20250610
  -OEChem-05092413402D

 75 77  0     0  0  0  0  0  0999 V2000
    9.7942   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -3.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -5.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -5.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    5.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    4.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    6.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    6.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470   -3.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470   -6.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9960   -3.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9960   -5.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 23  2  0  0  0  0
  3 19  1  0  0  0  0
  3 27  1  0  0  0  0
  3 66  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  8  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  9  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 10  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 11  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 12  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 13  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 14  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 15  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 16  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 17  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 18  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 28  1  0  0  0  0
 25 67  1  0  0  0  0
 26 29  1  0  0  0  0
 26 68  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 32  1  0  0  0  0
 30 71  1  0  0  0  0
 31 33  2  0  0  0  0
 31 72  1  0  0  0  0
 32 34  2  0  0  0  0
 32 73  1  0  0  0  0
 33 34  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20250610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAyBmAAywILAAACIAqRSQACCAAAlAgAIiAGAZMgIIDLAlbGEIQhgkADIyccZicCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-anilino-3-pentadecyl-naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-anilino-3-pentadecylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-anilino-3-pentadecylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-anilino-3-pentadecylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-pentadecyl-3-phenylazanyl-naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-anilino-3-pentadecyl-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24-28-29(32-25-20-15-14-16-21-25)31(34)27-23-19-18-22-26(27)30(28)33/h14-16,18-23,32H,2-13,17,24H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XCSGEQWLWLDVRF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
10.2

> <PUBCHEM_EXACT_MASS>
459.313729551

> <PUBCHEM_MOLECULAR_FORMULA>
C31H41NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
459.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2C1=O)NC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2C1=O)NC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.313729551

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
21  22  8
21  25  8
22  26  8
25  28  8
26  29  8
27  30  8
27  31  8
28  29  8
30  32  8
31  33  8
32  34  8
33  34  8

$$$$