146153079
  -OEChem-06142410232D

 44 46  0     1  0  0  0  0  0999 V2000
   13.7270    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434   -0.7097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -1.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1972   -0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2628    1.2115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2628   -1.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6808    1.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924    1.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  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
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  3  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153079

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAFgAAAAAHgAYAAAADSjBgAQBAALAAABKGAEQEAgAAAAAAAAAAIEIAAAAABIAwAAEAAAAFgCAAAEciMCOAAAAAAAAAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydroindole-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydroindole-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-1,3,3<I>a</I>,4,5,6,7,7<I>a</I>-octahydroindole-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydroindole-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-oxidanylidene-1,3,3a,4,5,6,7,7a-octahydroindole-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-keto-1,3,3a,4,5,6,7,7a-octahydroindole-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N4O2/c1-2-3-6-16(19-20-16)7-8-17-15(22)12-5-4-11-10-14(21)18-13(11)9-12/h1,11-13H,3-10H2,(H,17,22)(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
NHFUTIIVTNUFJJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
302.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
302.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CCC3CC(=O)NC3C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CCC3CC(=O)NC3C2

> <PUBCHEM_CACTVS_TPSA>
82.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.17427596

> <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>
11  15  3
7  10  3
8  9  3

$$$$
