146149825
  -OEChem-06142410202D

 41 43  0     0  0  0  0  0  0999 V2000
    3.8660    5.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    5.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    5.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593    5.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548    3.8953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548    4.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 22  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  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
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  3  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149825

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAEAAAASAAAAAwAAAAAAAAAEgBAAAAHgIYAAAADA7hmCYxBoLABADKGiFSEAgCCAAgJQAAiIEMCogMJjKF9xuGOCCk1hGIqAe6yPCOACACIAAIAAAAQARAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5-chloro-2,3-dihydrobenzofuran-7-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(5-chloro-2,3-dihydrobenzofuran-7-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(5-chloranyl-2,3-dihydro-1-benzofuran-7-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5-chlorocoumaran-7-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18ClN3O2/c1-2-3-5-17(20-21-17)6-7-19-15(22)11-13-10-14(18)9-12-4-8-23-16(12)13/h1,9-10H,3-8,11H2,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
JKLAOGPIXSKUSM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
331.1087545

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
331.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)CC2=CC(=CC3=C2OCC3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)CC2=CC(=CC3=C2OCC3)Cl

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.1087545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  13  8
12  14  8
13  19  8
14  20  8
19  21  8
20  21  8

$$$$
