15945005
  -OEChem-05122403282D

 49 51  0     0  0  0  0  0  0999 V2000
   10.3020    4.6432    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    6.1588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152    8.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4359    4.1432    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1680    5.1432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8020    5.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8020    3.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396    6.9679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    5.2078    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0609    5.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342    6.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    7.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9219    7.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207    8.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518    6.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    5.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    3.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    5.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    3.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    4.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    6.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8914    6.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022    8.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189    7.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3526    7.2264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4359    8.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916    9.2864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    8.9622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    6.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446    3.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    5.6737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    3.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 18  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 20 39  1  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 22 27  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
15945005

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQAQAAADAjhmwYz0IcIFACkAiZiZACC0CkhAqgJiCAoZJiKKKLAmZGHIAhogALYyCcQgAAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-phenyl-3-(p-tolyl)-1,2,4-thiadiazol-2-ium-5-yl]morpholine;perchlorate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine;perchlorate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine;perchlorate

> <PUBCHEM_IUPAC_NAME>
4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine;perchlorate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl]morpholine;perchlorate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-phenyl-3-(p-tolyl)-1,2,4-thiadiazol-2-ium-5-yl]morpholine;perchlorate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N3OS.ClHO4/c1-15-7-9-16(10-8-15)18-20-19(21-11-13-23-14-12-21)24-22(18)17-5-3-2-4-6-17;2-1(3,4)5/h2-10H,11-14H2,1H3;(H,2,3,4,5)/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
CTSJBTMUPNNKAO-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
437.0812196

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20ClN3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
437.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=[N+](SC(=N2)N3CCOCC3)C4=CC=CC=C4.[O-]Cl(=O)(=O)=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=[N+](SC(=N2)N3CCOCC3)C4=CC=CC=C4.[O-]Cl(=O)(=O)=O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.0812196

> <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>
0

> <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  15  8
10  16  8
17  19  8
17  20  8
18  21  8
18  22  8
19  24  8
2  15  8
2  9  8
20  25  8
21  26  8
22  27  8
23  24  8
23  25  8
26  29  8
27  29  8
9  16  8

$$$$