2479188
  -OEChem-05231303312D

 38 41  0     0  0  0  0  0  0999 V2000
    4.6783    3.1412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7506   -0.3647    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.5317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3568   -1.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0938   -1.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258   -1.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0938   -2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258   -2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598   -3.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    2.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    0.8599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445    0.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3628   -1.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5569   -3.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3628   -3.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598   -3.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2479188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/gAAHgQAAAAACAih1gIwybIIFAisASTyTASD8KBhCjhImD0wZJgKILLgkZGHIAhkgAD4yAc0AAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1,3-benzothiazol-2-yl)propanoic acid 1,3-benzothiazol-2-ylmethyl ester

> <PUBCHEM_IUPAC_NAME>
1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1,3-benzothiazol-2-yl)propionic acid 1,3-benzothiazol-2-ylmethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14N2O2S2/c21-18(10-9-16-19-12-5-1-3-7-14(12)23-16)22-11-17-20-13-6-2-4-8-15(13)24-17/h1-8H,9-11H2

> <PUBCHEM_IUPAC_INCHIKEY>
DZIKCLFZDBJEMP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
354.04967

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
354.44596

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)CCC(=O)OCC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)CCC(=O)OCC3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.04967

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  9  8
10  11  8
10  17  8
11  18  8
15  16  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
2  14  8
2  15  8
20  24  8
21  22  8
23  24  8
5  11  8
5  9  8
6  14  8
6  16  8

$$$$