55926454
  -OEChem-04262422172D

 60 62  0     1  0  0  0  0  0999 V2000
    5.8301    3.2446    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    2.2935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    4.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    2.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    4.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166    5.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    5.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6099    5.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922    6.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977    6.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.7573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.1231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.8134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.9842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    2.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0345    3.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -6.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -7.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -6.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -6.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6522    4.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156    5.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    6.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5566    7.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    7.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  1  0  0  0  0
  6 28  1  0  0  0  0
 11  7  1  1  0  0  0
  7 15  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  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 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 33  2  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55926454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
619

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADSzl3gaz35LIFAisAyXyfASC+KllKjkJiJWebMiOJzLkvbuHMSht1hfY6ae66ByOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-anilinothiazol-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-3-methylbutanoic acid (2-anilino-4-thiazolyl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-anilino-1,3-thiazol-4-yl)methyl (2<I>S</I>)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

> <PUBCHEM_IUPAC_NAME>
(2-anilino-1,3-thiazol-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-phenylazanyl-1,3-thiazol-4-yl)methyl (2S)-2-[(3,5-dimethoxyphenyl)carbonylamino]-3-methyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methyl-butyric acid (2-anilinothiazol-4-yl)methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N3O5S/c1-15(2)21(27-22(28)16-10-19(30-3)12-20(11-16)31-4)23(29)32-13-18-14-33-24(26-18)25-17-8-6-5-7-9-17/h5-12,14-15,21H,13H2,1-4H3,(H,25,26)(H,27,28)/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IGNSEWARJPNZKO-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
469.16714214

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
469.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)OCC1=CSC(=N1)NC2=CC=CC=C2)NC(=O)C3=CC(=CC(=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)OCC1=CSC(=N1)NC2=CC=CC=C2)NC(=O)C3=CC(=CC(=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.16714214

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  24  8
1  25  8
16  18  8
16  19  8
18  22  8
19  21  8
20  24  8
21  23  8
22  23  8
26  29  8
26  30  8
29  31  8
30  32  8
31  33  8
32  33  8
11  7  5
8  20  8
8  25  8

$$$$