55362823
  -OEChem-05142400032D

 49 51  0     0  0  0  0  0  0999 V2000
    5.1254   -0.7303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    1.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    7.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3575   -6.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    0.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164   -1.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -6.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    3.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    5.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -3.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594   -3.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -5.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -4.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594   -4.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    6.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    7.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    7.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -6.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -7.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    3.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    2.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    1.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    3.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    3.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    4.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -3.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -3.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0241   -1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -5.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -5.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   -6.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    5.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    7.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    8.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -7.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -8.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115   -7.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  2  0  0  0  0
  5 28  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 36  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 20  1  0  0  0  0
  9 28  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55362823

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQQAAAADAzl3gaz1ZLIFEisA61y9AKC+KllKjkJiLX+bNiOJrLkvb+HOSjs1xPY6aecl4IOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[[4-(4-acetamidophenyl)thiazol-2-yl]amino]-4-oxo-butyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[4-(4-acetamidophenyl)-2-thiazolyl]amino]-4-oxobutyl]-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxidanylidene-butyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[[4-(4-acetamidophenyl)thiazol-2-yl]amino]-4-keto-butyl]-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O4S/c1-13(25)22-15-8-6-14(7-9-15)16-12-29-20(23-16)24-18(26)5-2-10-21-19(27)17-4-3-11-28-17/h3-4,6-9,11-12H,2,5,10H2,1H3,(H,21,27)(H,22,25)(H,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
AOBPQPWDXDBIDP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
412.12052631

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CCCNC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CCCNC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.12052631

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  16  8
1  21  8
14  18  8
14  19  8
15  21  8
18  22  8
19  23  8
20  22  8
20  23  8
24  25  8
25  26  8
26  27  8
3  24  8
3  27  8
8  15  8
8  16  8

$$$$