55693606
  -OEChem-04192423302D

 54 56  0     0  0  0  0  0  0999 V2000
    5.0778   -3.7342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099   -1.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    4.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -7.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -5.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759    6.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    0.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099    4.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -2.7832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -4.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    6.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759    3.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    3.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    7.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9080    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759    5.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -2.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869   -2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -6.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -6.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -7.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5050    7.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220    0.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205    0.9123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129    1.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    1.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    6.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    0.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129    3.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    3.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658   -0.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619    7.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    8.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    7.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5980    5.7677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    5.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2180    6.8416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730    5.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -2.5916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735   -4.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -5.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -7.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -8.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 27  2  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 37  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 38  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 49  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 51  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
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 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 24 25  2  0  0  0  0
 25 50  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55693606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQQAAAADCzl3gaz1ZLIFEisA61y9AKC+KllKjkJiJX+bMiOJjrk/b+HOSjs1xPY6aeYlwIOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-[[4-(isopropylcarbamoylamino)phenyl]methylamino]-2-oxo-ethyl]thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[2-oxo-2-[[4-[[oxo-(propan-2-ylamino)methyl]amino]phenyl]methylamino]ethyl]-2-thiazolyl]-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-oxo-2-[[4-(propan-2-ylcarbamoylamino)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-oxo-2-[[4-(propan-2-ylcarbamoylamino)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-oxidanylidene-2-[[4-(propan-2-ylcarbamoylamino)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-[[4-(isopropylcarbamoylamino)benzyl]amino]-2-keto-ethyl]thiazol-2-yl]-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N5O4S/c1-13(2)23-20(29)24-15-7-5-14(6-8-15)11-22-18(27)10-16-12-31-21(25-16)26-19(28)17-4-3-9-30-17/h3-9,12-13H,10-11H2,1-2H3,(H,22,27)(H2,23,24,29)(H,25,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
MWYYWTATRMKMTI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
441.14707541

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC(=O)NC1=CC=C(C=C1)CNC(=O)CC2=CSC(=N2)NC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC(=O)NC1=CC=C(C=C1)CNC(=O)CC2=CSC(=N2)NC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.14707541

> <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>
1  25  8
1  26  8
12  15  8
12  16  8
14  17  8
14  18  8
15  17  8
16  18  8
24  25  8
28  29  8
29  30  8
30  31  8
4  28  8
4  31  8
9  24  8
9  26  8

$$$$