146152883
  -OEChem-06142410212D

 47 48  0     1  0  0  0  0  0999 V2000
    5.4921   -0.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -2.5631    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7601   -0.0243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    3.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    2.9757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.0243    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601   -2.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -3.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411   -4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562    3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -0.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -3.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -1.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -1.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -0.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -0.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -1.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    0.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619   -3.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786   -2.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    2.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    2.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155    1.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747   -4.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -4.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075   -4.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567    3.9506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    3.9506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6227    2.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4932    4.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  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 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  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 17  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  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>
146152883

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAYAAAADijBgAQDAAPAAABKGAEQEAgAAAAAAAAAAIEIAAAAQBIAwAAUAAAAFgCAAAEciACJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(1-ethyl-4,4-dimethyl-pyrrolidin-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-(1-ethyl-4,4-dimethyl-3-pyrrolidinyl)propanamide

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

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)propanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(1-ethyl-4,4-dimethyl-pyrrolidin-3-yl)propionamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
GQZQKFZKBPDIBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
290.21066147

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
290.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC(C(C1)(C)C)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CC(C(C1)(C)C)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.21066147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
7  3  3

$$$$
