146152644
  -OEChem-06142410212D

 50 52  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   -0.8997    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    0.4050    0.0000 C   0  0  3  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
   12.1434    0.7097    0.0000 C   0  0  0  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
    9.4651    0.4050    0.0000 C   0  0  3  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   -0.5950    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
   12.9534    1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8360    1.6613    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
    6.8671    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
    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    1.0215    0.0000 H   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
   10.7297    1.3800    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
    9.4651    1.0250    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
   10.7297   -1.5700    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
    9.2531   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360   -1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3170    0.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4557    1.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5899    1.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4260    1.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6455    2.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    1.4708    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
    7.2656    1.3800    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
    5.6025   -0.0699    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
    4.0569    0.9876    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
    4.4810   -1.1776    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
    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 17  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 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  3  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152644

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAFgAAAAAHgAYAAAADyjBgAQDAALAAABKGAEQEAgAAAAAAAAAAIEIAAAAABIAwAAEAAAAFgCAAAEcicCfgAAAAAAAAAAQAAQAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26N4O2/c1-4-5-8-18(21-22-18)9-10-19-15(23)12-6-7-14-13(11-12)17(2,3)16(24)20-14/h1,12-14H,5-11H2,2-3H3,(H,19,23)(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
GVRXRFOPQIHXKQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
330.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC(CCC2NC1=O)C(=O)NCCC3(N=N3)CCC#C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CC(CCC2NC1=O)C(=O)NCCC3(N=N3)CCC#C)C

> <PUBCHEM_CACTVS_TPSA>
82.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.20557608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  17  3
7  10  3
8  12  3

$$$$
