170459497
  -OEChem-04242409472D

 55 58  0     0  0  0  0  0  0999 V2000
    7.5549    2.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    1.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    2.7196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5190    2.7196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888    1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190    1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1529    1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869    1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510   -0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6171   -0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079    1.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696   -0.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    0.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    2.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    1.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7544    0.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5515    0.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    2.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8884    2.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    0.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956    1.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0971    1.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2744    0.4612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6729   -0.2291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1540   -0.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  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
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
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 17 22  1  0  0  0  0
 17 43  1  0  0  0  0
 18 23  1  0  0  0  0
 18 44  1  0  0  0  0
 19 24  2  0  0  0  0
 19 45  1  0  0  0  0
 20 25  2  0  0  0  0
 20 46  1  0  0  0  0
 21 28  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  2  0  0  0  0
 22 49  1  0  0  0  0
 23 27  2  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  3  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170459497

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEABYAAAAAAAwYAAAAAAAAAABQAAAHgAYAAAADSjBmAQxAIPAAADKGiFSEAiCAAAgAAAIiIEIBIgIICqA0RGEIAhglgCIiAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzhydryl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]azetidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-1-(diphenylmethyl)-3-azetidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzhydryl-<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]azetidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-benzhydryl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]azetidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-1-(diphenylmethyl)azetidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzhydryl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]azetidine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N4O/c1-2-3-14-24(26-27-24)15-16-25-23(29)21-17-28(18-21)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h1,4-13,21-22H,3,14-18H2,(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
UDMXAOCUXYXPSG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
386.21066147

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.21066147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  8
12  19  8
13  18  8
13  20  8
17  22  8
18  23  8
19  24  8
20  25  8
22  26  8
23  27  8
24  26  8
25  27  8

$$$$
