
 SMR000060793

 64 67  0  0  0  0  0  0  0  0999 V2000
    0.9925   -2.4090    1.1763 C   0  0  0  0  0
   -0.1865   -2.8376    2.0933 C   0  0  0  0  0
    0.3253   -3.3891    3.3629 N   0  0  0  0  0
    1.2852   -2.5026    4.0440 C   0  0  0  0  0
    2.4400   -2.1657    3.0688 C   0  0  0  0  0
    2.0133   -1.5231    1.7978 N   0  0  0  0  0
    1.4819   -0.1515    1.9747 C   0  0  0  0  0
    2.4957    0.8761    2.5413 C   0  0  0  0  0
    2.0026    2.3232    2.3685 C   0  0  0  0  0
    0.7548    2.4583    3.0679 O   0  0  0  0  0
    0.1935    3.7050    3.0710 C   0  0  0  0  0
    0.9039    4.9061    3.0565 C   0  0  0  0  0
    0.2197    6.1255    3.0906 C   0  0  0  0  0
   -1.1778    6.1398    3.1467 C   0  0  0  0  0
   -1.8958    4.9434    3.1658 C   0  0  0  0  0
   -1.2034    3.7293    3.1473 C   0  0  0  0  0
   -2.0270    7.7055    3.1040 S   0  0  0  0  0
   -1.2141    8.6027    2.3119 O   0  0  0  0  0
   -3.4141    7.4618    2.7706 O   0  0  0  0  0
   -1.9467    8.1978    4.7278 N   0  0  0  0  0
   -1.9247    9.6728    4.9701 C   0  0  0  0  0
   -3.3389   10.2540    5.0068 C   0  0  0  0  0
   -4.1264    9.6054    6.0162 O   0  0  0  0  0
   -4.2484    8.2051    5.7292 C   0  0  0  0  0
   -2.8743    7.5187    5.6865 C   0  0  0  0  0
    2.7004    0.6692    3.9500 O   0  0  0  0  0
   -0.5967   -4.1155    4.1246 C   0  0  0  0  0
   -1.0538   -5.3394    3.5976 C   0  0  0  0  0
   -1.9169   -6.1796    4.3068 C   0  0  0  0  0
   -2.3548   -5.8120    5.5725 C   0  0  0  0  0
   -1.9372   -4.6018    6.1208 C   0  0  0  0  0
   -1.0702   -3.7640    5.4041 C   0  0  0  0  0
   -0.7138   -2.5681    5.9758 O   0  0  0  0  0
    1.5104   -3.3189    0.8428 H   0  0  0  0  0
    0.5992   -1.9469    0.2627 H   0  0  0  0  0
   -0.7832   -3.5755    1.5444 H   0  0  0  0  0
   -0.8384   -1.9791    2.2967 H   0  0  0  0  0
    0.8019   -1.5760    4.3734 H   0  0  0  0  0
    1.7147   -3.0030    4.9200 H   0  0  0  0  0
    3.2098   -1.5781    3.5749 H   0  0  0  0  0
    2.9478   -3.1047    2.8067 H   0  0  0  0  0
    0.5844   -0.1606    2.6026 H   0  0  0  0  0
    1.1796    0.2058    0.9817 H   0  0  0  0  0
    3.4642    0.7653    2.0403 H   0  0  0  0  0
    1.8640    2.5625    1.3079 H   0  0  0  0  0
    2.7571    2.9828    2.8094 H   0  0  0  0  0
    1.9884    4.9315    3.0372 H   0  0  0  0  0
    0.7812    7.0577    3.0712 H   0  0  0  0  0
   -2.9827    4.9433    3.1916 H   0  0  0  0  0
   -1.7572    2.7933    3.1736 H   0  0  0  0  0
   -1.3106   10.1886    4.2266 H   0  0  0  0  0
   -1.4368    9.8299    5.9405 H   0  0  0  0  0
   -3.2934   11.3178    5.2610 H   0  0  0  0  0
   -3.8433   10.1628    4.0383 H   0  0  0  0  0
   -4.8555    7.7598    6.5240 H   0  0  0  0  0
   -4.8025    8.0840    4.7931 H   0  0  0  0  0
   -2.4078    7.5737    6.6775 H   0  0  0  0  0
   -2.9842    6.4576    5.4468 H   0  0  0  0  0
    1.8649    0.9283    4.3844 H   0  0  0  0  0
   -0.6917   -5.6691    2.6262 H   0  0  0  0  0
   -2.2269   -7.1261    3.8724 H   0  0  0  0  0
   -3.0154   -6.4683    6.1325 H   0  0  0  0  0
   -2.2927   -4.3273    7.1091 H   0  0  0  0  0
   -1.1317   -2.5052    6.8486 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 26  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  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 47  1  0  0  0
 13 14  2  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 50  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 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
SMR000060793

>  <PubChem CID>
2999575

>  <Formula>
C23H31N3O6S

>  <Molecular Weight>
477.576000

>  <IUPAC Name>
2-[4-[2-hydroxy-3-(4-morpholin-4-ylsulfonylphenoxy)propyl]piperazin-1-yl]phenol

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CN(CCN1CC(COC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)O)C4=CC=CC=C4O

>  <Isomeric SMILES>
C1CN(CCN1CC(COC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)O)C4=CC=CC=C4O

>  <InChI Std. ID>
InChI=1S/C23H31N3O6S/c27-19(17-24-9-11-25(12-10-24)22-3-1-2-4-23(22)28)18-32-20-5-7-21(8-6-20)33(29,30)26-13-15-31-16-14-26/h1-8,19,27-28H,9-18H2

>  <InChI Key>
FNAQITQLNSNPNB-UHFFFAOYSA-N

