
 MLS001007488

 39 41  0  0  0  0  0  0  0  0999 V2000
    9.2741   -1.1196   -1.0272 C   0  0  0  0  0
    8.6300   -0.2407   -1.9420 O   0  0  0  0  0
    8.1860    0.9575   -1.4426 C   0  0  0  0  0
    8.7416    1.6998   -0.3884 C   0  0  0  0  0
    8.1322    2.9099   -0.0240 C   0  0  0  0  0
    6.9905    3.4008   -0.6887 C   0  0  0  0  0
    6.4881    2.6753   -1.7706 C   0  0  0  0  0
    7.0812    1.4657   -2.1380 C   0  0  0  0  0
    6.3988    4.7198   -0.2456 C   0  0  0  0  0
    4.8666    4.8370   -0.3448 C   0  0  0  0  0
    4.4231    5.9712    0.4614 N   0  0  0  0  0
    3.0776    6.3329    0.3591 C   0  0  0  0  0
    1.9614    5.4998    0.5779 C   0  0  0  0  0
    1.7967    4.1193    0.9455 C   0  0  0  0  0
    0.4750    3.7407    1.0419 C   0  0  0  0  0
   -0.5822    5.0425    0.7238 S   0  0  0  0  0
    0.7203    6.1111    0.4586 C   0  0  0  0  0
    0.4835    7.4024    0.1745 N   0  0  0  0  0
    1.6104    8.0964    0.0179 C   0  0  0  0  0
    2.8712    7.6406    0.0904 N   0  0  0  0  0
    9.8717    1.2122    0.2136 O   0  0  0  0  0
   10.4573    1.9730    1.2615 C   0  0  0  0  0
    8.7936   -1.1233   -0.0432 H   0  0  0  0  0
   10.3400   -0.8833   -0.9551 H   0  0  0  0  0
    9.1938   -2.1330   -1.4321 H   0  0  0  0  0
    8.5353    3.5089    0.7877 H   0  0  0  0  0
    5.6369    3.0296   -2.3456 H   0  0  0  0  0
    6.6758    0.9031   -2.9766 H   0  0  0  0  0
    6.8672    5.5239   -0.8272 H   0  0  0  0  0
    6.6832    4.8902    0.8021 H   0  0  0  0  0
    4.4178    3.9097    0.0180 H   0  0  0  0  0
    4.5723    4.9725   -1.3938 H   0  0  0  0  0
    4.9258    6.8286    0.2266 H   0  0  0  0  0
    2.6109    3.4340    1.1393 H   0  0  0  0  0
    0.0802    2.7659    1.2944 H   0  0  0  0  0
    1.4970    9.1563   -0.1916 H   0  0  0  0  0
   11.3335    1.4251    1.6214 H   0  0  0  0  0
    9.7673    2.0825    2.1045 H   0  0  0  0  0
   10.8008    2.9469    0.8979 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
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M  END

>  <Chemical Name>
MLS001007488

>  <PubChem CID>
2100093

>  <Formula>
C16H17N3O2S

>  <Molecular Weight>
315.391000

>  <IUPAC Name>
N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CCNC2=C3C=CSC3=NC=N2)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CCNC2=C3C=CSC3=NC=N2)OC

>  <InChI Std. ID>
InChI=1S/C16H17N3O2S/c1-20-13-4-3-11(9-14(13)21-2)5-7-17-15-12-6-8-22-16(12)19-10-18-15/h3-4,6,8-10H,5,7H2,1-2H3,(H,17,18,19)

>  <InChI Key>
HZSOEMDGVPQNDT-UHFFFAOYSA-N

