4821436
  -OEChem-05052415332D

 44 47  0     0  0  0  0  0  0999 V2000
    2.0000    0.1340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.6708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1279    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6279    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1279    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0202    0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7105    0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1530    2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1530    1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1029    1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1029    2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356    3.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453    2.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  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 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 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4821436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABkAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgYAQAAADArl3iawwbIIFAqkAyRiRHDD8bBhDzhImDw4ZpgKIKLhk5GHIAhggADYyAcQgAAOAAIAgAIAAQAABAEABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]sulfonylmorpholine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-[[(5-chloro-1,3-benzothiazol-2-yl)thio]methyl]phenyl]sulfonylmorpholine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]sulfonylmorpholine

> <PUBCHEM_IUPAC_NAME>
4-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]sulfonylmorpholine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-[(5-chloranyl-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]sulfonylmorpholine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-[[(5-chloro-1,3-benzothiazol-2-yl)thio]methyl]phenyl]sulfonylmorpholine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17ClN2O3S3/c19-14-4-5-17-16(11-14)20-18(26-17)25-12-13-2-1-3-15(10-13)27(22,23)21-6-8-24-9-7-21/h1-5,10-11H,6-9,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
NBHJOTHGJICNJE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
440.0089836

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17ClN2O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
441.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1S(=O)(=O)C2=CC=CC(=C2)CSC3=NC4=C(S3)C=CC(=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1S(=O)(=O)C2=CC=CC(=C2)CSC3=NC4=C(S3)C=CC(=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.0089836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
4  21  8
4  23  8
9  21  8
9  22  8

$$$$