11212172
  -OEChem-05042410162D

 38 40  0     0  0  0  0  0  0999 V2000
    7.3423   -3.6819    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6350   -2.6058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5256    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.1596    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.8916    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    3.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    3.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -1.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -2.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6565   -2.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072   -1.8682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -2.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069    2.1911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1747   -0.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813   -3.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -0.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136    1.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813    3.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 27  1  0  0  0  0
  6 38  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 26  2  0  0  0  0
 19 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11212172

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwIICAAADArBnjQwyPIIAgCqAyTyTACSBAAhhwAY2CA4ZtgIJKLB09GEtAhgiADI2YcQgMAORAAAQACDAACIAACAAQYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-3-indazolyl]-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[1-(2,4-dichlorobenzyl)-6-(trifluoromethyl)indazol-3-yl]acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H11Cl2F3N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-8H,9H2,(H,26,27)/b6-5+

> <PUBCHEM_IUPAC_INCHIKEY>
KYYQMVUKYQCSQY-AATRIKPKSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
414.0149675

> <PUBCHEM_MOLECULAR_FORMULA>
C18H11Cl2F3N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
415.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1C(F)(F)F)N(N=C2C=CC(=O)O)CC3=C(C=C(C=C3)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1C(F)(F)F)N(N=C2/C=C/C(=O)O)CC3=C(C=C(C=C3)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.0149675

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
10  11  8
10  14  8
11  13  8
11  16  8
14  15  8
15  18  8
16  18  8
17  21  8
17  22  8
21  23  8
22  24  8
23  25  8
24  25  8
8  10  8
8  9  8
9  13  8

$$$$