
 MLS000547582

 29 32  0  0  0  0  0  0  0  0999 V2000
   -2.3013    0.8262   -0.2311 C   0  0  0  0  0
   -2.3282   -0.6098    0.3050 C   0  0  0  0  0
   -1.1895   -1.3302   -0.2159 O   0  0  0  0  0
   -0.0331   -0.6021   -0.1054 C   0  0  0  0  0
    1.1634   -1.3012   -0.2525 C   0  0  0  0  0
    2.3804   -0.6287   -0.1305 C   0  0  0  0  0
    2.3985    0.7416    0.1351 C   0  0  0  0  0
    1.1997    1.4442    0.2680 C   0  0  0  0  0
   -0.0151    0.7755    0.1327 C   0  0  0  0  0
   -1.1518    1.5320    0.2531 O   0  0  0  0  0
   -3.6157   -1.3212   -0.0666 C   0  0  0  0  0
   -3.7391   -2.0970   -1.2108 C   0  0  0  0  0
   -5.2802   -2.7952   -1.3904 S   0  0  0  0  0
   -5.8317   -2.0765    0.0471 C   0  0  0  0  0
   -4.8685   -1.2990    0.6807 C   0  0  0  0  0
   -5.3414   -0.7031    1.8513 C   0  0  0  0  0
   -6.5891   -0.8714    2.3085 N   0  0  0  0  0
   -7.3932   -1.6560    1.5891 C   0  0  0  0  0
   -7.0955   -2.2879    0.4538 N   0  0  0  0  0
   -4.3478    0.3254    2.7666 Cl  0  0  0  0  0
   -3.1853    1.3865    0.0910 H   0  0  0  0  0
   -2.2832    0.8479   -1.3291 H   0  0  0  0  0
   -2.2093   -0.6229    1.3943 H   0  0  0  0  0
    1.1495   -2.3695   -0.4496 H   0  0  0  0  0
    3.3148   -1.1740   -0.2375 H   0  0  0  0  0
    3.3468    1.2639    0.2346 H   0  0  0  0  0
    1.2132    2.5124    0.4661 H   0  0  0  0  0
   -2.9765   -2.2960   -1.9539 H   0  0  0  0  0
   -8.4025   -1.7922    1.9675 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8  9  2  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 29  1  0  0  0
M  END

>  <Chemical Name>
MLS000547582

>  <PubChem CID>
3913718

>  <Formula>
C14H9ClN2O2S

>  <Molecular Weight>
304.748000

>  <IUPAC Name>
4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(OC2=CC=CC=C2O1)C3=CSC4=C3C(=NC=N4)Cl

>  <Isomeric SMILES>
C1C(OC2=CC=CC=C2O1)C3=CSC4=C3C(=NC=N4)Cl

>  <InChI Std. ID>
InChI=1S/C14H9ClN2O2S/c15-13-12-8(6-20-14(12)17-7-16-13)11-5-18-9-3-1-2-4-10(9)19-11/h1-4,6-7,11H,5H2

>  <InChI Key>
BYXYOOUBQILWGZ-UHFFFAOYSA-N

