146152957
  -OEChem-06142410222D

 54 56  0     1  0  0  0  0  0999 V2000
    5.1724   -0.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.0434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -3.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -4.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.9512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4487    1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134   -1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -3.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -2.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918   -4.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428   -3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860   -4.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7291   -5.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    0.6135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    0.8685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    1.5588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    1.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    1.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    1.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    0.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -0.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -0.8409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    4.7612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    3.0588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    2.3686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    2.3686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    3.0588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    4.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    3.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    3.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    4.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -1.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -2.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -2.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851   -1.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    5.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    6.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    5.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032   -4.3888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -4.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -3.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517   -3.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898   -5.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  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 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  3  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAAAAAAAAHgAIAAAADSjBgAQDAAMAAABKGAEQEAgAAAAAAAAAAAEIAAAAQBIAgAAUAAAABgCAAAEciACKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-[(4-methyl-1-piperidyl)methyl]pyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[2-[(4-methyl-1-piperidinyl)methyl]-1-pyrrolidinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[2-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-[(4-methylpiperidino)methyl]pyrrolidino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30N4O/c1-3-4-10-19(20-21-19)11-7-18(24)23-12-5-6-17(23)15-22-13-8-16(2)9-14-22/h1,16-17H,4-15H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZJOIUYJLMWFAOU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
330.24196159

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
330.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)CC2CCCN2C(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)CC2CCCN2C(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
48.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.24196159

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6  7  3

$$$$
