68652394
  -OEChem-04262403272D

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    4.7094    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   11.6341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    6.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    8.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    9.9633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   10.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988   11.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   10.8294    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2988    9.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   11.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   10.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   11.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    8.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    8.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    7.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    7.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   11.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   11.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   10.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    5.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    4.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    4.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    3.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    3.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   10.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    9.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814   10.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912   10.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   12.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   11.9074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    9.6342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    8.2313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088   12.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088   11.1585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    6.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   12.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239    6.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239    5.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6088    5.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    3.9012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3358    8.7873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1088    9.6342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    9.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4188    3.9012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9888    2.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6088    2.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7094    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 57  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
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  3 24  1  0  0  0  0
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  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
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  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
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  9 34  1  0  0  0  0
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 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 12 15  2  0  0  0  0
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 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
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 25 26  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68652394

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQAAAADCzh3gYyx7LIFAikAyRiRACD+KBhKjhImLw+7JgNZqLk8ZuWOCrk0BHq6Aew0DIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1,3-benzothiazol-2-yl)-N-[(4-benzyloxy-3-methoxy-phenyl)methyl]ethane-1,2-diamine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1,3-benzothiazol-2-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1,3-benzothiazol-2-yl)-<I>N</I>-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-(1,3-benzothiazol-2-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1,3-benzothiazol-2-yl)-N-[(3-methoxy-4-phenylmethoxy-phenyl)methyl]ethane-1,2-diamine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-amino-1-(1,3-benzothiazol-2-yl)ethyl]-(4-benzoxy-3-methoxy-benzyl)amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N3O2S.ClH/c1-28-22-13-18(11-12-21(22)29-16-17-7-3-2-4-8-17)15-26-20(14-25)24-27-19-9-5-6-10-23(19)30-24;/h2-13,20,26H,14-16,25H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
ZWONCDLBNGUNCC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
455.1434259

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26ClN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
456.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CNC(CN)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)CNC(CN)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4.Cl

> <PUBCHEM_CACTVS_TPSA>
97.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.1434259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  16  8
13  14  8
13  20  8
14  21  8
15  17  8
16  19  8
17  18  8
18  19  8
2  11  8
2  13  8
20  22  8
21  23  8
22  23  8
25  26  8
25  27  8
26  29  8
27  30  8
29  31  8
30  31  8
6  11  8
6  14  8
8  10  3

$$$$