
 SMR000060792

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.0535   -1.0388    3.4483 C   0  0  0  0  0
    0.1528   -2.3119    2.5742 C   0  0  0  0  0
   -0.9707   -2.4008    1.6010 N   0  0  0  0  0
   -1.2993   -1.1358    0.9081 C   0  0  0  0  0
   -1.3084    0.0801    1.8673 C   0  0  0  0  0
   -0.0816    0.2339    2.6941 N   0  0  0  0  0
    1.0929    0.5114    1.8303 C   0  0  0  0  0
    2.4386    0.7911    2.5339 C   0  0  0  0  0
    2.3711    1.9799    3.4972 C   0  0  0  0  0
    3.6845    2.1281    4.0637 O   0  0  0  0  0
    4.1206    3.4010    4.2948 C   0  0  0  0  0
    3.3013    4.5189    4.4571 C   0  0  0  0  0
    3.8708    5.7858    4.6063 C   0  0  0  0  0
    5.2619    5.9235    4.6163 C   0  0  0  0  0
    6.0871    4.8001    4.5510 C   0  0  0  0  0
    5.5099    3.5416    4.3794 C   0  0  0  0  0
    5.9733    7.5501    4.7135 S   0  0  0  0  0
    5.0238    8.3940    5.4090 O   0  0  0  0  0
    7.3371    7.4249    5.1723 O   0  0  0  0  0
    5.9950    8.0084    3.0747 N   0  0  0  0  0
    5.9688    9.4784    2.8068 C   0  0  0  0  0
    7.3725   10.0802    2.8915 C   0  0  0  0  0
    8.2560    9.4370    1.9602 O   0  0  0  0  0
    8.3694    8.0388    2.2601 C   0  0  0  0  0
    7.0042    7.3397    2.1934 C   0  0  0  0  0
    2.9404   -0.3794    3.1917 O   0  0  0  0  0
   -0.8880   -3.5649    0.8057 C   0  0  0  0  0
   -0.7266   -3.5462   -0.5889 C   0  0  0  0  0
   -0.6108   -4.7282   -1.3305 C   0  0  0  0  0
   -0.6723   -5.9621   -0.6942 C   0  0  0  0  0
   -0.8554   -6.0124    0.6829 C   0  0  0  0  0
   -0.9629   -4.8274    1.4193 C   0  0  0  0  0
   -0.8285   -1.1374    4.0971 H   0  0  0  0  0
    0.8919   -0.9920    4.1487 H   0  0  0  0  0
    0.1422   -3.1714    3.2544 H   0  0  0  0  0
    1.1120   -2.3304    2.0422 H   0  0  0  0  0
   -0.5829   -0.9248    0.1073 H   0  0  0  0  0
   -2.2941   -1.2218    0.4530 H   0  0  0  0  0
   -1.4818    0.9976    1.2918 H   0  0  0  0  0
   -2.1704   -0.0075    2.5432 H   0  0  0  0  0
    0.8585    1.4018    1.2315 H   0  0  0  0  0
    1.2624   -0.3034    1.1182 H   0  0  0  0  0
    3.1806    1.0220    1.7590 H   0  0  0  0  0
    1.6734    1.7937    4.3197 H   0  0  0  0  0
    2.0566    2.8611    2.9261 H   0  0  0  0  0
    2.2188    4.4352    4.4674 H   0  0  0  0  0
    3.2272    6.6578    4.7016 H   0  0  0  0  0
    7.1689    4.8957    4.6022 H   0  0  0  0  0
    6.1476    2.6649    4.2904 H   0  0  0  0  0
    5.2788    9.9919    3.4823 H   0  0  0  0  0
    5.5711    9.6114    1.7925 H   0  0  0  0  0
    7.3347   11.1414    2.6262 H   0  0  0  0  0
    7.7901   10.0019    3.9014 H   0  0  0  0  0
    9.0414    7.5974    1.5169 H   0  0  0  0  0
    8.8491    7.9231    3.2368 H   0  0  0  0  0
    6.6173    7.3916    1.1682 H   0  0  0  0  0
    7.1057    6.2790    2.4337 H   0  0  0  0  0
    3.6320   -0.0608    3.8037 H   0  0  0  0  0
   -0.6564   -2.6143   -1.1386 H   0  0  0  0  0
   -0.4676   -4.6774   -2.4068 H   0  0  0  0  0
   -0.5829   -6.8790   -1.2693 H   0  0  0  0  0
   -0.9185   -6.9713    1.1897 H   0  0  0  0  0
   -1.1284   -4.8974    2.4915 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 26  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 49  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
SMR000060792

>  <PubChem CID>
2998389

>  <Formula>
C23H31N3O5S

>  <Molecular Weight>
461.577000

>  <IUPAC Name>
1-(4-morpholin-4-ylsulfonylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN1CC(COC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)O)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1CC(COC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H31N3O5S/c27-21(18-24-10-12-25(13-11-24)20-4-2-1-3-5-20)19-31-22-6-8-23(9-7-22)32(28,29)26-14-16-30-17-15-26/h1-9,21,27H,10-19H2

>  <InChI Key>
AZQAZYFKYDDSGJ-UHFFFAOYSA-N

