2184937
  -OEChem-06191314392D

 40 41  0     0  0  0  0  0  0999 V2000
    4.5981   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  3  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2184937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADAyBmAIyxoLABADIGiVSUAiCCAAlIgAIiAEG7MgNJzLEtZuEMSpl1BXK6Ye6/B7OIAABSAAAQABAAAKQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-ethynylphenyl)-3,4,5-trimethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-ethynylphenyl)-3,4,5-trimethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-(3-ethynylphenyl)-3,4,5-trimethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-ethynylphenyl)-3,4,5-trimethoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-ethynylphenyl)-3,4,5-trimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO4/c1-5-12-7-6-8-14(9-12)19-18(20)13-10-15(21-2)17(23-4)16(11-13)22-3/h1,6-11H,2-4H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
XPXOEZSXLFGNFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
311.115758

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
311.33188

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=CC(=C2)C#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=CC(=C2)C#C

> <PUBCHEM_CACTVS_TPSA>
56.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.115758

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
6  10  8
6  11  8
7  8  8
7  9  8
8  10  8
9  11  8

$$$$