3559
  -OEChem-09131616022D

 49 51  0     0  0  0  0  0  0999 V2000
    6.5981    6.2320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    5.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    5.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    3.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    3.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    5.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 20  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
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3559

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwIACAAADEbBmCwwAIMAAgCIAqBSAAACAAAkBQAIiAEICsgIJjKBlxCEcQAmwAGImYecyOCOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone

> <PUBCHEM_IUPAC_NAME>
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(4-chlorophenyl)-4-hydroxy-piperidino]-1-(4-fluorophenyl)butan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2

> <PUBCHEM_IUPAC_INCHIKEY>
LNEPOXFFQSENCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
375.140135

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23ClFNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
375.864223

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.140135

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
14  17  8
15  18  8
17  20  8
18  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

> <ALATIS_Standard_InChI>
InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	13
2	C	16
3	C	22
4	C	23
5	C	14
6	C	15
7	C	17
8	C	18
9	C	24
10	C	25
11	C	7
12	C	8
13	C	11
14	C	9
15	C	10
16	C	21
17	C	12
18	C	20
19	C	26
20	C	19
21	C	6
22	Cl	1
23	F	2
24	N	5
25	O	4
26	O	3
27	H	37
28	H	38
29	H	42
30	H	43
31	H	46
32	H	47
33	H	40
34	H	41
35	H	44
36	H	45
37	H	48
38	H	49
39	H	29
40	H	30
41	H	27
42	H	28
43	H	35
44	H	36
45	H	31
46	H	32
47	H	33
48	H	34
49	H	39


> <ALATIS_Mixture_Map>

$$$$
