146149767
  -OEChem-06142410192D

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    7.7285   -3.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844    0.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960    3.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993    4.6964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    0.8257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946   -3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017   -4.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874   -4.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946   -5.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606   -3.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    3.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7285   -2.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606   -2.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    2.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319    4.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8185   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106   -0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7126   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639    3.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523    1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    4.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    4.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7401   -4.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7401   -4.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4490   -4.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4490   -4.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562   -5.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330   -5.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975   -3.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975   -1.9336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    2.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7778    2.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    4.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352    4.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664    2.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    2.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852   -2.0529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1511   -0.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636    3.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    3.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724   -0.3872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2546    1.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
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 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
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 15 34  1  0  0  0  0
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 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 23  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  3  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149767

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAEABgAAAAAAAwQAAAAAAAAACBAAAAHgAYAAAADEyBmAAxxoLABADKGiVSUAiCCAAhIgAIiAEGbIgMJjLEsZuGOCjk1BHI6Ae8yCCOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-spiro[chromene-2,1'-cyclobutane]-6-yl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-(6-spiro[1-benzopyran-2,1'-cyclobutane]yl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-spiro[chromene-2,1&apos;-cyclobutane]-6-ylpropanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-spiro[chromene-2,1'-cyclobutane]-6-ylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-spiro[chromene-2,1'-cyclobutane]-6-yl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-spiro[chromene-2,1'-cyclobutane]-6-yl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O2/c1-2-3-11-20(22-23-20)13-8-18(24)21-16-5-6-17-15(14-16)7-12-19(25-17)9-4-10-19/h1,5-7,12,14H,3-4,8-11,13H2,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
BGOASFCQUSELCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
335.16337692

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC3=C(C=C2)OC4(CCC4)C=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC3=C(C=C2)OC4(CCC4)C=C3

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.16337692

> <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>
12  14  8
12  18  8
14  19  8
18  22  8
19  20  8
20  22  8

$$$$
