146152911
  -OEChem-06142410222D

 58 59  0     1  0  0  0  0  0999 V2000
    4.0000   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    1.5740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -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
    3.0000   -2.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.4400    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    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -6.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -7.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -7.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -6.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    2.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    1.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    3.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    4.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    4.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    3.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 48  1  0  0  0  0
  2 19  2  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 49  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  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  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 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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  3  0  0  0  0
 25 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152911

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAAAAAAAHgAYCAAADUzBgAQDAALAAgBKGAEQEAgAAAAAAAAAAIEIAAACABIAgAAEQAAEFgCQAAGcyPCOgAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-2-(4-isopropylcyclohexyl)propyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-hydroxy-2-(4-propan-2-ylcyclohexyl)propyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2-hydroxy-2-(4-propan-2-ylcyclohexyl)propyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-2-(4-propan-2-ylcyclohexyl)propyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[2-oxidanyl-2-(4-propan-2-ylcyclohexyl)propyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-2-(4-isopropylcyclohexyl)propyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H33N3O2/c1-5-6-12-20(22-23-20)13-11-18(24)21-14-19(4,25)17-9-7-16(8-10-17)15(2)3/h1,15-17,25H,6-14H2,2-4H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
ABBUKZXNNXAJSJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
347.25727730

> <PUBCHEM_MOLECULAR_FORMULA>
C20H33N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
347.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CCC(CC1)C(C)(CNC(=O)CCC2(N=N2)CCC#C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1CCC(CC1)C(C)(CNC(=O)CCC2(N=N2)CCC#C)O

> <PUBCHEM_CACTVS_TPSA>
74

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.25727730

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  1  3

$$$$
