
 Benzthiazole compound, 33p

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.3038   -0.3535   -2.8410 C   0  0  0  0  0
   -0.6267   -0.0524   -1.6610 C   0  0  0  0  0
   -1.5256   -1.1692   -1.3112 N   0  0  0  0  0
   -0.7781   -2.4262   -1.1273 C   0  0  0  0  0
    0.1123   -2.7560   -2.3222 C   0  0  0  0  0
    1.1123   -1.6318   -2.5968 C   0  0  0  0  0
    2.0936   -1.4021   -1.5281 N   0  0  0  0  0
    2.8540   -2.3881   -0.9384 C   0  0  0  0  0
    2.7626   -3.5887   -1.1761 O   0  0  0  0  0
    3.8463   -1.8676    0.1055 C   0  0  0  0  0
    4.3334   -2.9056    0.9426 O   0  0  0  0  0
   -2.2613   -0.7970   -0.0825 C   0  0  0  0  0
   -3.2816   -1.7982    0.4167 C   0  0  0  0  0
   -2.9046   -2.7809    1.3436 C   0  0  0  0  0
   -3.8506   -3.6490    1.8880 C   0  0  0  0  0
   -5.1974   -3.5128    1.5584 C   0  0  0  0  0
   -5.5752   -2.5824    0.5869 C   0  0  0  0  0
   -4.6214   -1.7335    0.0130 C   0  0  0  0  0
   -6.2052   -4.2708    2.1102 O   0  0  0  0  0
   -6.1816   -4.6761    3.3867 C   0  0  0  0  0
   -5.2486   -4.3467    4.2522 N   0  0  0  0  0
   -5.4696   -4.9741    5.4608 C   0  0  0  0  0
   -4.6290   -4.9032    6.5894 C   0  0  0  0  0
   -4.9693   -5.5979    7.7534 C   0  0  0  0  0
   -6.1412   -6.3482    7.8061 C   0  0  0  0  0
   -6.9929   -6.4301    6.6993 C   0  0  0  0  0
   -6.6318   -5.7426    5.5289 C   0  0  0  0  0
   -7.4341   -5.6712    4.0056 S   0  0  0  0  0
   -0.2966   -0.4678   -3.7554 H   0  0  0  0  0
    0.9712    0.4994   -3.0050 H   0  0  0  0  0
   -1.2298    0.8256   -1.9226 H   0  0  0  0  0
   -0.0127    0.2318   -0.7955 H   0  0  0  0  0
   -0.1670   -2.3885   -0.2164 H   0  0  0  0  0
   -1.4797   -3.2608   -1.0192 H   0  0  0  0  0
    0.6103   -3.7149   -2.1558 H   0  0  0  0  0
   -0.5175   -2.9002   -3.2108 H   0  0  0  0  0
    1.6931   -1.8753   -3.4943 H   0  0  0  0  0
    2.4384   -0.4551   -1.4274 H   0  0  0  0  0
    3.3616   -1.1182    0.7381 H   0  0  0  0  0
    4.6933   -1.4119   -0.4146 H   0  0  0  0  0
    4.1228   -3.7429    0.4805 H   0  0  0  0  0
   -2.7942    0.1475   -0.2601 H   0  0  0  0  0
   -1.5602   -0.5853    0.7376 H   0  0  0  0  0
   -1.8684   -2.8703    1.6614 H   0  0  0  0  0
   -3.5162   -4.4054    2.5922 H   0  0  0  0  0
   -6.6170   -2.4973    0.2915 H   0  0  0  0  0
   -4.9344   -0.9996   -0.7260 H   0  0  0  0  0
   -3.7170   -4.3161    6.5407 H   0  0  0  0  0
   -4.3127   -5.5504    8.6186 H   0  0  0  0  0
   -6.3951   -6.8813    8.7193 H   0  0  0  0  0
   -7.9036   -7.0202    6.7427 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 20 28  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
Benzthiazole compound, 33p

>  <PubChem CID>
11200344

>  <Formula>
C21H23N3O3S

>  <Molecular Weight>
397.493000

>  <IUPAC Name>
N-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1NC(=O)CO)CC2=CC=C(C=C2)OC3=NC4=CC=CC=C4S3

>  <Isomeric SMILES>
C1CN(CCC1NC(=O)CO)CC2=CC=C(C=C2)OC3=NC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C21H23N3O3S/c25-14-20(26)22-16-9-11-24(12-10-16)13-15-5-7-17(8-6-15)27-21-23-18-3-1-2-4-19(18)28-21/h1-8,16,25H,9-14H2,(H,22,26)

>  <InChI Key>
IJHSPFFWIXGDBB-UHFFFAOYSA-N

