55936997
  -OEChem-04192404592D

 53 57  0     1  0  0  0  0  0999 V2000
    4.6783   -4.2945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    1.3890    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -5.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1460    5.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6152    4.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.7345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.4898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.3716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5189    0.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.5283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6353   -2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    2.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    4.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2435    2.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535    2.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1189    5.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -2.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279   -1.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7416   -2.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205   -1.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4859   -1.4597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -3.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320   -3.8125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139   -3.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -0.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    3.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795    2.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3072    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6195    2.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6857    5.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9285    5.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  2  0  0  0  0
  6 27  1  0  0  0  0
  6 33  1  0  0  0  0
  7 30  1  0  0  0  0
  7 33  1  0  0  0  0
 12  8  1  6  0  0  0
  8 14  1  0  0  0  0
  8 36  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 10 44  1  0  0  0  0
 11 24  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 26 28  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55936997

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
877

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWJEAAAwYAAAAAAAAEgB0AAAHgQQQAAADSzF3gezn5LIFAqsAydydHDC+LlhKjkJiL2+rJidZrKkuTu0MCps0ROOqCew0LMOIAABAAAEQABAAAIAAAiAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-3-methyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-3-methylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]amino]-3-methyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-[(1,1-diketo-1,2-benzothiazol-3-yl)amino]-3-methyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N4O5S2/c1-12(2)19(24-20-14-5-3-4-6-18(14)33(28,29)26-20)21(27)25-22-23-15(10-32-22)13-7-8-16-17(9-13)31-11-30-16/h3-10,12,19H,11H2,1-2H3,(H,24,26)(H,23,25,27)/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DLQXHMGIAFAZJB-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
484.08751210

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N4O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
484.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCO3)NC4=NS(=O)(=O)C5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCO3)NC4=NS(=O)(=O)C5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.08751210

> <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>
11  24  8
11  25  8
17  19  8
17  20  8
19  21  8
2  24  8
2  29  8
20  22  8
21  23  8
22  23  8
25  29  8
26  28  8
26  31  8
27  28  8
27  30  8
30  32  8
31  32  8
12  8  6

$$$$