46907732
  -OEChem-05092423182D

 49 53  0     0  0  0  0  0  0999 V2000
    6.9554   -1.1697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -2.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -4.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3360   -0.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0423    3.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5230    2.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361   -1.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1424    1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456    2.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    4.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547   -2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237    3.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698   -2.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -2.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -3.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -2.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -4.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -4.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7761    2.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2486    0.6359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1623    1.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892    2.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5461    1.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892   -0.5532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9323   -0.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298    1.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3161    0.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4254    3.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5773    4.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1594    4.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9011   -3.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -1.5341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -4.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -2.8022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -3.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -4.7097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -4.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7 14  2  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
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 16 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 22 27  2  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46907732

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWLAAAA8QAAABIAAAAAB8AAAHgQQAAAADQTh2wY9l5fJlAikAjJnZAAC+K3xOrhJ2Yw++IiNbiLkuRuWOCKt0BPK6CeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)-1-piperidyl]thiazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)-1-piperidinyl]thiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(3,4-dihydro-2<I>H</I>-1,5-benzodioxepin-7-yl)-2-[4-(1<I>H</I>-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole

> <PUBCHEM_IUPAC_NAME>
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidino]thiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4O2S/c1-10-25-16-3-2-15(12-17(16)26-11-1)18-13-23-20(27-18)24-8-4-14(5-9-24)19-21-6-7-22-19/h2-3,6-7,12-14H,1,4-5,8-11H2,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
MIXAGCVUQSGXFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
382.14634713

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
382.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(C=C(C=C2)C3=CN=C(S3)N4CCC(CC4)C5=NC=CN5)OC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(C=C(C=C2)C3=CN=C(S3)N4CCC(CC4)C5=NC=CN5)OC1

> <PUBCHEM_CACTVS_TPSA>
91.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.14634713

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  14  8
1  16  8
15  17  8
16  18  8
19  20  8
19  22  8
20  21  8
21  23  8
22  27  8
23  27  8
5  13  8
5  15  8
6  13  8
6  17  8
7  14  8
7  18  8

$$$$