40437645
  -OEChem-04252403272D

 51 54  0     1  0  0  0  0  0999 V2000
   16.1279   -0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    0.3660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1279   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648    0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5910    1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3179   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3179    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9379    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5910   -2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4379   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6648   -1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  7  3  1  6  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 23  1  0  0  0  0
 17 26  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 25 30  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40437645

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYQAAAADB6h3iIyx7LIFAisAyVyVAKD+KBhLzhImD12bpgOJqLls5+HOCjk1BH46AeQwBAOCCABgAABAQAQQAMAAAICAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(4-chloro-3-methyl-phenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(4-chloro-3-methylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(4-chloro-3-methylphenoxy)-<I>N</I>-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(4-chloro-3-methylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(4-chloranyl-3-methyl-phenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(4-chloro-3-methyl-phenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21ClN2O2S/c1-14-4-11-21-22(12-14)30-24(27-21)17-5-7-18(8-6-17)26-23(28)16(3)29-19-9-10-20(25)15(2)13-19/h4-13,16H,1-3H3,(H,26,28)/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BQJHHEMKEDYDCV-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
436.1012268

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
437.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)C(C)OC4=CC(=C(C=C4)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)[C@H](C)OC4=CC(=C(C=C4)Cl)C

> <PUBCHEM_CACTVS_TPSA>
79.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.1012268

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  20  8
12  18  8
12  19  8
14  18  8
15  19  8
16  17  8
17  23  8
2  10  8
2  9  8
20  23  8
22  24  8
22  27  8
24  25  8
25  28  8
27  29  8
28  29  8
7  3  6
6  10  8
6  11  8
8  14  8
8  15  8
9  11  8
9  16  8

$$$$