70677119
  -OEChem-05112409192D

 47 47  0     1  0  0  0  0  0999 V2000
    6.6849    9.1554    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849   10.1554    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    9.1554    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4539    5.6268    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    4.2607    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4539    3.8947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    1.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    3.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    6.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6860    4.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    6.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    0.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    3.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    5.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    2.1554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4118    1.5677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0298    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189    6.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189    7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849    8.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510    7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510    6.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849    9.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9539    4.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    5.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    2.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    1.3155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    2.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    3.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    5.2380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    4.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    4.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820    7.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849    5.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0879    7.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0879    6.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2229    5.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
 16  7  1  6  0  0  0
  7 39  1  0  0  0  0
  8 19  2  0  0  0  0
  9 21  2  0  0  0  0
 10 30  1  0  0  0  0
 10 47  1  0  0  0  0
 11 30  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 37  1  0  0  0  0
 15 13  1  1  0  0  0
 13 19  1  0  0  0  0
 13 38  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70677119

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OcAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHwAQCAAADDzhmBYwCILAAgCIAiHSGACCAAAkAAAIiIGIBMgKcDKA1TGUYQhilgCYiYcYiECOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[(3S,4S)-4-hydroxy-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[[(3<I>S</I>,4<I>S</I>)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-oxidanylidene-2-[[(3S,4S)-4-oxidanylpyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-keto-ethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16F3N3O3.C2HF3O2/c15-14(16,17)9-3-1-2-8(4-9)13(23)19-7-12(22)20-10-5-18-6-11(10)21;3-2(4,5)1(6)7/h1-4,10-11,18,21H,5-7H2,(H,19,23)(H,20,22);(H,6,7)/t10-,11-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
VWQOEWBYMSTMTM-ACMTZBLWSA-N

> <PUBCHEM_EXACT_MASS>
445.10723962

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17F6N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
445.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(CN1)O)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](CN1)O)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.10723962

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  13  5
22  23  8
22  25  8
23  24  8
24  26  8
25  27  8
26  27  8
16  7  6

$$$$