60611266
  -OEChem-04252400232D

 54 56  0     1  0  0  0  0  0999 V2000
    5.5443    2.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.1279    1.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    0.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1279   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1279   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7105   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648    0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5910    1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0910   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3179   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1648   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5453   -2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2356   -2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1279   -2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7479   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1279   -1.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  0  0  0  0
  7 16  2  0  0  0  0
  7 22  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 15  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60611266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADCjh3gYyybPIFAisAyXyXACD8KBhCjhImD24ZJgKYKLgkbGXIAhglAD4yAcQgAAOCAAAgAAAAQAQAAEAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[methyl-[1-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxo-ethyl]amino]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[methyl-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl]amino]acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[methyl-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl]amino]acetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[methyl-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl]amino]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[methyl-[1-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amino]-1-oxidanylidene-propan-2-yl]amino]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-keto-1-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethyl]-methyl-amino]acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O3S/c1-5-28-20(26)13-25(4)15(3)21(27)23-17-9-7-16(8-10-17)22-24-18-11-6-14(2)12-19(18)29-22/h6-12,15H,5,13H2,1-4H3,(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
WZLPMANUYXRFFX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
411.16166284

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CN(C)C(C)C(=O)NC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CN(C)C(C)C(=O)NC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)C

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.16166284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  16  8
1  19  8
13  17  8
13  18  8
14  20  8
14  21  8
17  20  8
18  21  8
19  22  8
19  23  8
22  25  8
23  24  8
24  26  8
25  26  8
7  16  8
7  22  8
8  11  3

$$$$