129051174
  -OEChem-06202408572D

 49 50  0     0  0  0  0  0  0999 V2000
    2.0000   -0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 46  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwAQAAAADEzBkAwyyIPABACIACVSWACCAAAhAgAIiAAIZMgIYCLAkZGcIAhglgDIyIcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl 4-[2,6-difluoro-4-(prop-2-enoylamino)phenyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2,6-difluoro-4-(1-oxoprop-2-enylamino)phenyl]-1-piperazinecarboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl 4-[2,6-difluoro-4-(prop-2-enoylamino)phenyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
tert-butyl 4-[2,6-difluoro-4-(prop-2-enoylamino)phenyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl 4-[2,6-bis(fluoranyl)-4-(prop-2-enoylamino)phenyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-acrylamido-2,6-difluoro-phenyl)piperazine-1-carboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23F2N3O3/c1-5-15(24)21-12-10-13(19)16(14(20)11-12)22-6-8-23(9-7-22)17(25)26-18(2,3)4/h5,10-11H,1,6-9H2,2-4H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
HACHJCZETQIIOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
367.17074793

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23F2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2F)NC(=O)C=C)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2F)NC(=O)C=C)F

> <PUBCHEM_CACTVS_TPSA>
61.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.17074793

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  16  8
13  17  8
16  21  8
17  22  8
21  23  8
22  23  8

$$$$
