  0  0  0  0
 17 42  1  0  0  0  0
 18 23  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 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  3  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135241065

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABAAAAHgAYAAAADQjBmAQxwILAAADKGiVSUAiCAAAhAgAIiIEIZIgIIDLAkZGEIAhglADIyAcciMCOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(4-piperidyl)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[4-(4-piperidinyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-(4-piperidin-4-ylphenyl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-piperidin-4-ylphenyl)propanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(4-piperidyl)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24N4O/c1-2-3-11-19(22-23-19)12-8-18(24)21-17-6-4-15(5-7-17)16-9-13-20-14-10-16/h1,4-7,16,20H,3,8-14H2,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
HEODGZWKMIEEEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
324.19501140

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
324.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC=C(C=C2)C3CCNCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC=C(C=C2)C3CCNCC3

> <PUBCHEM_CACTVS_TPSA>
65.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.19501140

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  16  8
12  17  8
16  21  8
17  22  8
19  21  8
19  22  8

$$$$
