58910667
  -OEChem-04242401182D

 43 45  0     0  0  0  0  0  0999 V2000
    5.5116    0.7672    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    4.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    4.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    5.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    5.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464    2.8928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    4.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    1.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    5.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531    5.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4564    5.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1422    5.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3236    5.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 18  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 20  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58910667

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyl3gKz35LIFAisAyTybACC+KllKjkJiDU2bNiMJrLkvZuGMShs0BNI6ae42bOeCAABAAAAAAAQAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[[4-(3-methoxyphenyl)thiazol-2-yl]amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[4-(3-methoxyphenyl)-2-thiazolyl]amino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[4-(3-methoxyphenyl)thiazol-2-yl]amino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N2O3S/c1-3-24-18(22)13-7-9-15(10-8-13)20-19-21-17(12-25-19)14-5-4-6-16(11-14)23-2/h4-12H,3H2,1-2H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
MYUXVEVEZCVRCH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
354.10381361

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=C(C=C1)NC2=NC(=CS2)C3=CC(=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=C(C=C1)NC2=NC(=CS2)C3=CC(=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.10381361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  10  8
1  18  8
11  19  8
12  16  8
12  17  8
13  16  8
14  17  8
15  20  8
19  21  8
20  21  8
6  10  8
6  8  8
7  11  8
7  15  8
8  18  8
9  13  8
9  14  8

$$$$