146149838
  -OEChem-06142410202D

 39 40  0     0  0  0  0  0  0999 V2000
    2.0000   -3.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 23  3  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABEAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAABAAAAHgYYAAAACArF0CSxAYLAAArKGCFSEHhCAAAgDRAIiJgIAogIICKh0xCEIAAglgCoiAcQAAAAAAAAAAAAAIAAAAAAAAABAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorophenyl)sulfonyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(2-chlorophenyl)sulfonylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorophenyl)sulfonylacetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorophenyl)sulfonylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(2-chlorophenyl)sulfonyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorophenyl)sulfonyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16ClN3O3S/c1-2-3-8-15(18-19-15)9-10-17-14(20)11-23(21,22)13-7-5-4-6-12(13)16/h1,4-7H,3,8-11H2,(H,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
OXKOJDHECRKWCW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
353.0600902

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
353.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)CS(=O)(=O)C2=CC=CC=C2Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)CS(=O)(=O)C2=CC=CC=C2Cl

> <PUBCHEM_CACTVS_TPSA>
96.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.0600902

> <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>
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$
