66859199
  -OEChem-05102401082D

 57 59  0     0  0  0  0  0  0999 V2000
    7.3301   -1.6920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3007   -3.1865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1097   -1.7853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788   -3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788   -2.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6856   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7734   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    2.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    2.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    2.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    2.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    4.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    3.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    3.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    4.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407   -0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -0.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -4.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -4.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -3.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1192   -4.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9377   -4.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2520   -4.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382   -3.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3900   -2.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7085   -1.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  8 51  1  0  0  0  0
  9 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66859199

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAAAB4AAAHgQQAAAADEzl1gaz+ZPIFAisASZifACC8alhCjgBmDQ4ZJmKIGLg0dGPJAholQLYyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl N-[6-[(4,5-dimethylthiazol-2-yl)sulfanylmethyl]-4-morpholino-2-pyridyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[6-[[(4,5-dimethyl-2-thiazolyl)thio]methyl]-4-(4-morpholinyl)-2-pyridinyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl <I>N</I>-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-morpholin-4-ylpyridin-2-yl]carbamate

> <PUBCHEM_IUPAC_NAME>
tert-butyl N-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-morpholin-4-ylpyridin-2-yl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl N-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-morpholin-4-yl-pyridin-2-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[6-[[(4,5-dimethylthiazol-2-yl)thio]methyl]-4-morpholino-2-pyridyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28N4O3S2/c1-13-14(2)29-19(21-13)28-12-15-10-16(24-6-8-26-9-7-24)11-17(22-15)23-18(25)27-20(3,4)5/h10-11H,6-9,12H2,1-5H3,(H,22,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
RYWFHJRKMUQPPU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
436.16028312

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
436.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)SCC2=NC(=CC(=C2)N3CCOCC3)NC(=O)OC(C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)SCC2=NC(=CC(=C2)N3CCOCC3)NC(=O)OC(C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.16028312

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14  15  8
14  16  8
15  18  8
16  19  8
2  25  8
2  26  8
26  27  8
7  18  8
7  19  8
9  25  8
9  27  8

$$$$