146153047
  -OEChem-06142410232D

 43 46  0     0  0  0  0  0  0999 V2000
    9.1308   -0.2722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628    1.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398    0.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275    0.3188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    1.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    1.0108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308    2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7185   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1307    3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1308    3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8231   -2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308    1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1307   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707    0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039   -2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -2.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2296    2.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1087   -0.5993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    2.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2384    3.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0231    3.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5481    2.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2271   -2.2466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0949   -2.6330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0781   -1.9186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9788   -0.9739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -0.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219   -0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -0.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676    1.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    1.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564   -0.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -1.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219   -1.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  3  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153047

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAGDAAAWAAAAAAAAAAAAAAAAABgAAAHgQYAAAADQjB1gQBgRLIEAjuGQVwVAiA8KBlCDgAGJU4REgAIBpg0ACEAYhglgDoCUMYCAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dicyclopropyl-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2,4-dicyclopropyl-5-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dicyclopropyl-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dicyclopropyl-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2,4-dicyclopropyl-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dicyclopropyl-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N4OS/c1-2-3-8-17(20-21-17)9-10-18-15(22)14-13(11-4-5-11)19-16(23-14)12-6-7-12/h1,11-12H,3-10H2,(H,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
NSOXMRCVRDZKGK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
328.13578245

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(N=C(S2)C3CC3)C4CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(N=C(S2)C3CC3)C4CC4

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.13578245

> <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  14  8
1  15  8
13  15  8
3  13  8
3  14  8

$$$$
