98118
 OpenBabel05082101102D

 49 49  0  0  1  0  0  0  0  0999 V2000
    2.5369   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6832    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4432    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 41  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  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
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
98118

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
365

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAACAAADUzBmAYyyIIABgCoAjTzTACCAAAkAgAIiAEwbMgIJjqAtZmAcYBmwAEI6ceYyPCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[(7-hydroxy-3,7-dimethyl-octylidene)amino]benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(7-hydroxy-3,7-dimethyloctylidene)amino]benzoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]benzoate

>  <PUBCHEM_IUPAC_NAME>
methyl 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]benzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[(3,7-dimethyl-7-oxidanyl-octylidene)amino]benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(7-hydroxy-3,7-dimethyl-octylidene)amino]benzoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27NO3/c1-14(8-7-12-18(2,3)21)11-13-19-16-10-6-5-9-15(16)17(20)22-4/h5-6,9-10,13-14,21H,7-8,11-12H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BFBPISPWJZMWJN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
305.199094

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H27NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
305.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)O)CC=NC1=CC=CC=C1C(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(C)(C)O)CC=NC1=CC=CC=C1C(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
58.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.199094

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
7  11  3

$$$$
