146153075
  -OEChem-06142410232D

 44 47  0     1  0  0  0  0  0999 V2000
    4.8370   -0.2075    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.2506   -1.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    3.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3003    2.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.3249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327    0.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1482    1.0617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    1.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.7371    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1391    0.7385    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8311   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4778    0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0907    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5262    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7842    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2198   -0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    3.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    2.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0102   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7522   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4942   -2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    0.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2374    1.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -0.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4375   -0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0370   -0.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -0.5355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2735    1.0637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941    1.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7027   -0.2308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7943   -0.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5493    0.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    3.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    1.7301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4358   -1.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6807   -1.8537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    3.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9542   -3.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 21  2  0  0  0  0
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 19 36  1  0  0  0  0
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 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  3  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153075

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
721

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAEAAAAWLAAAAwAAAAAAAWAFgBAAAAHgQYAAAADCjF2ASxAIPAAArKGiFSEEjKAABkABAIiIGIBMgIYDKg1TGUIQhglgCoiYcciICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1,5-dioxo-3,9b-dihydro-2H-thiazolo[2,3-a]isoindole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-1,5-dioxo-3,9b-dihydro-2H-thiazolo[2,3-a]isoindole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1,5-dioxo-3,9<I>b</I>-dihydro-2<I>H</I>-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1,5-dioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-1,5-bis(oxidanylidene)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1,5-diketo-3,9b-dihydro-2H-thiazol[2,3-a]isoindole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4O3S/c1-2-3-8-18(20-21-18)9-10-19-15(23)14-11-26(25)17-13-7-5-4-6-12(13)16(24)22(14)17/h1,4-7,14,17H,3,8-11H2,(H,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
SSEZWDHQLSHLHA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
370.10996162

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
370.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CS(=O)C3N2C(=O)C4=CC=CC=C34

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CS(=O)C3N2C(=O)C4=CC=CC=C34

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.10996162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  11  3
10  16  3
12  14  8
12  20  8
14  21  8
20  22  8
21  23  8
22  23  8
9  12  3

$$$$
