154884287
  -OEChem-06142410242D

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    7.6200   -1.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -0.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    2.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860    1.6298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046   -1.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8388   -2.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539   -1.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200   -0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5288    0.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5288   -1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3106   -0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3106   -1.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1107   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1107   -1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9747   -1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    0.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277   -0.3468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    1.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    1.3418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026    0.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5123    0.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    0.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9494    0.4366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9494   -1.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539   -2.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0135    0.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2598    1.0798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2598   -2.2844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0135   -2.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -0.3468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026    0.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1974    1.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6464    0.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  2  0  0  0  0
  6 23  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  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 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  3  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154884287

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAAAAAAAsAAAABYAAAAABgAAAHgAIAAAADAjBngQxgJMIEAD6HyVyVAiigCAhAiAImCE4ZJgIoPLA0ZGEIAhghgDIyA8ciICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
7-[3-(3-but-3-ynyl-3-diazirinyl)-1-oxopropyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
7-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanoyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-5,6,8,9-tetrahydropyrid[2,3-d]azepine-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N5O/c1-2-3-9-18(21-22-18)10-6-17(24)23-11-7-14-4-5-15(13-19)20-16(14)8-12-23/h1,4-5H,3,6-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
DKATZLRZNYTQOX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
321.15896025

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
321.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCC3=C(CC2)N=C(C=C3)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCC3=C(CC2)N=C(C=C3)C#N

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.15896025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
16  17  8
16  19  8
19  20  8
20  21  8
5  17  8
5  21  8

$$$$
