37393
  -OEChem-04252423082D

 63 65  0     1  0  0  0  0  0999 V2000
    9.0304    2.2122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    5.2846    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    1.8754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    3.6036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -2.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942   -0.2846    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1263   -3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -3.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -4.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3782    3.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702    2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583   -5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    4.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1783    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497   -1.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0482   -2.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8708   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4723   -0.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -3.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142   -3.8672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3908   -1.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938   -1.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6029   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -2.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2568   -2.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    0.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817   -4.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802   -5.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1229   -1.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3258   -1.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377    4.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    0.8825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5483   -5.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   -5.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1683   -4.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2804   -2.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1273   -2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9004   -1.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7164    4.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 31  1  0  0  0  0
  3 33  1  0  0  0  0
  4 33  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 54  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 22  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 30  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 52  1  0  0  0  0
 24 25  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 33  1  0  0  0  0
 26 31  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 32  2  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 32  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37393

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IYAGAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHwIACAAADBbhmDYyAMMAAgCAAiBCAAACAAAgBQAIiAAICogINiKBkxCEcAAmwAGImAeQwPAOxAACIACRAACIAARAASIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthrenyl]-1-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol

> <PUBCHEM_IUPAC_NAME>
3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1,3-bis(chloranyl)-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FOHHNHSLJDZUGQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
499.1656545

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30Cl2F3NO

> <PUBCHEM_MOLECULAR_WEIGHT>
500.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
23.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.1656545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  8
13  18  8
16  17  8
16  23  8
17  19  8
17  24  8
18  20  8
19  20  8
19  26  8
20  28  8
23  27  8
24  25  8
25  27  8
26  31  8
28  32  8
31  32  8
10  6  3

$$$$