
 CHEMBL293653

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.3884    0.1349   -0.4758 C   0  0  0  0  0
    2.8040    0.0496   -0.3686 O   0  0  0  0  0
    3.5081    1.2134   -0.1920 C   0  0  0  0  0
    4.8965    1.1189    0.0020 C   0  0  0  0  0
    5.6619    2.2687    0.2586 C   0  0  0  0  0
    5.0206    3.5103    0.2781 C   0  0  0  0  0
    3.6539    3.6521    0.0616 C   0  0  0  0  0
    2.8963    2.4808   -0.1751 C   0  0  0  0  0
    3.3380    5.0542    0.1441 C   0  0  0  0  0
    4.5328    5.7008    0.4200 C   0  0  0  0  0
    5.5318    4.7643    0.4963 N   0  0  0  0  0
    2.0110    5.6680   -0.0303 C   0  0  0  0  0
    1.0172    4.9631   -0.2281 O   0  0  0  0  0
    1.8838    7.1983    0.0160 C   0  0  0  0  0
    1.2499    7.6986   -1.2759 C   0  0  0  0  0
    0.7148    9.3748   -0.8573 S   0  0  0  0  0
    0.6110    9.0160    0.9215 C   0  0  0  0  0
    1.0088    7.6228    1.1309 N   0  0  0  0  0
    1.3902    9.9917    1.7711 C   0  0  0  0  0
    2.7520   10.2338    1.5979 C   0  0  0  0  0
    3.4922   11.0688    2.3651 N   0  0  0  0  0
    2.8430   11.7222    3.3493 C   0  0  0  0  0
    1.4923   11.5713    3.6066 C   0  0  0  0  0
    0.7623   10.6898    2.8118 C   0  0  0  0  0
    5.6603   -0.0239    0.0226 O   0  0  0  0  0
    5.1968   -1.1319   -0.7378 C   0  0  0  0  0
    1.0007   -0.8839   -0.5702 H   0  0  0  0  0
    1.0940    0.6854   -1.3751 H   0  0  0  0  0
    0.9476    0.5746    0.4248 H   0  0  0  0  0
    6.7307    2.1836    0.4294 H   0  0  0  0  0
    1.8298    2.5979   -0.3308 H   0  0  0  0  0
    4.7806    6.7419    0.5764 H   0  0  0  0  0
    6.5059    4.9600    0.6874 H   0  0  0  0  0
    2.8674    7.6565    0.1365 H   0  0  0  0  0
    0.3811    7.1095   -1.5858 H   0  0  0  0  0
    1.9699    7.7200   -2.0990 H   0  0  0  0  0
   -0.4499    9.0916    1.1849 H   0  0  0  0  0
    1.4574    7.4989    2.0359 H   0  0  0  0  0
    3.3192    9.7543    0.8065 H   0  0  0  0  0
    3.4556   12.3944    3.9420 H   0  0  0  0  0
    1.0175   12.1264    4.4075 H   0  0  0  0  0
   -0.3006   10.5578    3.0056 H   0  0  0  0  0
    4.4603   -1.7078   -0.1702 H   0  0  0  0  0
    6.0531   -1.7905   -0.9145 H   0  0  0  0  0
    4.8113   -0.8306   -1.7176 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  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 25  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 33  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
 25 26  1  0  0  0
 26 43  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL293653

>  <PubChem CID>
10474251

>  <Formula>
C19H19N3O3S

>  <Molecular Weight>
369.439000

>  <IUPAC Name>
(5,6-dimethoxy-1H-indol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=CN2)C(=O)C3CSC(N3)C4=CN=CC=C4)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=CN2)C(=O)[C@@H]3CSC(N3)C4=CN=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C19H19N3O3S/c1-24-16-6-12-13(9-21-14(12)7-17(16)25-2)18(23)15-10-26-19(22-15)11-4-3-5-20-8-11/h3-9,15,19,21-22H,10H2,1-2H3/t15-,19?/m0/s1

>  <InChI Key>
BVCGQEYSJSJEPY-FUKCDUGKSA-N

