6602843
  -OEChem-04192417392D

 62 64  0     0  0  0  0  0  0999 V2000
    8.2637    6.9476    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   11.3126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    5.7738    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   14.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766   11.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   11.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740    6.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    1.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   12.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    6.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    4.9648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   12.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   12.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   13.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   13.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   10.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    8.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    9.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    9.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    7.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    8.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    8.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    6.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    5.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    6.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309    6.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    4.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    3.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    2.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   12.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   12.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   12.9203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   14.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   13.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   14.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736   10.1226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   10.1226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    7.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    7.5813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    8.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    8.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    5.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    5.8173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    6.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    7.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    7.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637    6.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987    4.4483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    3.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    1.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    0.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637    6.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 62  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  7 27  1  0  0  0  0
  7 54  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 25  1  0  0  0  0
 11 25  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 26  2  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6602843

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgEAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAABQAAAHgQASAAADAzl2Aazx4MABgqgAiRCZHDCGBFgIgAJiBgObIgONiKEuZuHcChmwBGY6AewwAAOEEAAAAAAAAAggAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(4-methoxyphenyl)imino-4-(4-morpholinosulfonylphenyl)thiazol-3-yl]propan-1-ol;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(4-methoxyphenyl)imino-4-[4-(4-morpholinylsulfonyl)phenyl]-3-thiazolyl]-1-propanol;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide

> <PUBCHEM_IUPAC_NAME>
3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(4-methoxyphenyl)imino-4-(4-morpholinosulfonylphenyl)-4-thiazolin-3-yl]propan-1-ol;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O5S2.BrH/c1-30-20-7-5-19(6-8-20)24-23-26(11-2-14-27)22(17-32-23)18-3-9-21(10-4-18)33(28,29)25-12-15-31-16-13-25;/h3-10,17,27H,2,11-16H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
YKSJEAXFJYBECN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
569.06538

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28BrN3O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
570.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N=C2N(C(=CS2)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4)CCCO.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N=C2N(C(=CS2)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4)CCCO.Br

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
569.06538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
10  25  8
16  19  8
16  20  8
17  22  8
17  23  8
18  26  8
19  22  8
20  23  8
28  29  8
28  30  8
29  31  8
3  25  8
3  26  8
30  32  8
31  33  8
32  33  8

$$$$