60475528
  -OEChem-05122400522D

 50 53  0     0  0  0  0  0  0999 V2000
    5.8412    1.2721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -4.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    5.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -4.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -0.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -6.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -7.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -7.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -5.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -3.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -3.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -3.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -2.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    2.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    3.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    4.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    3.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    4.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -6.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175   -6.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -7.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -7.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -6.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031   -5.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -2.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -2.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -0.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    2.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    4.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    3.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155    5.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    2.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018    6.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    6.8187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    7.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    7.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    6.8173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  2  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 27  2  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60475528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAGAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADQyl3gKz15LIFAisAyVydACC+KllKjkJiDU2bNiMJrLkvZuGOSjs1RPI6aeY2YOeKAAAAAAAAABQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(cyclopropanecarbonylamino)-N-[4-(4-ethoxyphenyl)thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[cyclopropyl(oxo)methyl]amino]-N-[4-(4-ethoxyphenyl)-2-thiazolyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(cyclopropanecarbonylamino)-<I>N</I>-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-(cyclopropanecarbonylamino)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(cyclopropylcarbonylamino)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(cyclopropanecarbonylamino)-N-(4-p-phenetylthiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O3S/c1-2-28-18-11-7-14(8-12-18)19-13-29-22(24-19)25-21(27)16-5-9-17(10-6-16)23-20(26)15-3-4-15/h5-13,15H,2-4H2,1H3,(H,23,26)(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
WOEDEMKQMURLQD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
407.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)NC(=O)C4CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)NC(=O)C4CC4

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.13036271

> <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  21  8
1  27  8
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
19  22  8
19  23  8
20  27  8
22  25  8
23  26  8
24  25  8
24  26  8
7  20  8
7  21  8

$$$$