26208946
  -OEChem-05062413172D

 44 47  0     0  0  0  0  0  0999 V2000
    5.9422   -0.9432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    4.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3326    0.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.8105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -1.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    0.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -1.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    1.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178    2.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    3.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    3.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -4.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -5.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415   -2.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    0.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3240    2.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    4.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671    4.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    4.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    4.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635    5.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    5.9898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835    5.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26208946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/AAAHgQQAAAADAzF3ga/1/LJlAisAzV3dACC+Kl1KjkJ2bU+bNiMJ/Lk/ZuEMSht0RfI6ae66NyOgAABCAACAAAAAAIQAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(1H-indol-3-yl)thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(1H-indol-3-yl)-2-thiazolyl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(1<I>H</I>-indol-3-yl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(1H-indol-3-yl)thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O3S/c1-25-13-7-12(8-14(9-13)26-2)19(24)23-20-22-18(11-27-20)16-10-21-17-6-4-3-5-15(16)17/h3-11,21H,1-2H3,(H,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
NFTFUTQWNKBSKP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
379.09906259

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)C3=CNC4=CC=CC=C43)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)C3=CNC4=CC=CC=C43)OC

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.09906259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  17  8
1  18  8
10  14  8
12  17  8
13  15  8
14  16  8
15  16  8
19  21  8
19  22  8
21  24  8
22  23  8
23  25  8
24  25  8
5  10  8
5  11  8
6  12  8
6  18  8
8  10  8
8  13  8
8  9  8
9  11  8

$$$$