134813646
  -OEChem-09272320542D

 56 59  0     0  0  0  0  0  0999 V2000
    3.7320    0.0670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.9330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    7.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    5.7010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -7.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -7.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -8.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -7.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 20  2  0  0  0  0
  4 36  1  0  0  0  0
  5 36  1  0  0  0  0
  6 36  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8 34  1  0  0  0  0
  8 36  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 46  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 20  1  0  0  0  0
 12 25  1  0  0  0  0
 12 47  1  0  0  0  0
 13 28  1  0  0  0  0
 13 35  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 52  1  0  0  0  0
 31 35  1  0  0  0  0
 31 53  1  0  0  0  0
 32 34  2  0  0  0  0
 32 54  1  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
 35 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134813646

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
720

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBGAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAAB8AAAHwYQAAAACC7BkjQ99pPIFACkADZnZACCiCkxN2kJ2KA+f5iMZuPF+5vWOCju0BvI6CfQQAAAAQAAAQAACAACAAACAAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridyl]-4-piperidyl]-3-(3-pyridyl)thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]-4-piperidinyl]-3-(3-pyridinyl)thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]pyridin-2-yl]piperidin-4-yl]-3-pyridin-3-ylthiourea

> <PUBCHEM_IUPAC_NAME>
1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]pyridin-2-yl]piperidin-4-yl]-3-pyridin-3-ylthiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-[3-chloranyl-4-[2-chloranyl-4-(trifluoromethyloxy)phenoxy]pyridin-2-yl]piperidin-4-yl]-3-pyridin-3-yl-thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridyl]-4-piperidyl]-3-(3-pyridyl)thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20Cl2F3N5O2S/c24-17-12-16(35-23(26,27)28)3-4-18(17)34-19-5-9-30-21(20(19)25)33-10-6-14(7-11-33)31-22(36)32-15-2-1-8-29-13-15/h1-5,8-9,12-14H,6-7,10-11H2,(H2,31,32,36)

> <PUBCHEM_IUPAC_INCHIKEY>
PIEQDBPBBQPLPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
557.0666859

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20Cl2F3N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
558.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1NC(=S)NC2=CN=CC=C2)C3=NC=CC(=C3Cl)OC4=C(C=C(C=C4)OC(F)(F)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1NC(=S)NC2=CN=CC=C2)C3=NC=CC(=C3Cl)OC4=C(C=C(C=C4)OC(F)(F)F)Cl

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
557.0666859

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
11  19  8
11  23  8
13  28  8
13  35  8
19  21  8
21  22  8
22  24  8
23  24  8
25  27  8
25  28  8
26  29  8
26  30  8
27  31  8
29  32  8
30  33  8
31  35  8
32  34  8
33  34  8

$$$$