55337986
  -OEChem-05042412382D

 46 49  0     0  0  0  0  0  0999 V2000
    2.1953    2.7027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    2.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241   -3.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301   -2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301   -3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    5.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2169   -1.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2169   -4.5356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659   -2.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659   -3.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.5365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -0.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    5.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    5.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -4.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -5.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -5.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 22  2  0  0  0  0
  6 26  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 24 40  1  0  0  0  0
 25 28  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55337986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFjB9AAAHgQAAAAADAyF3gKyz/IIFAisAyTyTACD+KBlKjhImD02bNgMJ7bktZuGO2jl4BHo6YeYyPCO4AADAAAYAQDAAAYAADACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]oxynaphthalene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(1,3-benzothiazol-2-ylmethylthio)-1-oxoethoxy]-2-naphthalenecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]oxynaphthalene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 3-[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]oxynaphthalene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-[2-(1,3-benzothiazol-2-ylmethylsulfanyl)ethanoyloxy]naphthalene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(1,3-benzothiazol-2-ylmethylthio)acetyl]oxynaphthalene-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17NO4S2/c1-26-22(25)16-10-14-6-2-3-7-15(14)11-18(16)27-21(24)13-28-12-20-23-17-8-4-5-9-19(17)29-20/h2-11H,12-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KTHJKTRQYPVNCW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
423.05990037

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17NO4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC2=CC=CC=C2C=C1OC(=O)CSCC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC2=CC=CC=C2C=C1OC(=O)CSCC3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.05990037

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  16  8
1  18  8
10  11  8
10  13  8
11  12  8
14  19  8
15  20  8
16  17  8
16  24  8
17  25  8
19  20  8
24  27  8
25  28  8
27  28  8
7  17  8
7  18  8
8  12  8
8  14  8
8  9  8
9  13  8
9  15  8

$$$$