4107585
  -OEChem-05211305262D

 35 38  0     0  0  0  0  0  0999 V2000
    4.6783   -0.7180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9290   -2.3823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7337   -0.9885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8368   -1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459    2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    2.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3737   -2.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526    2.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 22  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  3  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4107585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAjB3gS1wbMIEAjsGyVzdACD8KF1CjhJ2D04ZNgIILLgnZGEIQhggADIyYcYiQCeCAAAgAAAAQAQAAEAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-propargyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H11N3OS2/c1-2-9-21-14-5-3-4-6-15(14)24-18(21)20-17(22)12-7-8-13-16(10-12)23-11-19-13/h1,3-8,10-11H,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
WPCQJWQHJFZCPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
349.034354

> <PUBCHEM_MOLECULAR_FORMULA>
C18H11N3OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
349.42944

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCN1C2=CC=CC=C2SC1=NC(=O)C3=CC4=C(C=C3)N=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCN1C2=CC=CC=C2SC1=NC(=O)C3=CC4=C(C=C3)N=CS4

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.034354

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  8  8
1  9  8
11  14  8
12  15  8
13  17  8
13  20  8
14  15  8
16  17  8
16  18  8
18  21  8
2  16  8
2  23  8
20  21  8
4  7  8
4  9  8
6  18  8
6  23  8
7  11  8
7  8  8
8  12  8

$$$$