55942555
  -OEChem-05142401002D

 56 59  0     1  0  0  0  0  0999 V2000
    6.5659    1.3232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2250    0.8847    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494    1.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4613    2.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    0.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8520   -0.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8520   -2.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604    1.4277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7305   -0.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3941   -0.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7414   -0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292   -1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1427    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077   -0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1737   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9058   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0397   -0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2032    0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9058   -1.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1737   -1.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0397   -2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4356   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4004    1.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3770    0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8126    1.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821    0.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303   -0.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8117   -1.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276   -1.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937   -1.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8308   -0.7395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4783   -0.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    2.5941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290   -0.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    2.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -0.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0397    0.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6639    1.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368   -2.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0397   -2.9377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8965   -1.7324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8965   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    2.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    2.2157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.3496    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 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  6 26  1  0  0  0  0
  6 32  1  0  0  0  0
  7 29  1  0  0  0  0
  7 32  1  0  0  0  0
  8 25  1  0  0  0  0
  8 33  1  0  0  0  0
 12  9  1  6  0  0  0
  9 36  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 43  1  0  0  0  0
 11 18  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  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 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 22 27  2  0  0  0  0
 22 30  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55942555

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
769

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB0AAAHgQQQAAADSzF3gezn5LIFAqsAyVydHDC+LlhKjkJiL22rJidZrKkuRu0MCps0RMOqCew0LMOIIABAAAAQABBAAIAAACAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-butanamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O6S2/c1-13(2)20(25-33(27,28)16-7-5-15(29-3)6-8-16)21(26)24-22-23-17(11-32-22)14-4-9-18-19(10-14)31-12-30-18/h4-11,13,20,25H,12H2,1-3H3,(H,23,24,26)/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NFOXIXGRPMONQZ-FQEVSTJZSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
489.10282781

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
489.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCO3)NS(=O)(=O)C4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCO3)NS(=O)(=O)C4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.10282781

> <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  18  8
11  21  8
17  19  8
17  20  8
19  23  8
2  18  8
2  28  8
20  24  8
21  28  8
22  27  8
22  30  8
23  25  8
24  25  8
26  27  8
26  29  8
29  31  8
30  31  8
12  9  6

$$$$