70688174
  -OEChem-04262413332D

 55 59  0     0  0  0  0  0  0999 V2000
    7.7698   -1.8171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -1.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -3.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3183    1.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5001   -0.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301    0.8162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9554   -0.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5060   -0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1424    2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5397    3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -3.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -1.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3360    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547   -1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -3.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3998    0.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4861   -0.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8686    1.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1392    1.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498   -0.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6792   -1.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4187   -0.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    0.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8665   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7470    2.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261    2.4709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.3160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7897    4.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793    3.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -2.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -2.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -0.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -1.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0774   -4.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -3.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0530   -1.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 40  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
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  8 27  1  0  0  0  0
  8 28  2  0  0  0  0
  9 11  1  0  0  0  0
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  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
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 11 37  1  0  0  0  0
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 17 18  2  0  0  0  0
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 21 51  1  0  0  0  0
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 23 29  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70688174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YIAABIAAAAAB0AAAHgQQAAAADAzl3gawx5PIFAisAyVyVACC+KBnKjgIiLW+/NgNZqLksbuWOCrl1BHq6Iew0BIOIAABAAAAQCBAAAIAAACAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)thiazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1-piperazinyl)phenyl]-4-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dihydro-2<I>H</I>-1,5-benzodioxepin-7-yl)-<I>N</I>-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazinophenyl)thiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N4O3S/c28-22(25-17-4-1-2-5-19(17)27-10-8-24-9-11-27)18-15-31-23(26-18)16-6-7-20-21(14-16)30-13-3-12-29-20/h1-2,4-7,14-15,24H,3,8-13H2,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
KDNIZIUZWWCUAS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
436.15691181

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(C=C(C=C2)C3=NC(=CS3)C(=O)NC4=CC=CC=C4N5CCNCC5)OC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(C=C(C=C2)C3=NC(=CS3)C(=O)NC4=CC=CC=C4N5CCNCC5)OC1

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.15691181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  28  8
1  31  8
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
22  23  8
22  26  8
23  29  8
25  26  8
25  30  8
27  31  8
29  30  8
8  27  8
8  28  8

$$$$