9865843
 Wcorina  10100417273D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 57 60  0     1  0  0  0  0  0999 V2000
   10.8219   -6.5620   13.4792 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635   -1.8503    5.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -0.4282    0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -2.2412    5.9281 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -0.5412    1.3451 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4989   -2.0575    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -0.1704    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -2.3927    2.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -0.1423   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -0.7498    2.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161   -1.7732    3.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -0.2159    2.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -2.2679    4.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113   -1.7374    4.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678   -0.7026    4.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    0.4446    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981   -0.3068   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -2.3113    5.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320   -2.9481    7.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274   -3.0211    7.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030   -3.4730    8.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1529   -4.1442    9.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8821   -3.6149    8.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598   -4.0663    9.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8591   -4.7839   10.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330   -5.3137   11.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2511   -4.8628   10.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943   -5.9084   12.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9039   -5.4593   11.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783   -5.9794   12.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -0.0255    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -2.3697    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -2.5703    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.5602    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    0.9150    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243   -2.0100    3.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -3.4749    3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.7111   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    0.9230   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    0.5882    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -3.0720    5.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.2818    4.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    1.4863    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062    0.2796    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    0.2156    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -1.0141   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8455    0.7074   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -2.5402    6.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7921   -2.6121    6.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -3.4128    8.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0544   -5.2582   11.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2328   -6.3191   13.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9821   -5.5209   11.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 18  2  0  0  0  0
  3  9  1  0  0  0  0
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  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
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  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
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 22 25  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9865843

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBUAAAHwAQAAAADQjBmAwywIPAAACIAiVSUACCAAAlAgAIiAEIZMgIIDLAlZGEIQhglADIyYcYiMCOyAAAQAAQAACQAASAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[(dimethylamino)methyl]tetralin-6-yl]-4-(4-fluorophenyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[(dimethylamino)methyl]tetralin-6-yl]-4-(4-fluorophenyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27FN2O/c1-29(2)17-18-3-4-23-16-25(14-11-22(23)15-18)28-26(30)21-7-5-19(6-8-21)20-9-12-24(27)13-10-20/h5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
GXAQELJVODWLDD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
402.210742

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27FN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
402.503783

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC1CCC2=C(C1)C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC1CCC2=C(C1)C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.210742

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  11  8
10  12  8
11  13  8
12  15  8
13  14  8
14  15  8
19  20  8
19  21  8
20  23  8
21  24  8
22  23  8
22  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
5  31  3

$$$$