8636028
  -OEChem-04232411282D

 46 48  0     1  0  0  0  0  0999 V2000
    2.8660   -4.3817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.8207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    0.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    1.8502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    1.2115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    2.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441    4.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    3.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386    4.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    3.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397    3.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0098    1.9882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    4.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9620    3.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    0.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413    1.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3031    4.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  2  0  0  0  0
  7  4  1  6  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8636028

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgYQAAAADCrF3iSz0ZPIEAisAyVydACC8KlhDzgJiJQYZoiIYCLhm5GUIAholQLIyCcQgIAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]thiazol-2-yl]-N-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-2-thiazolyl]-N-phenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[[[(1<I>S</I>)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-<I>N</I>-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-phenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]thiazol-2-yl]-N-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20ClN3OS/c1-14(16-8-10-17(21)11-9-16)22-12-18-13-26-20(23-18)24(15(2)25)19-6-4-3-5-7-19/h3-11,13-14,22H,12H2,1-2H3/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KFKZIHMDZLYILF-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
385.1015611

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
385.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=C(C=C1)Cl)NCC2=CSC(=N2)N(C3=CC=CC=C3)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C1=CC=C(C=C1)Cl)NCC2=CSC(=N2)N(C3=CC=CC=C3)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
73.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.1015611

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  15  8
12  16  8
13  17  8
16  19  8
17  19  8
18  21  8
18  22  8
2  14  8
2  15  8
21  23  8
22  24  8
23  26  8
24  26  8
7  4  6
6  11  8
6  14  8
8  12  8
8  13  8

$$$$