71296122
  -OEChem-05032418282D

 42 43  0     1  0  0  0  0  0999 V2000
    8.7824    3.6642    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    0.6702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    2.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    2.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    1.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.9750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3426    0.9749    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4766    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    3.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780    3.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    4.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    5.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672    4.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315    6.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1778    5.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100    6.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207    7.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    2.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    0.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    2.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    2.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    3.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    3.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    0.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    5.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812    4.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174    6.5432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7845    5.6715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    7.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133    7.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    7.4311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7824    3.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  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 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71296122

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBAAAAHgQQAAAADCzF2ASzAINAAAioAqBSIAACAgDkABAJiAGIAMgIIDKgnTGEIQAggACIiYcYiMCOQAAAAAAAAACAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1-(p-tolyl)ethanone;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-imino-3<I>a</I>,4,5,6,7,7<I>a</I>-hexahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide

> <PUBCHEM_IUPAC_NAME>
2-(2-imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-azanylidene-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1-(p-tolyl)ethanone;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,13,15,17H,2-5,10H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
FKSAFKFOMZQPFH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
368.05580

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21BrN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
369.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=O)CN2C3CCCCC3SC2=N.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=O)CN2C3CCCCC3SC2=N.Br

> <PUBCHEM_CACTVS_TPSA>
69.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.05580

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
6  8  3
7  9  3

$$$$