167964083
  -OEChem-06142410252D

 51 54  0     1  0  0  0  0  0999 V2000
    9.0660   -4.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6173   -2.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    0.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7981   -3.6864    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.0955   -2.1918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864   -3.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161   -0.9658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7981   -4.6864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7443   -4.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7443   -3.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3279   -4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -3.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -5.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660   -3.6864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2000   -3.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106   -1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093   -0.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879    3.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8880   -5.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4933   -5.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2817   -5.3003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2817   -3.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4933   -2.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7888   -4.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7888   -3.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3306   -2.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5335   -2.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5335   -5.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3306   -5.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660   -2.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    1.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    1.5843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761    2.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    1.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -0.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581   -0.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    3.1396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122   -0.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -0.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -1.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    5.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 25  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  6  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 27  3  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167964083

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWLAAAAsAAAAAAAAAFgBgAAAHgAcAAAACDzhgwYBEAfYFABrGAMwNgwAgAkAAKAhAIG4AACCSBIAyCAXAAAEFwKQAAGcmAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[3-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[3-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-(3-but-3-ynyl-3-diazirinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[3-[(3<I>R</I>,8<I>a</I><I>S</I>)-3,4,6,7,8,8<I>a</I>-hexahydro-1<I>H</I>-pyrrolo[2,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[[3-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[3-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[3-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24N6O3/c1-2-3-7-18(22-23-18)8-6-15(25)19-10-16-20-17(21-27-16)14-11-24-9-4-5-13(24)12-26-14/h1,13-14H,3-12H2,(H,19,25)/t13-,14+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IXUMFXPBXWRQPF-UONOGXRCSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
372.19098865

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=NC(=NO2)C3CN4CCCC4CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=NC(=NO2)[C@H]3CN4CCC[C@H]4CO3

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.19098865

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  28  6
16  39  6
2  22  8
2  8  8
5  17  8
5  22  8
8  17  8

$$$$
