55942758
  -OEChem-05122423052D

 56 60  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
    6.6353   -2.2726    0.0000 C   0  0  2  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
    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
    6.2781   -0.5778    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
    3.7320   -2.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -2.8107    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
    7.5673    0.5789    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
    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
    7.5701    2.1970    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
   10.0378    4.0538    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
    7.0494   -2.7341    0.0000 H   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
    8.1402   -1.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825   -1.4912    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
    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
    7.8202   -3.2248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6957   -3.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431   -2.3966    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   -1.8698    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
    7.3795    2.7870    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
   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 20  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  6 30  1  0  0  0  0
  6 34  1  0  0  0  0
  7 31  1  0  0  0  0
  7 34  1  0  0  0  0
 13  8  1  6  0  0  0
  8 17  1  0  0  0  0
  8 39  1  0  0  0  0
  9 17  2  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 10 46  1  0  0  0  0
 11 23  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  6  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 32  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55942758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
894

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWJEAAAwYAAAAAAAAEgB0AAAHgQQQAAADSzF3gezn5LIFAqsAydydHDC+LlhKjkJiL2+rJidZrKkuTu0MCps0ROOqCe40LMOIAABAAAEQABAAAIAAAiAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<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-methylpentanamide

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-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-pentanamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N4O5S2/c1-3-13(2)20(25-21-15-6-4-5-7-19(15)34(29,30)27-21)22(28)26-23-24-16(11-33-23)14-8-9-17-18(10-14)32-12-31-17/h4-11,13,20H,3,12H2,1-2H3,(H,25,27)(H,24,26,28)/t13-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IAPLZYFRIQVJGC-RBZFPXEDSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
498.10316216

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N4O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
498.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(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@H](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>
498.10316216

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  23  8
11  26  8
12  15  6
18  20  8
18  21  8
2  23  8
2  28  8
20  22  8
21  24  8
22  25  8
24  25  8
26  28  8
27  29  8
27  32  8
29  30  8
30  31  8
31  33  8
32  33  8
13  8  6

$$$$