60242899
  -OEChem-05012417432D

 53 56  0     1  0  0  0  0  0999 V2000
    7.9651   -1.2724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -0.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4514   -3.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7441   -1.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7175    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3788   -2.0841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9679   -2.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5222    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758   -0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788   -2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185   -2.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285   -3.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9167   -1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3642   -2.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1742   -3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    1.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    3.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    3.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    2.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436    1.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1423    0.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -2.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2832   -3.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0761   -3.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177   -1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8094   -2.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0166   -2.4225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8107   -4.0245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6765   -3.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5378   -3.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  2  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 45  1  0  0  0  0
  8 24  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60242899

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB8AAAHgQQAAAADCzl3gaz3ZPIFEisA63y/AKC+KllKjkJiBX+bMiOJjrkvb+HOSjuwRPY6ae8l4IOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[2-[[3-[(2-methylindolin-1-yl)methyl]furan-2-carbonyl]amino]thiazol-4-yl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-furanyl]-oxomethyl]amino]-4-thiazolyl]acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-yl]carbonylamino]-1,3-thiazol-4-yl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[[3-[(2-methylindolin-1-yl)methyl]-2-furoyl]amino]thiazol-4-yl]acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O4S/c1-3-28-19(26)11-17-13-30-22(23-17)24-21(27)20-16(8-9-29-20)12-25-14(2)10-15-6-4-5-7-18(15)25/h4-9,13-14H,3,10-12H2,1-2H3,(H,23,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZKMQEXCEANQPOW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
425.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CC1=CSC(=N1)NC(=O)C2=C(C=CO2)CN3C(CC4=CC=CC=C43)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CC1=CSC(=N1)NC(=O)C2=C(C=CO2)CN3C(CC4=CC=CC=C43)C

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.14092740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  24  8
1  27  8
11  12  8
11  15  8
12  16  8
15  18  8
16  19  8
17  20  8
17  21  8
18  19  8
2  20  8
2  22  8
21  22  8
25  27  8
8  24  8
8  25  8
9  14  3

$$$$