60544547
  -OEChem-05102423022D

 43 45  0     0  0  0  0  0  0999 V2000
    2.0933    0.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.2555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -2.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  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
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60544547

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgYQAAAADAqB2CAwwYLAAAiMAiVSUACDAIAlDxBIiBkAdsgIYDLhl5GUIQhglADoyYcYiACOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[3-(5-chloro-2-thienyl)propanoylamino]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[3-(5-chloro-2-thiophenyl)-1-oxopropyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[3-(5-chloranylthiophen-2-yl)propanoylamino]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[3-(5-chloro-2-thienyl)propanoylamino]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17ClN2O2S/c21-18-12-10-15(26-18)11-13-19(24)22-16-8-4-5-9-17(16)23-20(25)14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,22,24)(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
YTWPAAJUQVWFJY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
384.0699267

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
384.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2NC(=O)CCC3=CC=C(S3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2NC(=O)CCC3=CC=C(S3)Cl

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.0699267

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  15  8
12  14  8
13  16  8
14  17  8
15  20  8
16  17  8
19  22  8
19  23  8
2  11  8
2  21  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
9  12  8
9  13  8

$$$$