70631506
  -OEChem-05122420522D

 61 62  0     1  0  0  0  0  0999 V2000
    3.1350    6.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637   11.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938   10.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    9.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278   12.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436    2.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    4.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640    1.0433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    3.5732    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8834    2.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154    2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4755    2.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    5.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    5.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   11.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   10.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   10.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278   11.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289    3.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    2.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646    1.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    1.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    0.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193    3.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223    3.0327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882    0.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9852    0.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0848    1.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6943    2.6234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    5.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101    5.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    6.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    6.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0080    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8575    0.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6404    1.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    7.6448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    6.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.6448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   11.7782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   10.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   10.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307   10.9682    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 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 29  1  0  0  0  0
  3 60  1  0  0  0  0
  4 30  1  0  0  0  0
  4 61  1  0  0  0  0
  5 29  2  0  0  0  0
  6 30  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 42  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  2  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70631506

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACxAAAAHgAQCAAADCzBmAYyDoPABgCIAiDSCACCCAAgIAAIiIAOjMgNZiKEsRuUMCpk0BGKuYew0LMOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,6-dimethoxy-1-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline;fumaric acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioic acid;5,6-dimethoxy-1-[(4-methyl-1-piperazinyl)methyl]-1,2,3,4-tetrahydroisoquinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enedioic acid;5,6-dimethoxy-1-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

> <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioic acid;5,6-dimethoxy-1-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioic acid;5,6-dimethoxy-1-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,6-dimethoxy-1-[(4-methylpiperazino)methyl]-1,2,3,4-tetrahydroisoquinoline;fumaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H27N3O2.C4H4O4/c1-19-8-10-20(11-9-19)12-15-13-4-5-16(21-2)17(22-3)14(13)6-7-18-15;5-3(6)1-2-4(7)8/h4-5,15,18H,6-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

> <PUBCHEM_IUPAC_INCHIKEY>
GVJVANJXHMEGHR-WLHGVMLRSA-N

> <PUBCHEM_EXACT_MASS>
421.22128572

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
421.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)CC2C3=C(CCN2)C(=C(C=C3)OC)OC.C(=CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)CC2C3=C(CCN2)C(=C(C=C3)OC)OC.C(=C/C(=O)O)\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.22128572

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  11  3
14  17  8
14  20  8
17  21  8
20  24  8
21  23  8
23  24  8

$$$$