31970330
  -OEChem-05052418182D

 40 42  0     0  0  0  0  0  0999 V2000
    8.7788    3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.8433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.2500    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
    4.4487   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.2500    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
    8.7788    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.2500    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
    2.5000   -3.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.2500    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
    4.8472   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -3.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -4.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31970330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABEAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgYQAAAADAqF2CCwwYLAAAiMAiVSUACDAIAlDxBIiBkAdsgIYDLhl5GUIQhglADoyYcYiACOBAAAAAAAACAIAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-N-[2-[[2-(2-thienyl)acetyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-N-[2-[(1-oxo-2-thiophen-2-ylethyl)amino]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-<I>N</I>-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-N-[2-(2-thiophen-2-ylethanoylamino)phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-N-[2-[[2-(2-thienyl)acetyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15ClN2O2S/c20-14-9-7-13(8-10-14)19(24)22-17-6-2-1-5-16(17)21-18(23)12-15-4-3-11-25-15/h1-11H,12H2,(H,21,23)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
SLXQJMCPVXCKSB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
370.0542766

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
370.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)NC(=O)CC2=CC=CS2)NC(=O)C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)NC(=O)CC2=CC=CS2)NC(=O)C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.0542766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  14  8
12  16  8
13  18  8
14  16  8
17  19  8
17  20  8
18  21  8
19  23  8
2  13  8
2  22  8
20  24  8
21  22  8
23  25  8
24  25  8
7  11  8
7  8  8
8  12  8

$$$$