44454095
  -OEChem-05042420552D

 42 44  0     0  0  0  0  0  0999 V2000
    7.5837   -4.2352    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056   -4.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9146   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837   -5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -5.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435   -2.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3359   -5.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    5.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    5.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 24  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  6 39  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 23  2  0  0  0  0
 19 32  1  0  0  0  0
 20 35  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44454095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAiF2ACywYLAAAiMAiVSUACDAIAlChBIiBkAdMgIYDLglZGUIQhglADoyYcYicCeiAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-acetamido-N-[2-amino-5-(3-thienyl)phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-acetamido-N-[2-amino-5-(3-thiophenyl)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-acetamido-<I>N</I>-(2-amino-5-thiophen-3-ylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-acetamido-N-(2-amino-5-thiophen-3-ylphenyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-acetamido-N-(2-azanyl-5-thiophen-3-yl-phenyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-acetamido-N-[2-amino-5-(3-thienyl)phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N3O2S/c1-12(23)21-16-5-2-13(3-6-16)19(24)22-18-10-14(4-7-17(18)20)15-8-9-25-11-15/h2-11H,20H2,1H3,(H,21,23)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
FCJSXPHWIKTARV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
351.10414797

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C3=CSC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C3=CSC=C3)N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.10414797

> <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>
1  20  8
1  23  8
10  13  8
11  19  8
11  20  8
12  13  8
14  17  8
14  18  8
16  21  8
16  22  8
17  21  8
18  22  8
19  23  8
7  10  8
7  9  8
8  12  8
8  9  8

$$$$