6436135
  -OEChem-04232417012D

 57 59  0     0  0  0  0  0  0999 V2000
    7.7731    3.4018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -5.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -5.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -3.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551    3.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    6.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    5.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    6.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4641    4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -5.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -5.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    5.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451    6.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297    6.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763    5.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    4.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420    6.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    6.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -4.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -4.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -3.9739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -3.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -2.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -3.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8285    4.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -5.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -5.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -4.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -1.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010    1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -6.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    1.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -2.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010    0.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -1.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 52  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5 11  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 20  1  0  0  0  0
 14 39  1  0  0  0  0
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 18 22  1  0  0  0  0
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 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
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 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6436135

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAABgAWAAAAAwAAAAAAAAAAABwAAAHgQQCAAADwiF3gCyyZLIEgisAyXyXACC8KBhCjgIiBUwZJgIIDLgkZGEYAhklADoyAc/gAAPAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-[(E)-2-(4-cyclobutylthiazol-2-yl)vinyl]anilino]-2,2-diethyl-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-[(E)-2-(4-cyclobutyl-2-thiazolyl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-[(<I>E</I>)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]amino]-2,2-diethyl-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-[(E)-2-(4-cyclobutylthiazol-2-yl)vinyl]anilino]-2,2-diethyl-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+

> <PUBCHEM_IUPAC_INCHIKEY>
BZMKNPGKXJAIDV-VAWYXSNFSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
412.18206393

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)(CC(=O)NC1=CC=CC(=C1)C=CC2=NC(=CS2)C3CCC3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)(CC(=O)NC1=CC=CC(=C1)/C=C/C2=NC(=CS2)C3CCC3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.18206393

> <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>
1

> <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  18  8
11  16  8
23  26  8
23  27  8
25  26  8
25  28  8
27  29  8
28  29  8
5  11  8
5  18  8

$$$$