146152969
  -OEChem-06142410232D

 46 48  0     1  0  0  0  0  0999 V2000
    5.9844   -2.4040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -6.4040    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844   -2.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -2.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    0.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    0.1348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    3.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    4.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -1.4040    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7934   -0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    3.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    4.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    4.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8504   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184   -4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8504   -4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -5.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5368   -1.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034   -1.3532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -0.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090   -0.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654   -1.3532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908    0.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196    0.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    3.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    2.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    1.5107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    2.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    4.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    4.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    4.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    3.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814   -3.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874   -3.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814   -5.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874   -5.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 24  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 25  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 25 26  3  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
708

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABAAAAHwQIAAAACAjF0AyxAYMAAArKGCFSEHhCAAAgCBAIiBkIAIgIIDKgkRCEIAAghgCoiAcciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[3-(4-fluorophenyl)sulfonyl-1-pyrrolidinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(4-fluorophenyl)sulfonylpyrrolidino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20FN3O3S/c1-2-3-10-18(20-21-18)11-8-17(23)22-12-9-16(13-22)26(24,25)15-6-4-14(19)5-7-15/h1,4-7,16H,3,8-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZHTLQKKMGAHLBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
377.12094084

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
377.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCC(C2)S(=O)(=O)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCC(C2)S(=O)(=O)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
87.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.12094084

> <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>
9  1  3
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$
