146149851
  -OEChem-06142410202D

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    3.9257   -6.1568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0976   -1.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565   -0.0095    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  3  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
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    6.2699   -2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -0.9877    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
    3.5134    0.6596    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
    3.9257   -3.1568    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
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    4.7918   -3.6568    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
    4.3450    4.5722    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
    4.5529    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
    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
    3.7137   -1.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152   -2.2645    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
    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
    2.9385    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
    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
    4.8462    0.1821    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   -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
    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  7  1  0  0  0  0
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  4 15  1  0  0  0  0
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  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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 19 21  1  0  0  0  0
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 20 22  2  0  0  0  0
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 21 24  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
146149851

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAEAAAASAAAAAwAAAAAAAAAAABAAAAHwAYAAAADEzhmA4xAILABADKGiFSEAoCAAAgAAAIiIFIAIgKIDKA0RSHIAAk1gGYiAeY3OKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[(4-fluorophenyl)methyl]tetrahydrofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[(4-fluorophenyl)methyl]-2-oxolanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[(4-fluorophenyl)methyl]oxolane-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[(4-fluorophenyl)methyl]oxolane-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-[(4-fluorophenyl)methyl]oxolane-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-fluorobenzyl)tetrahydrofuran-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22FN3O2/c1-2-3-10-19(22-23-19)11-12-21-17(24)18(9-4-13-25-18)14-15-5-7-16(20)8-6-15/h1,5-8H,3-4,9-14H2,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
OUSLFJDGNKGYNW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
343.16960512

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2(CCCO2)CC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2(CCCO2)CC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.16960512

> <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>
17  19  8
17  20  8
19  21  8
20  22  8
21  24  8
22  24  8
7  10  3

$$$$
