11626560
  -OEChem-05251306242D

 52 55  0     1  0  0  0  0  0999 V2000
    6.8671    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -2.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673   -2.6716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837   -3.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782   -2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660   -3.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9850   -1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795   -1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1605   -3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9146   -2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056   -3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3261   -3.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0282   -1.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3834   -1.8171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6088   -3.9615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3369   -4.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5367   -1.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8086   -1.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1173   -4.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7621   -3.7351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1839   -2.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435   -1.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -4.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  1  0  0  0  0
 22  4  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  2  0  0  0  0
  8 20  2  0  0  0  0
  8 23  1  0  0  0  0
  9 23  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 49  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11626560

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAGAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAAB8AAAHwIYAAAADD7hmi4/tpLIFACiAjJnZASSjCkx5SAY2KAvTpiOJuLF89uHvCjk2BPY6Cew0KIOgAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-5-[1-(4-piperidyl)pyrazol-4-yl]pyridin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-4-pyrazolyl]-2-pyridinamine

> <PUBCHEM_IUPAC_NAME>
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(1R)-1-[2,6-bis(chloranyl)-3-fluoranyl-phenyl]ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-5-[1-(4-piperidyl)pyrazol-4-yl]-2-pyridyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KTEIFNKAUNYNJU-GFCCVEGCSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
449.118544

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22Cl2FN5O

> <PUBCHEM_MOLECULAR_WEIGHT>
450.336683

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.118544

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
16  17  8
18  19  8
18  20  8
19  21  8
21  23  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
22  4  5
5  15  8
5  7  8
7  17  8
8  20  8
8  23  8

$$$$