68117674
  -OEChem-05052416402D

 57 58  0     0  0  0  0  0  0999 V2000
    1.4030    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    9.1569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   11.1569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    9.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    9.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   10.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661   10.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    8.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   12.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    9.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220    9.0743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3782    9.0743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767    9.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220   11.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   10.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767   10.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3782   11.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121    7.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107    8.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   12.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   12.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801   12.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    8.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    7.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    1.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 28  1  0  0  0  0
  2 27  1  0  0  0  0
  2 57  1  0  0  0  0
  3 27  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 21  2  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 16 20  2  0  0  0  0
 16 46  1  0  0  0  0
 17 22  2  3  0  0  0
 17 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68117674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgAACAAADAzBngY+jpMIFgCoAzT3TACCiCA1IiAI2CE+bNgMZvrEtZuUcahmwBHI+ceY2QMeIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-4-methyl-piperazine;6-[2-(4-methoxyphenyl)vinyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-4-methylpiperazine;6-[2-(4-methoxyphenyl)ethenyl]-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-4-methylpiperazine;6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-ethyl-4-methylpiperazine;6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-4-methyl-piperazine;6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-4-methyl-piperazine;6-[2-(4-methoxyphenyl)vinyl]nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13NO3.C7H16N2/c1-19-14-8-3-11(4-9-14)2-6-13-7-5-12(10-16-13)15(17)18;1-3-9-6-4-8(2)5-7-9/h2-10H,1H3,(H,17,18);3-7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OFYQKMURAZSAAK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
383.22089180

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
383.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)C.COC1=CC=C(C=C1)C=CC2=NC=C(C=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)C.COC1=CC=C(C=C1)C=CC2=NC=C(C=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
65.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.22089180

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  19  8
16  20  8
17  22  1
18  19  8
18  20  8
21  23  8
23  25  8
24  25  8
24  26  8
6  21  8
6  26  8

$$$$