146149828
  -OEChem-06142410202D

 44 47  0     1  0  0  0  0  0999 V2000
    6.7988    1.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    2.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0310    3.9402    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9327    1.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    0.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8400    3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8115    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471    2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    2.4962    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0410    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925   -2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841   -3.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7045    5.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9590    3.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2154    4.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4527    4.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2240    4.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048    5.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    5.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9033    1.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3650    2.3661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9308    4.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    3.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    1.8797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329    0.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    1.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989    0.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.9006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   -0.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -2.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -2.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -1.7305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -4.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  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 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  3  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149828

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEABgAWLAAAAsAAAAAAAAAFgAAAAAHgAYAAAADZzhgAYBAAPABABKGAEQEAoAAAAAAAAAAIFIAAACAAoAwAQHAAAEFgCQAAGQEAIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-oxa-6-azatricyclo[6.1.1.01,6]decane-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-oxa-6-azatricyclo[6.1.1.01,6]decane-4-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-oxa-6-azatricyclo[6.1.1.0<SUP>1,6</SUP>]decane-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-oxa-6-azatricyclo[6.1.1.01,6]decane-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-oxa-6-azatricyclo[6.1.1.01,6]decane-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-oxa-6-azatricyclo[6.1.1.01,6]decane-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N4O2/c1-2-3-4-16(18-19-16)5-6-17-14(21)13-10-20-9-12-7-15(20,8-12)11-22-13/h1,12-13H,3-11H2,(H,17,21)

> <PUBCHEM_IUPAC_INCHIKEY>
CRIOXLPYBOVUMY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
302.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
302.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CN3CC4CC3(C4)CO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CN3CC4CC3(C4)CO2

> <PUBCHEM_CACTVS_TPSA>
66.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.17427596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
14  15  3

$$$$
