146153069
  -OEChem-06142410232D

 51 53  0     0  0  0  0  0  0999 V2000
   10.3419   -1.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8721   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6138   -2.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6041   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492   -1.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492   -1.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420   -0.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6099   -1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0060    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0060   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1121   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4740   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8721    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2060   -0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7381    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1121    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2060    0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1237   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7381   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8721    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6041    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066   -0.0471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096   -0.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -0.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -1.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812   -1.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782   -1.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    0.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    1.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    0.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8707   -0.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0736   -0.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1193    1.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6703    0.8502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5037   -2.0245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308   -2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7436   -2.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4921    2.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8721    2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2521    2.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9141    0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1410    1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2941    1.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4 25  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
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 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 28  3  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
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 19 26  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
742

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAEAAAAAAAAAAwQAAAAAAAAACBAAAAHgAYAAAADAzhmAYzDoLABADKGiHSGAoCCAAgIAAIiIFOCMgOJyKE8B6HOiCl1hWYqQeQ4OwOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,4,8-trimethyl-2-oxo-chromen-7-yl)oxy-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[(3,4,8-trimethyl-2-oxo-1-benzopyran-7-yl)oxy]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(3,4,8-trimethyl-2-oxidanylidene-chromen-7-yl)oxy-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-keto-3,4,8-trimethyl-chromen-7-yl)oxy-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O4/c1-5-6-9-21(23-24-21)10-11-22-18(25)12-27-17-8-7-16-13(2)14(3)20(26)28-19(16)15(17)4/h1,7-8H,6,9-12H2,2-4H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
CYZLXMLODRBOBY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
381.16885622

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC(=O)NCCC3(N=N3)CCC#C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC(=O)NCCC3(N=N3)CCC#C)C

> <PUBCHEM_CACTVS_TPSA>
89.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.16885622

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  16  8
14  19  8
14  22  8
16  17  8
17  20  8
19  21  8
2  16  8
2  25  8
20  23  8
21  25  8
22  23  8

$$$$
