11958547
  -OEChem-04262423422D

 50 53  0     0  0  0  0  0  0999 V2000
   15.6862    1.0341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5765    1.4409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    1.4604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2221    0.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    0.0591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    0.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3560    1.5341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4073   -0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0006   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0881    1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2221    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9541    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0881    2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8201    1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9541    3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8201    2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    2.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4342   -0.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7484   -1.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5670   -1.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3560    2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9541    0.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5511    2.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9541    3.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3571    2.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 24  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 15 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11958547

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABkAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgYQAAAADA6l3iKz15LIFAisAyVydACC+KllLzkJmDU3btiOJjLl/5uHOSjs0RNY6aeYyACOAAAAIAAAEAAAAABAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-chloro-N-[5-[2-(2-ethoxyanilino)thiazol-4-yl]-4-methyl-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-chloro-N-[5-[2-(2-ethoxyanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-chloro-<I>N</I>-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-chloranyl-N-[5-[2-[(2-ethoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-chloro-N-[4-methyl-5-[2-(o-phenetidino)thiazol-4-yl]thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19ClN4O2S2/c1-3-29-18-10-5-4-9-16(18)25-21-26-17(12-30-21)19-13(2)24-22(31-19)27-20(28)14-7-6-8-15(23)11-14/h4-12H,3H2,1-2H3,(H,25,26)(H,24,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
JZRSZAHOVPRLMU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
470.0637959

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19ClN4O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
471.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1NC2=NC(=CS2)C3=C(N=C(S3)NC(=O)C4=CC(=CC=C4)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1NC2=NC(=CS2)C3=C(N=C(S3)NC(=O)C4=CC(=CC=C4)Cl)C

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.0637959

> <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>
10  12  8
11  17  8
13  15  8
13  18  8
15  20  8
18  21  8
2  10  8
2  16  8
20  22  8
21  22  8
23  26  8
23  27  8
26  29  8
27  30  8
29  31  8
3  14  8
3  17  8
30  31  8
7  11  8
7  14  8
8  12  8
8  16  8

$$$$