5284451
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 44 45  0     1  0  0  0  0  0999 V2000
   -0.0164    1.3548    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532   -4.7583   -1.4047 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -6.6458   -2.5861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -4.7057   -1.4440 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -4.9817   -2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -6.4218   -1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -4.2770   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -2.7702   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -5.0031   -2.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468   -7.9322   -2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646   -6.5654   -4.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -2.0964    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -2.0638   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -5.5577   -3.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   -0.7152    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -0.6825   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619   -5.7956   -3.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -4.9216   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -5.4695   -3.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    2.0208    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -4.8112   -3.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724   -4.2926   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -7.1109   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249   -6.5924   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -4.6550    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598   -4.6308    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -8.7404   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847   -8.0727   -2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -5.5774   -4.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -6.7349   -4.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -7.3241   -4.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -7.9378   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -2.6504    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -2.5924   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -5.7990   -3.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -0.1893    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -0.1312   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   -6.2250   -4.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -4.6668   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -5.6424   -3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    1.7308    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    1.7403   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    3.0993    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 33  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  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

$$$$