
 CHEMBL2037432

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.0456    2.1444   -0.8407 C   0  0  0  0  0
   -0.1386    1.7465    0.0427 C   0  0  0  0  0
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    0.0802   -0.5931   -0.5969 C   0  0  0  0  0
    1.2762   -0.2760   -1.4968 C   0  0  0  0  0
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    4.4908    1.3433   -1.6901 C   0  0  0  0  0
    5.4903    1.6663   -2.6132 C   0  0  0  0  0
    5.1442    2.0022   -3.9169 C   0  0  0  0  0
    3.8080    2.0193   -4.3036 C   0  0  0  0  0
    2.8098    1.6961   -3.3780 C   0  0  0  0  0
    6.3723    2.3958   -5.0558 Cl  0  0  0  0  0
    2.6681    0.7049    0.2180 O   0  0  0  0  0
   -1.9805    0.2327    0.4057 C   0  0  0  0  0
   -2.9534   -0.8032   -0.1801 C   0  0  0  0  0
   -3.4825   -0.4726   -1.5802 C   0  0  0  0  0
   -4.3015    0.8191   -1.6247 C   0  0  0  0  0
   -4.8175    1.0868   -3.0055 C   0  0  0  0  0
   -5.9488    0.6078   -3.4745 N   0  0  0  0  0
   -6.1346    1.0333   -4.7800 C   0  0  0  0  0
   -7.2322    0.7154   -5.6057 C   0  0  0  0  0
   -7.2898    1.2153   -6.9111 C   0  0  0  0  0
   -6.2710    2.0267   -7.4005 C   0  0  0  0  0
   -5.1723    2.3580   -6.6016 C   0  0  0  0  0
   -5.1244    1.8492   -5.2931 C   0  0  0  0  0
   -3.9192    2.0742   -4.0855 S   0  0  0  0  0
    0.6521    2.4973   -1.8024 H   0  0  0  0  0
    1.5569    2.9966   -0.3746 H   0  0  0  0  0
   -0.8363    2.5936    0.0606 H   0  0  0  0  0
    0.1955    1.5924    1.0764 H   0  0  0  0  0
    0.4287   -0.9282    0.3878 H   0  0  0  0  0
   -0.4425   -1.4419   -1.0512 H   0  0  0  0  0
    1.9512   -1.1417   -1.4951 H   0  0  0  0  0
    0.9092   -0.1617   -2.5250 H   0  0  0  0  0
    4.7915    1.0811   -0.6772 H   0  0  0  0  0
    6.5318    1.6496   -2.3041 H   0  0  0  0  0
    3.5341    2.2803   -5.3222 H   0  0  0  0  0
    1.7739    1.7139   -3.7110 H   0  0  0  0  0
    1.9924    0.4506    0.8642 H   0  0  0  0  0
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   -1.6303   -0.1214    1.3844 H   0  0  0  0  0
   -3.8029   -0.9058    0.5069 H   0  0  0  0  0
   -2.4740   -1.7887   -0.2094 H   0  0  0  0  0
   -4.1103   -1.3089   -1.9153 H   0  0  0  0  0
   -2.6495   -0.4186   -2.2919 H   0  0  0  0  0
   -3.7076    1.6721   -1.2790 H   0  0  0  0  0
   -5.1553    0.7344   -0.9409 H   0  0  0  0  0
   -8.0243    0.0820   -5.2194 H   0  0  0  0  0
   -8.1378    0.9662   -7.5446 H   0  0  0  0  0
   -6.3276    2.4090   -8.4175 H   0  0  0  0  0
   -4.3775    2.9912   -6.9835 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
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 12 39  1  0  0  0
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 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
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 18 47  1  0  0  0
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 19 27  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 26  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2037432

>  <PubChem CID>
60167309

>  <Formula>
C22H25ClN2OS

>  <Molecular Weight>
400.965000

>  <IUPAC Name>
1-[4-(1,3-benzothiazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCCC3=NC4=CC=CC=C4S3

>  <Isomeric SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCCC3=NC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C22H25ClN2OS/c23-18-10-8-17(9-11-18)22(26)12-15-25(16-13-22)14-4-3-7-21-24-19-5-1-2-6-20(19)27-21/h1-2,5-6,8-11,26H,3-4,7,12-16H2

>  <InChI Key>
CZOXEMUHIJZXSF-UHFFFAOYSA-N

