66899839
  -OEChem-04242416082D

 48 49  0     0  0  0  0  0  0999 V2000
    8.0622   -1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    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
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    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
    5.4641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 36  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
66899839

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAUAAAADAzBmA4yzoLQRACJAiTSSwCCCAAlIgAoiIEObMoMJjrEtZuGOajm0BHI6cf6yDCOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-[3-fluoro-4-(pentylamino)phenoxy]-2-nitro-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[3-fluoro-4-(pentylamino)phenoxy]-2-nitrobenzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-[3-fluoro-4-(pentylamino)phenoxy]-2-nitrobenzoate

> <PUBCHEM_IUPAC_NAME>
methyl 5-[3-fluoro-4-(pentylamino)phenoxy]-2-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 5-[3-fluoranyl-4-(pentylamino)phenoxy]-2-nitro-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[4-(amylamino)-3-fluoro-phenoxy]-2-nitro-benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21FN2O5/c1-3-4-5-10-21-17-8-6-14(12-16(17)20)27-13-7-9-18(22(24)25)15(11-13)19(23)26-2/h6-9,11-12,21H,3-5,10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PGTMXZBRXKAKRM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.1

> <PUBCHEM_EXACT_MASS>
376.14344994

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21FN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCNC1=C(C=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OC)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCNC1=C(C=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OC)F

> <PUBCHEM_CACTVS_TPSA>
93.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.14344994

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  16  8
15  18  8
16  19  8
17  18  8
17  19  8
20  22  8
20  24  8
21  22  8
21  23  8
23  25  8
24  25  8

$$$$