192723
  -OEChem-04262419422D

 33 34  0     0  0  0  0  0  0999 V2000
    4.5981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2708    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
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    1.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    1.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -1.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -1.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    0.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
192723

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
224

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAQAAAADATBmAYyBoLABACAAiBCAACCCAAgIAAAiIAOjIgNJyKEsRuEMCpn0BWKqAew8L4OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline

> <PUBCHEM_IUPAC_CAS_NAME>
6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline

> <PUBCHEM_IUPAC_NAME>
6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17NO3/c1-14-10-6-8-4-5-13-7-9(8)11(15-2)12(10)16-3/h6,13H,4-5,7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GOBKARNYNSWQFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
223.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
223.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=C2CNCCC2=C1)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=C2CNCCC2=C1)OC)OC

> <PUBCHEM_CACTVS_TPSA>
39.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  12  8
11  13  8
12  13  8
5  11  8
5  6  8
6  10  8

$$$$