132392827
  -OEChem-06142410192D

 42 44  0     0  0  0  0  0  0999 V2000
    7.7331   -0.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8755    0.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8755   -0.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4591   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9199   -0.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9199    0.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 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
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 23  3  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132392827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAEAAAASAAAAAwAAAAAAAAAEgBAAAAHgAYAAAADAzBmAcxDoLABADKGiFSEAgCCAAgIAAIiIEOiIgdJjKEsRukMCIk1hGOqAec2LKOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-homopiperonyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O3/c1-2-3-8-17(19-20-17)9-6-16(21)18-10-7-13-4-5-14-15(11-13)23-12-22-14/h1,4-5,11H,3,6-10,12H2,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
APKAAFWWERXLLZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
313.14264148

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
313.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCCC2=CC3=C(C=C2)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCCC2=CC3=C(C=C2)OCO3

> <PUBCHEM_CACTVS_TPSA>
72.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.14264148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
15  17  8
15  19  8
17  18  8
18  20  8
19  21  8
20  21  8

$$$$
