154879082
  -OEChem-06142410242D

 46 49  0     1  0  0  0  0  0999 V2000
    6.2049   -4.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -0.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -1.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -4.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144    1.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224    2.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6912   -3.1248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -3.2247    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7021   -2.9157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1633   -2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7021   -1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713    1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    2.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    3.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    4.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669   -3.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -2.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -2.8306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187   -1.9805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -1.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -5.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929   -0.4011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586    0.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204    1.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    0.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -5.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7762    2.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    3.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    2.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    5.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 20  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 14 21  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  3  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154879082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
781

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWLAAAAwAAAAAAAAAFgBAAAAHgAYAAAADwjBmAQxwIPAAADaHiVSUAiCAAAhAgAIiAEIZIgIoDrA1ZGEIAhglgDIyA8ciMCPgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1'-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-oxo-spiro[indoline-3,4'-pyrrolidine]-3'-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
1'-[3-(3-but-3-ynyl-3-diazirinyl)-1-oxopropyl]-2-oxo-3'-spiro[1H-indole-3,4'-pyrrolidine]carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
1&apos;-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-oxospiro[1<I>H</I>-indole-3,4&apos;-pyrrolidine]-3&apos;-carbonitrile

> <PUBCHEM_IUPAC_NAME>
1'-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1'-[3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanoyl]-2-oxidanylidene-spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1'-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-keto-spiro[indoline-3,4'-pyrrolidine]-3'-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N5O2/c1-2-3-9-19(23-24-19)10-8-17(26)25-12-14(11-21)20(13-25)15-6-4-5-7-16(15)22-18(20)27/h1,4-7,14H,3,8-10,12-13H2,(H,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
DRNAAQMFHMHWAZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
361.15387487

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CC(C3(C2)C4=CC=CC=C4NC3=O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CC(C3(C2)C4=CC=CC=C4NC3=O)C#N

> <PUBCHEM_CACTVS_TPSA>
97.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.15387487

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12  14  8
12  19  8
14  21  8
19  23  8
21  24  8
23  24  8
8  10  3
9  20  3

$$$$
