40995862
  -OEChem-05102418422D

 54 57  0     0  0  0  0  0  0999 V2000
    5.5443   -1.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6279    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279    2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1279    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028    0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3520    1.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6900   -0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8179    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8179    0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8179    3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6279    1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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  9 14  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
40995862

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgQAAAAADAzB3gY/17MIFAisAzV3dACD+Kl1KjhJ2D0+bNiMJ/Lk/ZuEMShtxxfI6ae66FyOCAADiAACAQAQAAcQAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(3-pyridylmethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(3-pyridinylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxy-<I>N</I>-(pyridin-3-ylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(3-pyridylmethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23N3O3S/c1-15-8-16(2)22-21(9-15)31-24(26-22)27(14-17-6-5-7-25-13-17)23(28)18-10-19(29-3)12-20(11-18)30-4/h5-13H,14H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
AXMQSHMYTCABJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
433.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
433.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C(=C1)SC(=N2)N(CC3=CN=CC=C3)C(=O)C4=CC(=CC(=C4)OC)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C(=C1)SC(=N2)N(CC3=CN=CC=C3)C(=O)C4=CC(=CC(=C4)OC)OC)C

> <PUBCHEM_CACTVS_TPSA>
92.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  10  8
1  9  8
12  15  8
13  14  8
13  15  8
17  23  8
17  24  8
18  21  8
18  22  8
21  26  8
22  25  8
23  28  8
25  27  8
26  27  8
28  29  8
6  10  8
6  8  8
7  24  8
7  29  8
8  12  8
8  9  8
9  14  8

$$$$