146152599
  -OEChem-06142410212D

 37 38  0     1  0  0  0  0  0999 V2000
    5.4641   -5.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 35  1  0  0  0  0
  4 13  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 31  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 22  3  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152599

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAGAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAABAAAAHgIYCAAADB7hmCYxAILAAgDKGiFSEAoCAAAgBQAAiIFICogKNjKB1xGEcAAk1gGYmAeYyKCOAAAAIACAAAAAAABAAQAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,5-dichlorophenyl)-2-hydroxy-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(3,5-dichlorophenyl)-2-hydroxyacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,5-dichlorophenyl)-2-hydroxyacetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,5-dichlorophenyl)-2-hydroxyacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,5-bis(chloranyl)phenyl]-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-oxidanyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,5-dichlorophenyl)-2-hydroxy-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15Cl2N3O2/c1-2-3-4-15(19-20-15)5-6-18-14(22)13(21)10-7-11(16)9-12(17)8-10/h1,7-9,13,21H,3-6H2,(H,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
VDSOJXABCYAJIH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
339.0541321

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15Cl2N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
340.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C(C2=CC(=CC(=C2)Cl)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C(C2=CC(=CC(=C2)Cl)Cl)O

> <PUBCHEM_CACTVS_TPSA>
74

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.0541321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
15  17  8
15  18  8
17  20  8
18  19  8
19  21  8
20  21  8
14  3  3

$$$$
