146152646
  -OEChem-06142410212D

 50 51  0     1  0  0  0  0  0999 V2000
    6.0234   -0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.9636    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6222    0.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000    1.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046    2.9587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -3.4247    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691   -4.3758    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601   -3.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -4.3758    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8479   -2.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -4.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -5.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3910    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032    1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843    3.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    3.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    4.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    5.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -3.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -4.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -3.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -4.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786   -3.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -5.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -4.8764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -4.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -4.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -4.8764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -5.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -5.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -6.5836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -5.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104   -1.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -2.0488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725    2.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    1.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406    0.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    1.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    3.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    4.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    0.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    3.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    2.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    5.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 47  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 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  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  3  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152646

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAYAAAADSjBgAQDAAPAAABKGAEQEAgAAAAAAAAAAIEIAAAAABIAwAAEAAAAFgCAAAEYiQCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1,2,5-trimethylpyrrolidin-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-(1,2,5-trimethyl-3-pyrrolidinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1,2,5-trimethylpyrrolidin-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1,2,5-trimethylpyrrolidin-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-(1,2,5-trimethylpyrrolidin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1,2,5-trimethylpyrrolidin-3-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28N4O/c1-5-6-9-17(19-20-17)10-11-18-16(22)8-7-15-12-13(2)21(4)14(15)3/h1,13-15H,6-12H2,2-4H3,(H,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
UZCAQCZPCWJMOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
304.22631153

> <PUBCHEM_MOLECULAR_FORMULA>
C17H28N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(C(N1C)C)CCC(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(C(N1C)C)CCC(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.22631153

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  10  3
7  11  3
9  12  3

$$$$
