60537107
  -OEChem-05042419242D

 53 55  0     0  0  0  0  0  0999 V2000
    6.3301    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 30  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 41  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 42  1  0  0  0  0
  7 31  3  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60537107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgQQAAAADAjF2ASywYLAAAiYBiVSUACCAAAlChAIiJ2IZMgIYDLglbGUIQhglADoyYcciACOQAAAQAACAQCAAACAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl]amino]-4-methyl-N-phenyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[2-[2-(cyanomethylthio)anilino]-2-oxoethyl]amino]-4-methyl-N-phenylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-4-methyl-<I>N</I>-phenylbenzamide

> <PUBCHEM_IUPAC_NAME>
3-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-4-methyl-N-phenylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl]amino]-4-methyl-N-phenyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[2-[2-(cyanomethylthio)anilino]-2-keto-ethyl]amino]-4-methyl-N-phenyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22N4O2S/c1-17-11-12-18(24(30)27-19-7-3-2-4-8-19)15-21(17)26-16-23(29)28-20-9-5-6-10-22(20)31-14-13-25/h2-12,15,26H,14,16H2,1H3,(H,27,30)(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
RTTNHBOGIVHSLP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
430.14634713

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
430.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)NCC(=O)NC3=CC=CC=C3SCC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)NCC(=O)NC3=CC=CC=C3SCC#N

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.14634713

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  11  8
11  14  8
13  14  8
18  19  8
18  21  8
19  22  8
20  25  8
20  26  8
21  23  8
22  24  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
8  10  8
8  9  8
9  13  8

$$$$