
 CHEMBL64167

 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.0355   -7.9590   -3.1110 C   0  0  0  0  0
    0.2073   -7.7204   -3.8013 N   0  0  0  0  0
    1.3319   -7.1541   -3.1694 C   0  0  0  0  0
    2.4250   -7.0268   -4.0251 C   0  0  0  0  0
    3.6285   -6.4954   -3.5888 C   0  0  0  0  0
    3.7371   -6.0746   -2.2551 C   0  0  0  0  0
    2.6311   -6.2071   -1.3923 C   0  0  0  0  0
    1.4222   -6.7458   -1.8465 C   0  0  0  0  0
    5.0392   -5.5033   -1.7411 C   0  0  0  0  0
    6.0062   -6.6081   -1.2776 C   0  0  0  0  0
    7.2329   -6.0835   -0.6504 N   0  0  0  0  0
    8.0498   -7.1854   -0.0766 C   0  0  0  0  0
    8.8020   -8.0762   -1.1004 C   0  0  0  0  0
    9.5828   -7.2444   -2.0427 N   0  0  0  0  0
    8.7922   -6.1736   -2.6734 C   0  0  0  0  0
    8.0978   -5.3218   -1.5850 C   0  0  0  0  0
   10.4535   -7.9818   -2.8560 C   0  0  0  0  0
   11.5829   -8.5805   -2.2740 C   0  0  0  0  0
   12.5035   -9.3049   -3.0368 C   0  0  0  0  0
   12.3061   -9.4529   -4.4052 C   0  0  0  0  0
   11.1921   -8.8741   -5.0053 C   0  0  0  0  0
   10.2789   -8.1419   -4.2373 C   0  0  0  0  0
    2.0327   -7.6243   -5.6433 S   0  0  0  0  0
    0.3845   -8.0462   -5.1385 C   0  0  0  0  0
   -0.4305   -8.5486   -5.8952 O   0  0  0  0  0
   -0.8630   -8.6585   -2.2874 H   0  0  0  0  0
   -1.7806   -8.3912   -3.7852 H   0  0  0  0  0
   -1.4238   -7.0128   -2.7221 H   0  0  0  0  0
    4.4676   -6.4070   -4.2733 H   0  0  0  0  0
    2.7101   -5.8857   -0.3544 H   0  0  0  0  0
    0.5854   -6.8337   -1.1623 H   0  0  0  0  0
    4.8332   -4.8102   -0.9154 H   0  0  0  0  0
    5.4833   -4.9003   -2.5416 H   0  0  0  0  0
    6.2317   -7.2788   -2.1152 H   0  0  0  0  0
    5.4762   -7.2183   -0.5334 H   0  0  0  0  0
    7.4286   -7.8169    0.5707 H   0  0  0  0  0
    8.7939   -6.7283    0.5897 H   0  0  0  0  0
    9.4543   -8.7545   -0.5373 H   0  0  0  0  0
    8.0852   -8.6943   -1.6559 H   0  0  0  0  0
    9.4485   -5.5157   -3.2561 H   0  0  0  0  0
    8.0379   -6.5891   -3.3522 H   0  0  0  0  0
    8.8749   -4.8275   -0.9857 H   0  0  0  0  0
    7.5430   -4.5036   -2.0546 H   0  0  0  0  0
   11.7690   -8.4520   -1.2103 H   0  0  0  0  0
   13.3768   -9.7412   -2.5601 H   0  0  0  0  0
   13.0200  -10.0128   -5.0030 H   0  0  0  0  0
   11.0302   -8.9881   -6.0739 H   0  0  0  0  0
    9.4200   -7.7152   -4.7448 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 23  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL64167

>  <PubChem CID>
10522029

>  <Formula>
C20H23N3OS

>  <Molecular Weight>
353.484000

>  <IUPAC Name>
3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=C(C=C(C=C2)CCN3CCN(CC3)C4=CC=CC=C4)SC1=O

>  <Isomeric SMILES>
CN1C2=C(C=C(C=C2)CCN3CCN(CC3)C4=CC=CC=C4)SC1=O

>  <InChI Std. ID>
InChI=1S/C20H23N3OS/c1-21-18-8-7-16(15-19(18)25-20(21)24)9-10-22-11-13-23(14-12-22)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3

>  <InChI Key>
DGHMFEZDVIXRST-UHFFFAOYSA-N

