146153072
  -OEChem-06142410232D

 55 58  0     1  0  0  0  0  0999 V2000
    7.4037   -5.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499   -2.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -6.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064   -1.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    1.5639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    0.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999    2.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -4.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -3.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418   -4.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -5.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    3.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -3.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4037   -4.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216   -2.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -5.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    3.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383   -1.0340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3137   -3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4197   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217   -2.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666   -0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1897   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254    5.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   -3.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -3.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -4.1507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -4.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    1.8451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    2.5308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -5.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   -5.9371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    4.0157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    3.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    1.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    0.3608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    3.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578    4.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    0.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050   -1.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8470   -3.8748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4173   -1.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8147   -1.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318   -0.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823    0.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976   -2.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7278   -1.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818   -1.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    6.5654    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 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  2  0  0  0  0
  4 26  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 17  1  0  0  0  0
  7 26  1  0  0  0  0
  7 45  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 29  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  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
 25 28  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  3  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAEAAAAQAAAAAwQAAAAAAAAEiBAAAAHgAYAAAADBzhmAYzDoLABADKGiHSGAoCCAAgIAAAiIFOCMgOJzKE8R6HOiCl1hWYqQeY6PyOQAABCAAIAACAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-9-yl)oxy]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[(7-methyl-4-oxo-2,3-dihydro-1<I>H</I>-cyclopenta[c]chromen-9-yl)oxy]propanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-[(7-methyl-4-oxidanylidene-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[(4-keto-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O4/c1-4-5-9-23(25-26-23)10-11-24-21(27)15(3)29-18-12-14(2)13-19-20(18)16-7-6-8-17(16)22(28)30-19/h1,12-13,15H,5-11H2,2-3H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
IJNWNMSONKWWDE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
407.18450629

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C3=C(CCC3)C(=O)O2)C(=C1)OC(C)C(=O)NCCC4(N=N4)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C3=C(CCC3)C(=O)O2)C(=C1)OC(C)C(=O)NCCC4(N=N4)CCC#C

> <PUBCHEM_CACTVS_TPSA>
89.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.18450629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1  18  8
1  20  8
14  20  8
16  18  8
16  19  8
18  23  8
19  24  8
22  27  3
23  25  8
24  25  8
9  14  8
9  16  8

$$$$
