
 CHEMBL1256403

 34 36  0  0  0  0  0  0  0  0999 V2000
    3.8678    0.6411    2.2056 C   0  0  0  0  0
    3.6965    0.0675    0.8198 C   0  0  0  0  0
    3.0180    0.7471   -0.2315 C   0  0  0  0  0
    2.9049    0.0773   -1.4724 C   0  0  0  0  0
    3.4355   -1.2000   -1.6751 C   0  0  0  0  0
    4.0902   -1.8460   -0.6390 C   0  0  0  0  0
    4.2179   -1.2245    0.5978 C   0  0  0  0  0
    4.7415   -3.4190   -0.8828 Cl  0  0  0  0  0
    2.4108    2.1518   -0.0552 C   0  0  0  0  0
    1.8923    2.8284   -1.3392 C   0  0  0  0  0
    1.3152    2.2090    1.0091 C   0  0  0  0  0
    1.3786    3.0093    2.0595 N   0  0  0  0  0
    0.2451    2.8548    2.8407 C   0  0  0  0  0
   -0.0216    3.5310    4.0486 C   0  0  0  0  0
   -1.2177    3.2889    4.7315 C   0  0  0  0  0
   -2.1476    2.3861    4.2251 C   0  0  0  0  0
   -1.9037    1.6989    3.0320 C   0  0  0  0  0
   -0.6968    1.9454    2.3573 C   0  0  0  0  0
   -0.1124    1.2556    0.8926 S   0  0  0  0  0
    3.4780    3.0206    0.3834 O   0  0  0  0  0
    2.9124    0.6455    2.7365 H   0  0  0  0  0
    4.2900    1.6473    2.1795 H   0  0  0  0  0
    4.5638    0.0386    2.8001 H   0  0  0  0  0
    2.4017    0.5370   -2.3193 H   0  0  0  0  0
    3.3319   -1.6792   -2.6453 H   0  0  0  0  0
    4.7314   -1.7487    1.4015 H   0  0  0  0  0
    2.6884    2.9177   -2.0882 H   0  0  0  0  0
    1.5564    3.8528   -1.1313 H   0  0  0  0  0
    1.0500    2.2927   -1.7900 H   0  0  0  0  0
    0.7044    4.2357    4.4397 H   0  0  0  0  0
   -1.4205    3.8124    5.6633 H   0  0  0  0  0
   -3.0770    2.2101    4.7648 H   0  0  0  0  0
   -2.6297    0.9928    2.6400 H   0  0  0  0  0
    3.1068    3.5400    1.1247 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 26  1  0  0  0
  9 20  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 20 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1256403

>  <PubChem CID>
52946369

>  <Formula>
C16H14ClNOS

>  <Molecular Weight>
303.804000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=CC(=C1)Cl)C(C)(C2=NC3=CC=CC=C3S2)O

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)Cl)C(C)(C2=NC3=CC=CC=C3S2)O

>  <InChI Std. ID>
InChI=1S/C16H14ClNOS/c1-10-9-11(17)7-8-12(10)16(2,19)15-18-13-5-3-4-6-14(13)20-15/h3-9,19H,1-2H3

>  <InChI Key>
DTSMWLQTKIUCPK-UHFFFAOYSA-N

