
 CHEMBL2260621

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.5607   -0.4799    1.7871 C   0  0  0  0  0
    1.9065   -0.0530    0.4755 O   0  0  0  0  0
    2.6570    1.0899    0.3746 C   0  0  0  0  0
    3.5935    1.5802    1.2955 C   0  0  0  0  0
    4.3076    2.7468    0.9840 C   0  0  0  0  0
    4.0723    3.4543   -0.2068 C   0  0  0  0  0
    3.1261    2.9670   -1.1073 C   0  0  0  0  0
    2.4401    1.7847   -0.8235 C   0  0  0  0  0
    4.8330    4.7279   -0.4888 C   0  0  0  0  0
    4.1460    6.0005    0.0318 C   0  0  0  0  0
    3.9934    5.9977    1.5307 C   0  0  0  0  0
    5.0101    5.9365    2.3683 N   0  0  0  0  0
    4.5409    5.8946    3.6712 C   0  0  0  0  0
    5.3330    5.7842    4.8316 C   0  0  0  0  0
    4.7238    5.7497    6.0902 C   0  0  0  0  0
    3.3393    5.8289    6.2054 C   0  0  0  0  0
    2.5311    5.9378    5.0696 C   0  0  0  0  0
    3.1524    5.9631    3.8106 C   0  0  0  0  0
    2.4372    6.0687    2.2495 S   0  0  0  0  0
    4.9690    7.1298   -0.2976 O   0  0  0  0  0
    3.8475    0.8656    2.4376 O   0  0  0  0  0
    4.1775    1.6421    3.5865 C   0  0  0  0  0
    0.7140   -1.1671    1.6960 H   0  0  0  0  0
    1.2387    0.3546    2.4186 H   0  0  0  0  0
    2.3811   -1.0410    2.2446 H   0  0  0  0  0
    5.0757    3.1158    1.6586 H   0  0  0  0  0
    2.9246    3.4863   -2.0420 H   0  0  0  0  0
    1.7194    1.3985   -1.5404 H   0  0  0  0  0
    4.9900    4.8240   -1.5722 H   0  0  0  0  0
    5.8484    4.6468   -0.0779 H   0  0  0  0  0
    3.1823    6.1427   -0.4705 H   0  0  0  0  0
    6.4132    5.7268    4.7390 H   0  0  0  0  0
    5.3387    5.6655    6.9831 H   0  0  0  0  0
    2.8779    5.8077    7.1905 H   0  0  0  0  0
    1.4505    5.9993    5.1602 H   0  0  0  0  0
    5.6869    7.1409    0.3650 H   0  0  0  0  0
    4.0697    0.9980    4.4643 H   0  0  0  0  0
    3.4956    2.4914    3.7100 H   0  0  0  0  0
    5.2196    1.9753    3.5486 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  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 21  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 10 31  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 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
 22 37  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2260621

>  <PubChem CID>
76330126

>  <Formula>
C17H17NO3S

>  <Molecular Weight>
315.387000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CC(C2=NC3=CC=CC=C3S2)O)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CC(C2=NC3=CC=CC=C3S2)O)OC

>  <InChI Std. ID>
InChI=1S/C17H17NO3S/c1-20-14-8-7-11(10-15(14)21-2)9-13(19)17-18-12-5-3-4-6-16(12)22-17/h3-8,10,13,19H,9H2,1-2H3

>  <InChI Key>
AGXDVXXPQRNHKM-UHFFFAOYSA-N

