53316398
  -OEChem-04262413382D

 57 59  0     1  0  0  0  0  0999 V2000
    5.3560    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    9.1856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014    5.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1284    6.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7120    7.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8560   11.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    5.4269    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.2436    3.8089    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.1284    8.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    5.5314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8368    4.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259    4.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    3.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069    6.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    6.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    6.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    6.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    7.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    6.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    6.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    7.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796    5.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    8.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501    6.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    6.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501    7.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1822    6.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1822    7.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    8.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120    7.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    6.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    5.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    4.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    4.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    4.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672    3.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953    3.4326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    6.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496    6.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    3.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    2.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    2.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    6.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    7.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    7.4810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633    8.6691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    5.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    5.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132    8.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    9.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3210    8.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929   11.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   11.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 57  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  5 32  2  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 30  1  0  0  0  0
  9 32  1  0  0  0  0
  9 54  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  6  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 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
 27 51  1  0  0  0  0
 28 31  2  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316398

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAEAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAFgB0AAAHwAQCAAADCzhmA4yzoPABECIAqxS2ACCCAAlIgAIiAGPbMkOZjLEtbufOyjk1BHY6YeY/f7OiAABAAAAEAAQAAIAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[5-[[(2S)-2-(4-fluorophenyl)-4-methyl-piperazin-1-yl]methyl]-3-furyl]-3H-1,3-benzoxazol-2-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
6-[5-[[(2S)-2-(4-fluorophenyl)-4-methyl-1-piperazinyl]methyl]-3-furanyl]-3H-1,3-benzoxazol-2-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[5-[[(2<I>S</I>)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]methyl]furan-3-yl]-3<I>H</I>-1,3-benzoxazol-2-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
6-[5-[[(2S)-2-(4-fluorophenyl)-4-methylpiperazin-1-yl]methyl]furan-3-yl]-3H-1,3-benzoxazol-2-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[5-[[(2S)-2-(4-fluorophenyl)-4-methyl-piperazin-1-yl]methyl]furan-3-yl]-3H-1,3-benzoxazol-2-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[5-[[(2S)-2-(4-fluorophenyl)-4-methyl-piperazino]methyl]-3-furyl]-3H-1,3-benzoxazol-2-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22FN3O3.ClH.H2O/c1-26-8-9-27(21(13-26)15-2-5-18(24)6-3-15)12-19-10-17(14-29-19)16-4-7-20-22(11-16)30-23(28)25-20;;/h2-7,10-11,14,21H,8-9,12-13H2,1H3,(H,25,28);1H;1H2/t21-;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
BQBQAWXALAGUIW-GHVWMZMZSA-N

> <PUBCHEM_EXACT_MASS>
461.1517621

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25ClFN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
461.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(C(C1)C2=CC=C(C=C2)F)CC3=CC(=CO3)C4=CC5=C(C=C4)NC(=O)O5.O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN([C@H](C1)C2=CC=C(C=C2)F)CC3=CC(=CO3)C4=CC5=C(C=C4)NC(=O)O5.O.Cl

> <PUBCHEM_CACTVS_TPSA>
59

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.1517621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  6
15  18  8
15  19  8
17  20  8
18  22  8
19  23  8
20  21  8
21  24  8
22  25  8
23  25  8
26  27  8
26  28  8
27  29  8
28  31  8
29  30  8
3  17  8
3  24  8
30  31  8
4  29  8
4  32  8
9  30  8
9  32  8

$$$$