
 CHEMBL1256301

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.0646    0.1187   -0.2684 C   0  0  0  0  0
    2.3639   -0.5576    0.1955 C   0  0  0  0  0
    2.3532   -1.0034    1.6609 C   0  0  0  0  0
    1.1678   -1.3788    2.3216 C   0  0  0  0  0
    1.1875   -1.8023    3.6549 C   0  0  0  0  0
    2.3920   -1.8606    4.3475 C   0  0  0  0  0
    3.5799   -1.5049    3.7180 C   0  0  0  0  0
    3.5598   -1.0848    2.3847 C   0  0  0  0  0
    2.4119   -2.3790    5.9882 Cl  0  0  0  0  0
    2.7403   -1.6647   -0.7892 C   0  0  0  0  0
    3.4919   -1.4374   -1.8529 N   0  0  0  0  0
    3.6265   -2.5976   -2.5984 C   0  0  0  0  0
    4.3483   -2.7262   -3.8020 C   0  0  0  0  0
    4.3996   -3.9631   -4.4536 C   0  0  0  0  0
    3.7461   -5.0692   -3.9188 C   0  0  0  0  0
    3.0218   -4.9661   -2.7272 C   0  0  0  0  0
    2.9709   -3.7173   -2.0853 C   0  0  0  0  0
    2.1531   -3.2751   -0.6383 S   0  0  0  0  0
    3.3814    0.4604    0.0630 O   0  0  0  0  0
    1.1865    0.5542   -1.2687 H   0  0  0  0  0
    0.7939    0.9469    0.3970 H   0  0  0  0  0
    0.2205   -0.5778   -0.3162 H   0  0  0  0  0
    0.2079   -1.3557    1.8119 H   0  0  0  0  0
    0.2581   -2.0851    4.1439 H   0  0  0  0  0
    4.5238   -1.5483    4.2542 H   0  0  0  0  0
    4.5005   -0.8078    1.9094 H   0  0  0  0  0
    4.8575   -1.8627   -4.2168 H   0  0  0  0  0
    4.9558   -4.0582   -5.3842 H   0  0  0  0  0
    3.7967   -6.0262   -4.4342 H   0  0  0  0  0
    2.5102   -5.8292   -2.3126 H   0  0  0  0  0
    3.7405    0.3529   -0.8408 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2 19  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 25  1  0  0  0
  8 26  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
 19 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1256301

>  <PubChem CID>
52949984

>  <Formula>
C15H12ClNOS

>  <Molecular Weight>
289.777000

>  <IUPAC Name>
1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)Cl)(C2=NC3=CC=CC=C3S2)O

>  <Isomeric SMILES>
CC(C1=CC=C(C=C1)Cl)(C2=NC3=CC=CC=C3S2)O

>  <InChI Std. ID>
InChI=1S/C15H12ClNOS/c1-15(18,10-6-8-11(16)9-7-10)14-17-12-4-2-3-5-13(12)19-14/h2-9,18H,1H3

>  <InChI Key>
CPGIMEBFZSWYMB-UHFFFAOYSA-N

