14536527
  -OEChem-04252420512D

 68 69  0     1  0  0  0  0  0999 V2000
    3.2018    0.6546    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    3.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   10.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1001   10.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    9.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340   11.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.6546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    2.1821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.6546    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3358    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    5.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    6.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    2.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639    2.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3319    2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020   10.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680   10.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   10.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340   10.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    4.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    3.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    4.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    4.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    5.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    5.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    5.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    5.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    3.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    3.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    6.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    7.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    6.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    6.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    6.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    1.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606    3.1619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636    3.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0239    1.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8700    1.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6398    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020   11.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680    9.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   10.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   10.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 29  2  0  0  0  0
  3 34  1  0  0  0  0
  3 67  1  0  0  0  0
  4 35  1  0  0  0  0
  4 68  1  0  0  0  0
  5 34  2  0  0  0  0
  6 35  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 59  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  2  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 23  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 24  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 18 25  2  0  0  0  0
 19 22  2  0  0  0  0
 19 46  1  0  0  0  0
 20 27  1  0  0  0  0
 20 47  1  0  0  0  0
 21 26  2  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 29  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 28  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  2  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 65  1  0  0  0  0
 33 35  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14536527

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgQQCAAADCjB2AQyyYPAAgiIAiXSWACCAAAlChAIiJ0IZMgIZHLglZGUMQhglgDo2YcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-[2-(diethylamino)-1-methyl-ethyl]-N-ethyl-phenothiazine-2-carboxamide;fumaric acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioic acid;10-[1-(diethylamino)propan-2-yl]-N-ethyl-2-phenothiazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enedioic acid;10-[1-(diethylamino)propan-2-yl]-<I>N</I>-ethylphenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioic acid;10-[1-(diethylamino)propan-2-yl]-N-ethylphenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioic acid;10-[1-(diethylamino)propan-2-yl]-N-ethyl-phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-[2-(diethylamino)-1-methyl-ethyl]-N-ethyl-phenothiazine-2-carboxamide;fumaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29N3OS.C4H4O4/c1-5-23-22(26)17-12-13-21-19(14-17)25(16(4)15-24(6-2)7-3)18-10-8-9-11-20(18)27-21;5-3(6)1-2-4(7)8/h8-14,16H,5-7,15H2,1-4H3,(H,23,26);1-2H,(H,5,6)(H,7,8)/b;2-1+

> <PUBCHEM_IUPAC_INCHIKEY>
XHKDLLDZNAXRDN-WLHGVMLRSA-N

> <PUBCHEM_EXACT_MASS>
499.21409234

> <PUBCHEM_MOLECULAR_FORMULA>
C26H33N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
499.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(CC)CC.C(=CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(CC)CC.C(=C/C(=O)O)\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.21409234

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  14  3
12  17  8
12  19  8
13  18  8
13  20  8
17  21  8
18  25  8
19  22  8
20  27  8
21  26  8
22  26  8
25  28  8
27  28  8

$$$$