146152974
  -OEChem-06142410232D

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    4.2524   -4.9040    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -5.9040    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    0.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -0.3652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    2.6732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    3.6677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -1.9040    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1754   -1.3162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7934   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844   -0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -2.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    2.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    3.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184   -3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8504   -3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    3.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184   -4.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8504   -4.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    4.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    5.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5368   -2.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7370   -0.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034   -1.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -1.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908   -0.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196    0.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327   -1.0356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -1.8169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -2.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    2.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    1.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    1.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    4.1607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    4.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814   -3.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874   -3.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    3.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    3.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874   -4.7140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.9040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 24 25  3  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152974

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABAAAAHwAIAAAADSjBmAwzAIMAAADKGiFSEAgCAAAgAAAIiAEIAIgIIDKAkRGEIAAghgCIiAcciMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(3,4-difluorophenyl)-2-methyl-pyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[3-(3,4-difluorophenyl)-2-methyl-1-pyrrolidinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-[3,4-bis(fluoranyl)phenyl]-2-methyl-pyrrolidin-1-yl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(3,4-difluorophenyl)-2-methyl-pyrrolidino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21F2N3O/c1-3-4-9-19(22-23-19)10-7-18(25)24-11-8-15(13(24)2)14-5-6-16(20)17(21)12-14/h1,5-6,12-13,15H,4,7-11H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QGPCNAUNFRAJPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
345.16526863

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21F2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(CCN1C(=O)CCC2(N=N2)CCC#C)C3=CC(=C(C=C3)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(CCN1C(=O)CCC2(N=N2)CCC#C)C3=CC(=C(C=C3)F)F

> <PUBCHEM_CACTVS_TPSA>
45

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.16526863

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
11  18  8
11  19  8
18  21  8
19  22  8
21  23  8
22  23  8
7  11  3
8  12  3

$$$$
