146149759
  -OEChem-06142410192D

 46 49  0     1  0  0  0  0  0999 V2000
    5.5981   -0.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.2754    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -3.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4480   -4.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386   -3.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709   -5.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461   -5.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -4.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482   -4.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -1.3004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656   -1.3004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407   -2.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -1.6928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    2.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -0.8580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -2.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -3.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7734   -3.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    2.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -5.8993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3437   -5.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822   -5.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7863   -5.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  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 11  1  0  0  0  0
  8 17  2  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  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 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  3  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149759

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAEAAAAAAAAAAwYMAAAAAAAADBUAAAHgAYAAAADCjBmAQxAMLAAADKGiFSEAiCAAAgAAAIiIEIBIgIIDKAkRGEIAhglgCIiAcciMCOgAACAAAQAAAQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1H-phenalen-1-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-(2,3-dihydro-1H-phenalen-1-yl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-(2,3-dihydro-1<I>H</I>-phenalen-1-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1H-phenalen-1-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-(2,3-dihydro-1H-phenalen-1-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1H-phenalen-1-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O/c1-2-3-13-21(23-24-21)14-12-19(25)22-18-11-10-16-7-4-6-15-8-5-9-17(18)20(15)16/h1,4-9,18H,3,10-14H2,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
LERJIORYNFAGAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
331.168462302

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
331.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2CCC3=CC=CC4=C3C2=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2CCC3=CC=CC4=C3C2=CC=C4

> <PUBCHEM_CACTVS_TPSA>
53.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.168462302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  12  8
11  15  8
12  18  8
15  20  8
15  21  8
17  22  8
18  23  8
5  2  3
20  22  8
21  23  8
8  11  8
8  17  8

$$$$
