
 CHEMBL493402

 61 63  0  0  0  0  0  0  0  0999 V2000
    4.8589   -0.5635   -1.0347 C   0  0  0  0  0
    3.9967    0.2923   -1.9635 C   0  0  0  0  0
    3.2191   -0.5679   -2.9753 C   0  0  0  0  0
    2.1414   -1.4605   -2.3464 C   0  0  0  0  0
    1.3006   -2.1606   -3.3364 N   0  0  0  0  0
    0.3896   -3.1089   -2.6560 C   0  0  0  0  0
   -0.6906   -2.4673   -1.7488 C   0  0  0  0  0
   -1.4602   -1.3886   -2.4233 N   0  0  0  0  0
   -0.6387   -0.4883   -3.2689 C   0  0  0  0  0
    0.4203   -1.2442   -4.1039 C   0  0  0  0  0
   -2.4804   -0.7957   -1.6233 C   0  0  0  0  0
   -3.2987   -1.6413   -0.8357 C   0  0  0  0  0
   -4.3103   -1.1615    0.0048 C   0  0  0  0  0
   -4.5733    0.1953    0.0636 C   0  0  0  0  0
   -3.8333    1.0645   -0.7291 C   0  0  0  0  0
   -2.7950    0.5917   -1.5577 C   0  0  0  0  0
   -2.1294    1.4854   -2.3639 O   0  0  0  0  0
   -1.8146    2.7412   -1.7689 C   0  0  0  0  0
    3.1137    1.1191   -1.1252 N   0  0  0  0  0
    2.2756    2.4506   -1.6982 S   0  0  0  0  0
    1.9263    2.2524   -3.0850 O   0  0  0  0  0
    1.2630    2.7192   -0.6977 O   0  0  0  0  0
    3.4706    3.7547   -1.6138 C   0  0  0  0  0
    3.3632    4.7368   -0.6293 C   0  0  0  0  0
    4.2929    5.7773   -0.5953 C   0  0  0  0  0
    5.3236    5.8457   -1.5382 C   0  0  0  0  0
    5.4090    4.8715   -2.5355 C   0  0  0  0  0
    4.4744    3.8330   -2.5843 C   0  0  0  0  0
    6.1723    6.9054   -1.3766 O   0  0  0  0  0
    7.2027    7.0568   -2.3448 C   0  0  0  0  0
    4.2506   -1.1508   -0.3383 H   0  0  0  0  0
    5.5170    0.0717   -0.4313 H   0  0  0  0  0
    5.4893   -1.2529   -1.6061 H   0  0  0  0  0
    4.6760    0.9434   -2.5225 H   0  0  0  0  0
    3.9271   -1.2002   -3.5274 H   0  0  0  0  0
    2.7815    0.0956   -3.7235 H   0  0  0  0  0
    1.5336   -0.8774   -1.6487 H   0  0  0  0  0
    2.6572   -2.2197   -1.7449 H   0  0  0  0  0
    0.9752   -3.8277   -2.0693 H   0  0  0  0  0
   -0.1135   -3.7089   -3.4268 H   0  0  0  0  0
   -1.3431   -3.2935   -1.4510 H   0  0  0  0  0
   -0.2223   -2.0712   -0.8392 H   0  0  0  0  0
   -1.2820    0.0302   -3.9892 H   0  0  0  0  0
   -0.1187    0.2472   -2.6454 H   0  0  0  0  0
   -0.1007   -1.8395   -4.8666 H   0  0  0  0  0
    1.0139   -0.5246   -4.6772 H   0  0  0  0  0
   -3.1868   -2.7197   -0.8823 H   0  0  0  0  0
   -4.9008   -1.8588    0.5925 H   0  0  0  0  0
   -5.3680    0.5755    0.6988 H   0  0  0  0  0
   -4.0943    2.1179   -0.7098 H   0  0  0  0  0
   -0.9842    3.1768   -2.3325 H   0  0  0  0  0
   -2.6627    3.4274   -1.8533 H   0  0  0  0  0
   -1.5012    2.6361   -0.7248 H   0  0  0  0  0
    2.6759    0.7039   -0.3030 H   0  0  0  0  0
    2.5622    4.7096    0.1057 H   0  0  0  0  0
    4.2116    6.5467    0.1693 H   0  0  0  0  0
    6.1854    4.8941   -3.2931 H   0  0  0  0  0
    4.5327    3.0970   -3.3824 H   0  0  0  0  0
    7.7980    7.9309   -2.0649 H   0  0  0  0  0
    6.7813    7.2418   -3.3384 H   0  0  0  0  0
    7.8710    6.1895   -2.3532 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 15 16  2  0  0  0
 15 50  1  0  0  0
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 17 18  1  0  0  0
 18 51  1  0  0  0
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 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL493402

>  <PubChem CID>
42635389

>  <Formula>
C22H31N3O4S

>  <Molecular Weight>
433.567000

>  <IUPAC Name>
4-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CCN1CCN(CC1)C2=CC=CC=C2OC)NS(=O)(=O)C3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CC(CCN1CCN(CC1)C2=CC=CC=C2OC)NS(=O)(=O)C3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C22H31N3O4S/c1-18(23-30(26,27)20-10-8-19(28-2)9-11-20)12-13-24-14-16-25(17-15-24)21-6-4-5-7-22(21)29-3/h4-11,18,23H,12-17H2,1-3H3

>  <InChI Key>
AKVGJPMPJJAWLP-UHFFFAOYSA-N

