146149755
  -OEChem-06142410192D

 44 47  0     1  0  0  0  0  0999 V2000
    3.6091   -0.8628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -1.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    0.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7110    0.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7328    0.8385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    0.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7024    1.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6941    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    2.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    0.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966   -0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850   -0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7360   -0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4792   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2223   -1.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    2.5293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    0.9117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    0.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    2.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    1.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904    2.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012    2.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    1.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    1.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362    0.6293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    0.7950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    0.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022   -0.8032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3818   -0.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -2.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2964   -1.1634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760   -1.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2246   -0.0909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6831   -2.2258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  3  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAEABgAWJAAAAAAAAABYAAAAABgAAAHgQIAAAADYjF0ASxAYMAAAjOGCFSEAiDAIAgCBBIiBkIBIgIIDKgkRGEAAhghgCoiAcciMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-thienyl)-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-(1-thiophen-2-yl-2-azabicyclo[3.2.0]heptan-2-yl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-(1-thiophen-2-yl-2-azabicyclo[3.2.0]heptan-2-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(1-thiophen-2-yl-2-azabicyclo[3.2.0]heptan-2-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-(1-thiophen-2-yl-2-azabicyclo[3.2.0]heptan-2-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-thienyl)-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3OS/c1-2-3-9-17(19-20-17)10-7-16(22)21-12-8-14-6-11-18(14,21)15-5-4-13-23-15/h1,4-5,13-14H,3,6-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
VBOXFFVOBGGHKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
327.14053348

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCC3C2(CC3)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCC3C2(CC3)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
73.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.14053348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  12  8
1  19  8
12  14  8
14  18  8
18  19  8
6  12  3
7  9  3

$$$$
