146152976
  -OEChem-06142410232D

 48 49  0     1  0  0  0  0  0999 V2000
    2.3100    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.5110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    4.7430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081   -1.4890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -0.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.0110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1760    3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    3.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    5.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -2.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -4.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746    3.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    3.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    2.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    1.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    2.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541    3.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541    1.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    2.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    4.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    3.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.8814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526   -0.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541    0.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -3.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187   -2.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    5.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    6.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    5.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    4.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300    4.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    5.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -2.4064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -3.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -5.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 37  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  3  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152976

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAICAAADEzBgAQDAAMAAgBKGAEQEAgAAAAAAAAAAAEIAAACABIAwAAEQAAEBgCQAAE8iACMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxy-1-piperidyl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[3-[(dimethylamino)methyl]-3-oxidanyl-piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxy-piperidino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26N4O2/c1-4-5-9-16(17-18-16)10-7-14(21)20-11-6-8-15(22,13-20)12-19(2)3/h1,22H,5-13H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RZJAVZCULVXNQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
306.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
306.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC1(CCCN(C1)C(=O)CCC2(N=N2)CCC#C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC1(CCCN(C1)C(=O)CCC2(N=N2)CCC#C)O

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.20557608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
7  1  3

$$$$
