3585
  -OEChem-10101305022D

 64 67  0     1  0  0  0  0  0999 V2000
    4.7320   -3.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    3.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.5311    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2320    4.5311    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    5.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0311    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3660    3.0311    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5000    4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320    5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.9485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -3.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4441    2.9485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8426    3.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -5.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -5.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7646    5.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9675    5.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -5.1137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -4.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2880    5.1137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894    4.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2690    5.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420    5.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -5.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951    5.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    3.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8520    4.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -5.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -5.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    5.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9860    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 55  1  0  0  0  0
  4 12  1  0  0  0  0
  4 56  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 20  1  0  0  0  0
 12 19  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 54  1  0  0  0  0
 17 48  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 27  1  0  0  0  0
 21 57  1  0  0  0  0
 22 28  1  0  0  0  0
 22 58  1  0  0  0  0
 23 29  2  0  0  0  0
 23 59  1  0  0  0  0
 24 30  2  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
M  CHG  2   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
3585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHgAACAAADAThmAYyCIMABgCAAiBCAAACAAAgAAAIiAAICIgaJiKAsRmHcAAkwAGcuAeQwPAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[4-(2-hydroxy-4,4-dimethyl-morpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethyl-morpholin-4-ium-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[4-(2-hydroxy-4,4-dimethyl-2-morpholin-4-iumyl)phenyl]phenyl]-4,4-dimethyl-2-morpholin-4-iumol

> <PUBCHEM_IUPAC_NAME>
2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[4-(4,4-dimethyl-2-oxidanyl-morpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethyl-morpholin-4-ium-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[4-(2-hydroxy-4,4-dimethyl-morpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethyl-morpholin-4-ium-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2

> <PUBCHEM_IUPAC_INCHIKEY>
JIWUESGGKYLPPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
414.251858

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34N2O4+2

> <PUBCHEM_MOLECULAR_WEIGHT>
414.53776

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.251858

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  22  8
19  24  8
20  21  8
20  23  8
21  27  8
22  28  8
23  29  8
24  30  8
25  28  8
25  30  8
26  27  8
26  29  8
11  3  3
12  4  3

$$$$