146149820
  -OEChem-06142410202D

 39 41  0     0  0  0  0  0  0999 V2000
   12.0424    0.5654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    0.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9205   -0.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    1.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    1.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881   -0.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5424   -0.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    0.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7333   -0.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3514   -0.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6114   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1114   -0.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6114   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -0.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    0.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    0.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    0.7163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539    0.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -1.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -0.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592   -0.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937   -1.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0734   -1.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6779    1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2470   -2.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1114    0.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9759   -2.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  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 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  3  0  0  0  0
 16 17  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  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>
146149820

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAEAAAAWJAAAAAAAAAAAAAAAAB4AAAHgQYAAAADAjl3gaxhZLIFEjuGy1y1AiC+KBlKjgIiLU+LNgMJpok5QsGGSjGVhGgIYE0AAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(3-furyl)thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[2-(3-furanyl)-4-thiazolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(3-furyl)thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N4O2S/c1-2-3-5-16(19-20-16)6-7-17-14(21)9-13-11-23-15(18-13)12-4-8-22-10-12/h1,4,8,10-11H,3,5-7,9H2,(H,17,21)

> <PUBCHEM_IUPAC_INCHIKEY>
BWBRTJSLYRUMBM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
328.09939694

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)CC2=CSC(=N2)C3=COC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)CC2=CSC(=N2)C3=COC=C3

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.09939694

> <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>
1  17  8
1  18  8
16  17  8
19  21  8
19  22  8
21  23  8
3  22  8
3  23  8
7  16  8
7  18  8

$$$$
