132274143
  -OEChem-04242409472D

 46 48  0     0  0  0  0  0  0999 V2000
    5.5981   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  3  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132274143

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABAAAAHgAIAAAADQjBmAQxAIMAAADKGiFSEAgCAAAgAAAIiAEIAIgIIDKAkRCEIAAghgCIiAcciMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-(4-phenyl-1-piperidinyl)-1-propanone

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N3O/c1-2-3-12-19(20-21-19)13-9-18(23)22-14-10-17(11-15-22)16-7-5-4-6-8-16/h1,4-8,17H,3,9-15H2

> <PUBCHEM_IUPAC_INCHIKEY>
GRNLZAHDRUYPME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
309.184112366

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
309.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCC(CC2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCC(CC2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
45

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.184112366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
14  17  8
14  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$
