60601579
  -OEChem-05122415202D

 55 58  0     0  0  0  0  0  0999 V2000
    8.1097    1.7576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881   -2.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    0.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058   -3.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6856   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4990   -2.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0978   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801   -0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045   -2.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0868   -1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9003   -3.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3070   -4.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192   -5.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3016   -4.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1260   -6.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7083   -5.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1205   -6.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -1.5093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0445   -0.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -2.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7034   -1.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    1.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5414   -4.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1026   -5.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6660   -4.1267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    5.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    6.8878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.8878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7616   -6.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3249   -5.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3727   -6.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  3 29  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 23  2  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 13 20  2  0  0  0  0
 13 37  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60601579

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgQQAAAADAzF3gaz15LIFAisAyVydACC+KllKjkJiLU+7NiNJrLkvZuEMSps1BPK6ae42JKOKAABAAAAQABQAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-[(3,4-dimethoxyphenyl)methylamino]thiazol-4-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-4-thiazolyl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-thiazol-4-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-thiazol-4-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-thiazol-4-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-(veratrylamino)thiazol-4-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N3O3S/c1-30-22-13-8-17(14-23(22)31-2)15-26-25-28-21(16-32-25)18-9-11-20(12-10-18)27-24(29)19-6-4-3-5-7-19/h3-14,16H,15H2,1-2H3,(H,26,28)(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
ITHYLTOQIBEMQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
445.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
445.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CNC2=NC(=CS2)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CNC2=NC(=CS2)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  14  8
1  23  8
10  18  8
10  19  8
11  23  8
12  15  8
13  20  8
15  17  8
16  21  8
16  22  8
17  20  8
18  21  8
19  22  8
25  26  8
25  27  8
26  30  8
27  31  8
30  32  8
31  32  8
6  11  8
6  14  8
9  12  8
9  13  8

$$$$