106740
 OpenBabel05082101102D

 54 55  0  0  1  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 C   0  0  3  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
    7.7331    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7500    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   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    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
    9.4651   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.1160    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   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -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
   12.9292   -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
   12.9292    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -0.4400    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
   13.4662   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5492    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3092    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 47  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 24  2  0  0  0  0
  4 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106740

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
495

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAACAAADUzBmAYyyIIABgCoAjTzTACCAAAkAgAIiAEwbMgIJjqAtZmAcYBmwAEI6ceYyOCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[4-(4-hydroxy-4-methyl-pentyl)cyclohex-3-en-1-yl]methyleneamino]benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-(4-hydroxy-4-methylpentyl)-1-cyclohex-3-enyl]methylideneamino]benzoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]methylideneamino]benzoate

>  <PUBCHEM_IUPAC_NAME>
methyl 2-[[4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]methylideneamino]benzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[4-(4-methyl-4-oxidanyl-pentyl)cyclohex-3-en-1-yl]methylideneamino]benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-(4-hydroxy-4-methyl-pentyl)cyclohex-3-en-1-yl]methyleneamino]benzoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29NO3/c1-21(2,24)14-6-7-16-10-12-17(13-11-16)15-22-19-9-5-4-8-18(19)20(23)25-3/h4-5,8-10,15,17,24H,6-7,11-14H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HNLBOCGUTPSUHX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
343.214744

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H29NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
343.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CCCC1=CCC(CC1)C=NC2=CC=CC=C2C(=O)OC)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CCCC1=CCC(CC1)C=NC2=CC=CC=C2C(=O)OC)O

>  <PUBCHEM_CACTVS_TPSA>
58.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.214744

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
5  15  3

$$$$
