41165089
  -OEChem-04242415082D

 54 57  0     1  0  0  0  0  0999 V2000
    7.2314    0.5618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700   -4.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736   -3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6217   -1.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917    1.0592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735   -0.7004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    4.7812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6783    5.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    4.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297    1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809    0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366   -2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588   -2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070   -3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -4.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -3.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   -4.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627   -5.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -4.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    4.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    5.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    6.1528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    4.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    4.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    5.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    2.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    3.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306    1.9271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -0.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431   -2.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132   -3.0060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -4.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727   -5.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721   -6.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6526   -5.9717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -4.5258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -5.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562   -4.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  6  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  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 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 21 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41165089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQQAAAADCzF3gaz15PIFAisAyVydACC+KllKjkJiBU+bMiMJzrk/ZuEMShtxxfI6ae66JyOAAABCAACAAAAAAIQAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dimethoxy-N-[4-[2-[(2S)-2-methylindolin-1-yl]-2-oxo-ethyl]thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dimethoxy-N-[4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2-thiazolyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-dimethoxy-<I>N</I>-[4-[2-[(2<I>S</I>)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
3,5-dimethoxy-N-[4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-dimethoxy-N-[4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-keto-2-[(2S)-2-methylindolin-1-yl]ethyl]thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O4S/c1-14-8-15-6-4-5-7-20(15)26(14)21(27)11-17-13-31-23(24-17)25-22(28)16-9-18(29-2)12-19(10-16)30-3/h4-7,9-10,12-14H,8,11H2,1-3H3,(H,24,25,28)/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GVBYZZQRBKFQES-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
437.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=CC=CC=C2N1C(=O)CC3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC2=CC=CC=C2N1C(=O)CC3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.14092740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  21  8
1  22  8
11  12  8
11  15  8
12  16  8
15  18  8
16  19  8
18  19  8
20  21  8
24  25  8
24  26  8
25  28  8
26  27  8
27  29  8
28  29  8
7  20  8
7  22  8
9  13  6

$$$$