167759186
  -OEChem-08122408022D

 62 64  0     0  0  0  0  0  0999 V2000
    5.4641    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    5.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    5.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3426   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    6.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    6.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  4 53  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
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 18 49  1  0  0  0  0
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 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  3  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167759186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7oAAAAAAAAAAAAAAAEAAAAAAAAAAsWAAAAAAAAAAAAAAAHgAYAAAADSjBgAQDAAPAAABKGAEQEAgAAAAAAAAAAIEIAAAAABIAwAAEAAAAFgCAAAEciACKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[1-(1-methyl-4-piperidyl)-4-piperidyl]ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-[1-(1-methyl-4-piperidinyl)-4-piperidinyl]ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[1-(1-methyl-4-piperidyl)-4-piperidyl]ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H35N5O/c1-3-4-11-21(23-24-21)12-5-20(27)22-13-6-18-7-16-26(17-8-18)19-9-14-25(2)15-10-19/h1,18-19H,4-17H2,2H3,(H,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
QVPDXZLWGRWKAE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
373.28416076

> <PUBCHEM_MOLECULAR_FORMULA>
C21H35N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
373.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(CC1)N2CCC(CC2)CCNC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(CC1)N2CCC(CC2)CCNC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
60.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.28416076

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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

$$$$
