5281069
 OpenBabel05082101102D

 62 63  0  0  1  0  0  0  0  0999 V2000
    1.6200    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373   10.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   11.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712   12.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    9.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    5.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2133    6.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224    6.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6200    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   10.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   11.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712   11.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   10.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577    5.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    7.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763    6.3356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    7.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957    7.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121    6.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    7.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    4.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    4.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    5.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    5.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    4.6786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985    4.6327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444    5.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   10.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   11.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742   11.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   11.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  3 31  1  0  0  0  0
  3 61  1  0  0  0  0
  4 32  1  0  0  0  0
  4 62  1  0  0  0  0
  5 31  2  0  0  0  0
  6 32  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  6  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  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
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15  2  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  1  0  0  0  0
 19 50  1  0  0  0  0
 20 24  2  0  0  0  0
 20 51  1  0  0  0  0
 21 25  1  0  0  0  0
 21 52  1  0  0  0  0
 22 26  2  0  0  0  0
 22 53  1  0  0  0  0
 23 27  2  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  2  0  0  0  0
 25 56  1  0  0  0  0
 26 28  1  0  0  0  0
 26 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281069

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
495

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgIACAAADG7hmCYyCIMABgCIAiDSCAACAAAgBQAIiAAICsgIJiKBsxiGMAAmwAGIuYeQwOAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine;fumaric acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioic acid;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enedioic acid;(2<I>R</I>)-2-[2-[(1<I>R</I>)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine

>  <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioic acid;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioic acid;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine;fumaric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
PMGQWSIVQFOFOQ-YKVZVUFRSA-N

>  <PUBCHEM_EXACT_MASS>
459.181251

>  <PUBCHEM_MOLECULAR_FORMULA>
C25H30ClNO5

>  <PUBCHEM_MOLECULAR_WEIGHT>
460

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C.C(=CC(=O)O)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C.C(=C/C(=O)O)\C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
87.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.181251

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
16  19  8
16  20  8
17  21  8
17  22  8
19  23  8
15  2  6
20  24  8
21  25  8
22  26  8
23  27  8
24  27  8
25  28  8
26  28  8
8  12  5

$$$$
