132313968
  -OEChem-06142410192D

 50 53  0     0  0  0  0  0  0999 V2000
    3.6613   -0.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    4.9370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594   -1.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7594   -0.7358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    2.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    2.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    3.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    3.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    4.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934   -0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934   -1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    3.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -2.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    5.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    5.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934   -3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934   -4.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934   -5.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    3.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    2.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040    2.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    3.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    2.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040    2.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   -0.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    0.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813   -1.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    3.1619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    3.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8771    3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790    4.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715   -3.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700   -2.4941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    6.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    4.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    5.9754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813   -2.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -3.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934   -5.7218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  3  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132313968

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAQAAAAA8QAAAAAAAAEABAAAAHgAIAAAADgjBmAQzwIMAAADqGyVyVAiCAAAgAgAIiAE4ZIgIIDKAkZGEIABghgCIyAcciMCPgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(2-methylspiro[indole-3,4'-piperidine]-1'-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-(2-methyl-1'-spiro[indole-3,4'-piperidine]yl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-(2-methylspiro[indole-3,4&apos;-piperidine]-1&apos;-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(2-methylspiro[indole-3,4'-piperidine]-1'-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-(2-methylspiro[indole-3,4'-piperidine]-1'-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(2-methylspiro[indole-3,4'-piperidine]-1'-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N4O/c1-3-4-10-21(23-24-21)11-9-19(26)25-14-12-20(13-15-25)16(2)22-18-8-6-5-7-17(18)20/h1,5-8H,4,9-15H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FRZZIWHZOROLLQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
348.19501140

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2C13CCN(CC3)C(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2C13CCN(CC3)C(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_CACTVS_TPSA>
57.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.19501140

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  13  8
11  18  8
13  21  8
18  22  8
21  23  8
22  23  8

$$$$
