146152991
  -OEChem-06142410232D

 47 48  0     1  0  0  0  0  0999 V2000
    5.5981    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.8100    0.0000 N   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    3.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8660    3.3100    0.0000 C   0  0  2  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
    3.8660    2.3100    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    4.8100    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
    4.7320    0.8100    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
    6.4641    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.8100    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
    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
    5.5981    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    5.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    4.7023    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
    4.4766   -0.5823    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
    3.2554    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    3.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    3.2731    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
    2.7880   -2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    4.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    5.8469    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
    4.0781   -2.1074    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 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  6  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  6  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  3  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152991

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAIAAAACCjBgAQDAAMAAABKGAEQEAgAAAAAAAAAAAEIAAAAQBIAgAAUAAAABgCAAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,5R)-4-ethyl-3,5-dimethyl-piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[(3S,5R)-4-ethyl-3,5-dimethyl-1-piperazinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[(3<I>S</I>,5<I>R</I>)-4-ethyl-3,5-dimethylpiperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[(3S,5R)-4-ethyl-3,5-dimethyl-piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,5R)-4-ethyl-3,5-dimethyl-piperazino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26N4O/c1-5-7-9-16(17-18-16)10-8-15(21)19-11-13(3)20(6-2)14(4)12-19/h1,13-14H,6-12H2,2-4H3/t13-,14+

> <PUBCHEM_IUPAC_INCHIKEY>
SWRLMSHQKWGLSO-OKILXGFUSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
290.21066147

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
290.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(CN(CC1C)C(=O)CCC2(N=N2)CCC#C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1[C@@H](CN(C[C@@H]1C)C(=O)CCC2(N=N2)CCC#C)C

> <PUBCHEM_CACTVS_TPSA>
48.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.21066147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6  15  6
7  16  6

$$$$
