7946312
  -OEChem-04252421172D

 52 55  0     0  0  0  0  0  0999 V2000
    3.8000   -3.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8552    2.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8783    0.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4260   -0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6660   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0066    1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232    2.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950    2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8436    3.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7385    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7038    4.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214   -2.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -2.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411   -2.3367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429   -1.6469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429   -0.8175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411   -0.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    1.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    0.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226    2.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    3.4422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6248    4.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2343    3.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0547    0.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2718    1.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4223    1.8857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0200    3.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2371    4.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876    4.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 44  1  0  0  0  0
  2 18  2  0  0  0  0
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  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  7  9  1  0  0  0  0
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  9 35  1  0  0  0  0
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 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
7946312

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAACAAADAyhngIyzvIIFgCoAyTyTACCiCAlIiAImCE27NgNJvLEtZuGeSrkwBHK+Qe8yPCOoAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E)-4-[(4-ethoxy-3-methoxy-phenyl)methylene]-2,3-dihydro-1H-acridine-9-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,3-dihydro-1<I>H</I>-acridine-9-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E)-4-[(4-ethoxy-3-methoxy-phenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E)-4-(4-ethoxy-3-methoxy-benzylidene)-2,3-dihydro-1H-acridine-9-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23NO4/c1-3-29-20-12-11-15(14-21(20)28-2)13-16-7-6-9-18-22(24(26)27)17-8-4-5-10-19(17)25-23(16)18/h4-5,8,10-14H,3,6-7,9H2,1-2H3,(H,26,27)/b16-13+

> <PUBCHEM_IUPAC_INCHIKEY>
MWNLUHNKCBMKKU-DTQAZKPQSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
389.16270821

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
389.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C(C=C1)C=C2CCCC3=C(C4=CC=CC=C4N=C23)C(=O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C(C=C1)/C=C/2\CCCC3=C(C4=CC=CC=C4N=C23)C(=O)O)OC

> <PUBCHEM_CACTVS_TPSA>
68.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.16270821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
12  13  8
13  14  8
13  17  8
14  19  8
16  22  8
16  23  8
17  20  8
19  21  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
5  11  8
5  14  8
8  11  8
8  12  8

$$$$