6918388
  -OEChem-05082420592D

 47 50  0     1  0  0  0  0  0999 V2000
   14.1923   -1.7673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5321    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    2.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    2.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0573   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 34  1  0  0  0  0
  4 19  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  6  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918388

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAAAAAAAAAAAA8aIEAAAAAAACR0AAAHwAQAAAADBThmg48hpLIFACgAjBnRACCiCAxICAI2KAuTJgOJuLE8ZuHOCjk0BHY6AeQwOAOgAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R)-chroman-2-yl]-N-[[5-(4-fluorophenyl)-3-pyridyl]methyl]methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-yl]-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2<I>R</I>)-3,4-dihydro-2<I>H</I>-chromen-2-yl]-<I>N</I>-[[5-(4-fluorophenyl)pyridin-3-yl]methyl]methanamine

> <PUBCHEM_IUPAC_NAME>
1-[(2R)-3,4-dihydro-2H-chromen-2-yl]-N-[[5-(4-fluorophenyl)pyridin-3-yl]methyl]methanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R)-3,4-dihydro-2H-chromen-2-yl]-N-[[5-(4-fluorophenyl)pyridin-3-yl]methyl]methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-chroman-2-yl]methyl-[[5-(4-fluorophenyl)-3-pyridyl]methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/t21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HKFMQJUJWSFOLY-OAQYLSRUSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
348.16379146

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21FN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=CC=CC=C2OC1CNCC3=CC(=CN=C3)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=CC=CC=C2O[C@H]1CNCC3=CC(=CN=C3)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
34.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.16379146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  15  8
13  16  8
14  17  8
14  19  8
15  16  8
17  18  8
18  21  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
4  19  8
4  21  8
5  8  6
9  10  8
9  12  8

$$$$