167887783
  -OEChem-06142410252D

 60 63  0     1  0  0  0  0  0999 V2000
    5.5981    1.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -4.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -6.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -2.7430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2320   -2.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -5.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -5.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    6.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716   -3.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -2.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -3.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -1.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7087   -3.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -2.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -0.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -4.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -4.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -4.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762   -4.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -5.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -6.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762   -6.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -5.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    1.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    3.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781   -7.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -7.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   -7.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    4.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    4.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    4.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    4.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    7.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  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 18  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  3  0  0  0  0
 27 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167887783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7oAAAAAAAAAAAAAAAGCAAAAAAAAAsWAAAAAAAAAAAAAAAHgAIAAAADwjBgAQDAAMAAABKGAEQEAgAAAAAAAAAAAEIAAAAQBIAgAAUAAAABgCAAAEciACPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-[(4-methylpiperazin-1-yl)methyl]-6-azaspiro[2.5]octan-6-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[2-[(4-methyl-1-piperazinyl)methyl]-6-azaspiro[2.5]octan-6-yl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-[(4-methylpiperazin-1-yl)methyl]-6-azaspiro[2.5]octan-6-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-[(4-methylpiperazin-1-yl)methyl]-6-azaspiro[2.5]octan-6-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[2-[(4-methylpiperazin-1-yl)methyl]-6-azaspiro[2.5]octan-6-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-[(4-methylpiperazino)methyl]-6-azaspiro[2.5]octan-6-yl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H33N5O/c1-3-4-6-21(22-23-21)7-5-19(27)26-10-8-20(9-11-26)16-18(20)17-25-14-12-24(2)13-15-25/h1,18H,4-17H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SRXUFPBCMPYEQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
371.26851069

> <PUBCHEM_MOLECULAR_FORMULA>
C21H33N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
371.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)CC2CC23CCN(CC3)C(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)CC2CC23CCN(CC3)C(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_CACTVS_TPSA>
51.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.26851069

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
8  12  3

$$$$
