146152902
  -OEChem-06142410222D

 43 45  0     0  0  0  0  0  0999 V2000
    2.0000   -4.1402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    4.5622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128    3.6962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.6962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -4.7983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    4.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -3.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -3.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249    2.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1774    4.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803    4.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347    2.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    2.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    3.2213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0434    3.2213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    1.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -0.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -0.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -2.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9138    5.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -3.8864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -3.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -2.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -5.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 22  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 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  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 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 21  3  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152902

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgQYAAAACAyl1ga1x5LIFAjuGSVzVAyC+KBxKjgIyBUebIgOJjLksZuHOCjm1BnY6Aec2AOAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(thiazol-4-ylmethoxy)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[3-(4-thiazolylmethoxy)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(thiazol-4-ylmethoxy)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4O2S/c1-2-3-8-18(21-22-18)9-7-17(23)20-14-5-4-6-16(10-14)24-11-15-12-25-13-19-15/h1,4-6,10,12-13H,3,7-9,11H2,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
DJGNDLVZFABNLI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
354.11504700

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC(=CC=C2)OCC3=CSC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC(=CC=C2)OCC3=CSC=N3

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.11504700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  24  8
1  25  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
23  24  8
7  23  8
7  25  8

$$$$
