12005914
  -OEChem-04242403562D

 40 43  0     1  0  0  0  0  0999 V2000
    5.5443   -0.3787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228   -1.3478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5579   -1.5149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166   -0.5431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0740    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258   -1.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598   -2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919   -2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598   -3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919   -3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258   -3.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.0489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.0489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    0.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    3.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4229   -3.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288   -3.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258   -4.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  2  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6 17  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12005914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQBgAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB/AAAHwQQAAAADQiB3ggz0bLIEAisAyVydACD8KllCDlJmD0gRNiIILrg3ZGEIYhogAJoyWcYiMCOgAAAAAAAAQCAAAEAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-fluoranyl-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16FN3OS2/c1-8-5-6-9-12(7-8)23-16(13(9)15(19)22)21-17-20-14-10(18)3-2-4-11(14)24-17/h2-4,8H,5-7H2,1H3,(H2,19,22)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ZTMGOFZWXPCDQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
361.07188265

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16FN3OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
361.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2=C(C1)SC(=C2C(=O)N)NC3=NC4=C(C=CC=C4S3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2=C(C1)SC(=C2C(=O)N)NC3=NC4=C(C=CC=C4S3)F

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.07188265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
1  16  8
12  13  8
12  15  8
15  16  8
19  20  8
19  21  8
2  18  8
2  20  8
20  22  8
21  23  8
22  24  8
23  24  8
7  18  8
7  19  8
8  14  3

$$$$