
 BDBM50306383

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.2232    5.6339    1.2960 C   0  0  0  0  0
    1.5170    6.2544    0.0839 C   0  0  0  0  0
    2.3322    5.6121   -0.8485 C   0  0  0  0  0
    2.8645    4.3406   -0.5708 C   0  0  0  0  0
    3.6831    3.6492   -1.4667 C   0  0  0  0  0
    4.2241    2.4328   -1.2302 N   0  0  0  0  0
    3.9503    1.8734   -0.0315 C   0  0  0  0  0
    3.1252    2.4540    0.9208 C   0  0  0  0  0
    2.5749    3.7138    0.6574 C   0  0  0  0  0
    1.7472    4.3714    1.5824 C   0  0  0  0  0
    4.4586    0.6191    0.2847 O   0  0  0  0  0
    5.6621    0.2400   -0.2639 C   0  0  0  0  0
    6.7537    1.0978   -0.4095 C   0  0  0  0  0
    7.9562    0.6177   -0.9327 C   0  0  0  0  0
    8.0886   -0.7301   -1.2968 C   0  0  0  0  0
    7.0026   -1.5947   -1.1044 C   0  0  0  0  0
    5.7976   -1.1111   -0.5877 C   0  0  0  0  0
    9.3959   -1.2378   -1.8598 C   0  0  0  0  0
   10.3690   -1.6568   -0.8056 C   0  0  0  0  0
   11.3677   -0.9306   -0.2841 C   0  0  0  0  0
   12.1264   -1.5830    0.6356 N   0  0  0  0  0
   11.7719   -2.8888    0.8811 C   0  0  0  0  0
   12.3210   -3.6580    1.6485 O   0  0  0  0  0
   10.3745   -3.2741   -0.1286 S   0  0  0  0  0
   11.6634    0.3574   -0.5948 O   0  0  0  0  0
    0.5857    6.1335    2.0214 H   0  0  0  0  0
    1.1102    7.2383   -0.1358 H   0  0  0  0  0
    2.5516    6.1081   -1.7913 H   0  0  0  0  0
    3.9383    4.0712   -2.4354 H   0  0  0  0  0
    2.9289    1.9339    1.8520 H   0  0  0  0  0
    1.5062    3.9052    2.5355 H   0  0  0  0  0
    6.6797    2.1443   -0.1289 H   0  0  0  0  0
    8.7915    1.3040   -1.0558 H   0  0  0  0  0
    7.0873   -2.6500   -1.3545 H   0  0  0  0  0
    4.9620   -1.7901   -0.4414 H   0  0  0  0  0
    9.8356   -0.4527   -2.4899 H   0  0  0  0  0
    9.2024   -2.0684   -2.5514 H   0  0  0  0  0
   12.9186   -1.1978    1.1233 H   0  0  0  0  0
   12.3709    0.6461    0.0025 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 25 39  1  0  0  0
M  END

>  <Chemical Name>
BDBM50306383

>  <PubChem CID>
91934038

>  <Formula>
C19H14N2O3S

>  <Molecular Weight>
350.392000

>  <IUPAC Name>
4-hydroxy-5-[(4-isoquinolin-3-yloxyphenyl)methyl]-3H-1,3-thiazol-2-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C=NC(=CC2=C1)OC3=CC=C(C=C3)CC4=C(NC(=O)S4)O

>  <Isomeric SMILES>
C1=CC=C2C=NC(=CC2=C1)OC3=CC=C(C=C3)CC4=C(NC(=O)S4)O

>  <InChI Std. ID>
InChI=1S/C19H14N2O3S/c22-18-16(25-19(23)21-18)9-12-5-7-15(8-6-12)24-17-10-13-3-1-2-4-14(13)11-20-17/h1-8,10-11,22H,9H2,(H,21,23)

>  <InChI Key>
ACNDVDAOPITCDS-UHFFFAOYSA-N

