45781651
  -OEChem-04252402112D

 63 65  0     1  0  0  0  0  0999 V2000
    7.2437    0.4059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6221    4.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    1.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0398    5.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -5.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    2.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    3.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141    3.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    4.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    4.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    5.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4410    6.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    0.9327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.6227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5294    1.0843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    3.6728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8746    6.9395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
45781651

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
719

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADSzF3gaz15LIFAisAyVydACC+KllKjkJiLW+bNiMZ7LkvbuUMSht1xfI6ae66JyOCAABCAAAAAAQAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-1-[[4-(4-acetamidophenyl)thiazol-2-yl]carbamoyl]-2-methyl-propyl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-[[4-(4-acetamidophenyl)-2-thiazolyl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>)-1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S)-1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S)-1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-1-[[4-(4-acetamidophenyl)thiazol-2-yl]carbamoyl]-2-methyl-propyl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28N4O5S/c1-14(2)22(28-23(31)17-10-19(33-4)12-20(11-17)34-5)24(32)29-25-27-21(13-35-25)16-6-8-18(9-7-16)26-15(3)30/h6-14,22H,1-5H3,(H,26,30)(H,28,31)(H,27,29,32)/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QVFOENWDPNPKQD-QFIPXVFZSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
496.17804118

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
496.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C)NC(=O)C3=CC(=CC(=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C)NC(=O)C3=CC(=CC(=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.17804118

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  18  8
1  26  8
17  19  8
17  20  8
19  23  8
20  22  8
21  26  8
22  25  8
23  25  8
24  27  8
24  28  8
27  30  8
28  31  8
29  30  8
29  31  8
12  7  5
9  18  8
9  21  8

$$$$