135258343
  -OEChem-06142410192D

 58 61  0     0  0  0  0  0  0999 V2000
    3.7320    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 27  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 19 48  1  0  0  0  0
 20 24  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  2  0  0  0  0
 21 50  1  0  0  0  0
 22 26  2  0  0  0  0
 22 51  1  0  0  0  0
 23 28  2  0  0  0  0
 23 52  1  0  0  0  0
 24 29  2  0  0  0  0
 24 53  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  1  0  0  0  0
 26 55  1  0  0  0  0
 27 30  3  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135258343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAAAAAAA8YIAAAAAAAAABQAAAHgAIAAAADCjBmAQxAIMAAADKGiFSEAiCAAAgAAAIiAEIBIgIYDKAkRGUIAhghgCIiAcciMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-benzhydrylpiperazin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[4-(diphenylmethyl)-1-piperazinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-benzhydrylpiperazin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
1-(4-benzhydrylpiperazin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[4-(diphenylmethyl)piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-benzhydrylpiperazino)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28N4O/c1-2-3-15-25(26-27-25)16-14-23(30)28-17-19-29(20-18-28)24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h1,4-13,24H,3,14-20H2

> <PUBCHEM_IUPAC_INCHIKEY>
PPPFNIBQRJQEPY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
400.22631153

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
400.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
48.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.22631153

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  19  8
16  21  8
17  20  8
17  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  28  8
24  29  8
25  28  8
26  29  8

$$$$
