71490868
  -OEChem-05112408542D

 56 58  0     1  0  0  0  0  0999 V2000
    4.7906    1.8873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -3.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    0.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    1.9806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3022    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0343   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0343   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    1.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    3.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    2.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668    3.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7697    3.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6449    2.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2463    3.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2463    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6449    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    2.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4143   -2.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -2.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6543   -2.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0343   -1.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6543   -1.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0343   -0.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0343   -0.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143   -1.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0343   -1.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    1.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -1.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -0.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -2.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -1.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -2.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -4.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  1  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  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 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71490868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQAAAADGzF3gazn5PIFAisAyVyfACC+KlhKjkJiDW+LJiMZrKkuTucMChs1xOIqCeY2IMOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl (2R)-2-[[4-(4-methoxyphenyl)thiazol-2-yl]carbamoyl]piperidine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[[[4-(4-methoxyphenyl)-2-thiazolyl]amino]-oxomethyl]-1-piperidinecarboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl (2<I>R</I>)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
tert-butyl (2R)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl (2R)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[[4-(4-methoxyphenyl)thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N3O4S/c1-21(2,3)28-20(26)24-12-6-5-7-17(24)18(25)23-19-22-16(13-29-19)14-8-10-15(27-4)11-9-14/h8-11,13,17H,5-7,12H2,1-4H3,(H,22,23,25)/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JVSGAJZGYXALOR-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
417.17222752

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
417.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)N1CCCCC1C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.17222752

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1  20  8
1  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
8  20  8
8  21  8
9  14  5

$$$$