5284451
  -OEChem-10101305032D

 56 56  0     1  0  0  0  0  0999 V2000
    7.4040    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.5369    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.8681    5.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    7.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7375    4.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5346    4.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4006    6.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6036    6.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    4.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0441    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711    5.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4241    6.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    6.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    8.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    8.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    9.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.9585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 29  1  0  0  0  0
  2 55  1  0  0  0  0
  3 28  1  0  0  0  0
  3 56  1  0  0  0  0
  4 29  2  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 41  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  2  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAACAAADATBmgY/vpMIFgCoAjL3bACCiCkxIiAJ2CA+bNiMZuLEuZuUMChswBPI+aeQ0AIOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
maleic acid;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(2-pyridyl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-butenedioic acid;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(2-pyridinyl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME>
(Z)-but-2-enedioic acid;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-but-2-enedioic acid;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-yl-ethane-1,2-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl-[2-[p-anisyl(2-pyridyl)amino]ethyl]amine;maleic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23N3O.C4H4O4/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15;5-3(6)1-2-4(7)8/h4-11H,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <PUBCHEM_IUPAC_INCHIKEY>
JXYWFNAQESKDNC-BTJKTKAUSA-N

> <PUBCHEM_EXACT_MASS>
401.195071

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
401.45618

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2.C(=C\C(=O)O)\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.195071

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
12  17  8
13  18  8
16  19  8
17  20  8
18  22  8
19  21  8
20  21  8
22  24  8
23  24  8
8  13  8
8  23  8

$$$$