146152936
  -OEChem-06142410222D

 50 52  0     1  0  0  0  0  0999 V2000
    3.9257   -6.1568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -1.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    0.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -0.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.5637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918   -1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609   -0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918   -2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744   -1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699   -2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -2.1568    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9257   -3.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565   -0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213    1.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    3.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -3.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918   -3.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    3.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -4.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918   -4.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -5.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450    4.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    5.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709   -0.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593   -0.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834   -3.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809   -1.4493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5660   -0.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347   -2.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899   -2.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -1.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -1.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    0.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    0.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    1.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    2.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -1.9668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    3.8990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    3.3067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -3.3468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -3.3468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    2.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -4.9668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -4.9668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    6.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 41  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6 15  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 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 32  1  0  0  0  0
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 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
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 17 40  1  0  0  0  0
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 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 25 26  3  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152936

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAEAAAAYAAAAAwAAAAAAAAAAABAAAAHwAYCAAADJyhmAoxAILAAgDKGiFSEAgCAAAgAAAIiAEACIgKNjKAkRGEcAAk1AGYmAecyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-fluorophenyl)-hydroxy-methyl]cyclopentyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-[(4-fluorophenyl)-hydroxymethyl]cyclopentyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-[(4-fluorophenyl)-hydroxymethyl]cyclopentyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-fluorophenyl)-hydroxymethyl]cyclopentyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[1-[(4-fluorophenyl)-oxidanyl-methyl]cyclopentyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-fluorophenyl)-hydroxy-methyl]cyclopentyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24FN3O2/c1-2-3-13-20(23-24-20)14-10-17(25)22-19(11-4-5-12-19)18(26)15-6-8-16(21)9-7-15/h1,6-9,18,26H,3-5,10-14H2,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
LELDLUMNFHBPNO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
357.18525518

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2(CCCC2)C(C3=CC=C(C=C3)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2(CCCC2)C(C3=CC=C(C=C3)F)O

> <PUBCHEM_CACTVS_TPSA>
74

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.18525518

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
13  19  8
13  20  8
19  22  8
12  2  3
20  23  8
22  24  8
23  24  8

$$$$
