146152968
  -OEChem-06142410232D

 43 46  0     1  0  0  0  0  0999 V2000
   12.1434    0.4647    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312   -2.2694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    1.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5222   -1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1402   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    2.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    2.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360    2.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7298   -1.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4667   -2.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  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 18  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  3  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152968

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABgAAAAAAAAAAAAEAAAAWJAAAAsAAAAAAAAAFgB4AAAHgQIAAAADCjF3gS1gZMIEAjuGyVzVAiD8KBxCjhIyB04JIgIYDKgkRGUIAhghgCoiAcciACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(7-thiazol-4-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[7-(4-thiazolyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[7-(1,3-thiazol-4-yl)-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyridin-6-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[7-(1,3-thiazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[7-(1,3-thiazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(7-thiazol-4-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4OS2/c1-2-3-7-18(20-21-18)8-4-15(23)22-9-5-13-6-10-25-17(13)16(22)14-11-24-12-19-14/h1,6,10-12,16H,3-5,7-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
IDSIMYBTASGDLN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
370.09220356

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
370.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCC3=C(C2C4=CSC=N4)SC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCC3=C(C2C4=CSC=N4)SC=C3

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.09220356

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1  15  8
1  21  8
10  18  3
15  17  8
17  20  8
18  22  8
2  22  8
2  24  8
20  21  8
7  18  8
7  24  8

$$$$
