53677110
  -OEChem-05102411462D

 44 45  0     0  0  0  0  0  0999 V2000
    3.6377    1.2071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500    1.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147   -0.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    3.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -0.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010    1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8521    0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2100    2.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5920    0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6605    0.3595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4417    0.7576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0437    1.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7997    2.0176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016    2.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204    2.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0023    0.4987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1816    0.1155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    2.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    3.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    3.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -3.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -3.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -4.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  1  0  0  0  0
  4 44  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53677110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQQCAAADESB2AAyiYLABgiMAiHSWACDAIBlCBkIiBEATMgIJjrgtZmGcYhmxAHo+ceYvwqOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-benzamido-4-tert-butoxycarbonyl-3-methyl-thiophene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-benzamido-3-methyl-4-[(2-methylpropan-2-yl)oxy-oxomethyl]-2-thiophenecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-benzamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-benzamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-benzamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-benzamido-4-tert-butoxycarbonyl-3-methyl-2-thenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19NO5S/c1-10-12(17(23)24-18(2,3)4)15(25-13(10)16(21)22)19-14(20)11-8-6-5-7-9-11/h5-9H,1-4H3,(H,19,20)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
BDYMESMVTLZMHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
361.09839388

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1C(=O)OC(C)(C)C)NC(=O)C2=CC=CC=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C(=O)OC(C)(C)C)NC(=O)C2=CC=CC=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.09839388

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  15  8
1  16  8
12  13  8
12  15  8
13  16  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$