
 MLS001000456

 42 44  0  0  0  0  0  0  0  0999 V2000
   10.9881   -2.1635    2.1142 C   0  0  0  0  0
    9.6770   -1.5822    1.7101 C   0  0  0  0  0
    9.3123   -0.2518    1.6697 C   0  0  0  0  0
    7.9598   -0.0536    1.2214 C   0  0  0  0  0
    7.1706    1.0989    1.0222 C   0  0  0  0  0
    5.8992    0.9401    0.5919 N   0  0  0  0  0
    5.4390   -0.3022    0.3748 C   0  0  0  0  0
    6.0964   -1.4559    0.5173 N   0  0  0  0  0
    7.3553   -1.2690    0.9457 C   0  0  0  0  0
    8.3951   -2.5943    1.2042 S   0  0  0  0  0
    7.6701    2.3756    1.2833 N   0  0  0  0  0
    7.0497    3.4745    0.5488 C   0  0  0  0  0
    7.6328    4.8224    1.0032 C   0  0  0  0  0
    9.1070    4.9744    0.7028 C   0  0  0  0  0
   10.0654    4.6327    1.6666 C   0  0  0  0  0
   11.4420    4.7239    1.4073 C   0  0  0  0  0
   11.8708    5.1835    0.1528 C   0  0  0  0  0
   10.9118    5.5488   -0.8052 C   0  0  0  0  0
    9.5440    5.4331   -0.5397 C   0  0  0  0  0
   13.2106    5.3442   -0.0855 O   0  0  0  0  0
   13.6427    5.0339   -1.4064 C   0  0  0  0  0
   12.1956    4.3155    2.4761 O   0  0  0  0  0
   13.6052    4.2413    2.3314 C   0  0  0  0  0
   10.9013   -3.2143    2.4092 H   0  0  0  0  0
   11.4027   -1.6138    2.9661 H   0  0  0  0  0
   11.7009   -2.0965    1.2857 H   0  0  0  0  0
    9.9820    0.5521    1.9519 H   0  0  0  0  0
    4.4083   -0.3763    0.0420 H   0  0  0  0  0
    8.6844    2.3864    1.2481 H   0  0  0  0  0
    5.9695    3.4982    0.7374 H   0  0  0  0  0
    7.2060    3.3414   -0.5289 H   0  0  0  0  0
    7.4661    4.9568    2.0799 H   0  0  0  0  0
    7.0855    5.6361    0.5108 H   0  0  0  0  0
    9.7417    4.2784    2.6449 H   0  0  0  0  0
   11.2068    5.9552   -1.7681 H   0  0  0  0  0
    8.8274    5.7210   -1.3058 H   0  0  0  0  0
   14.7340    4.9597   -1.3878 H   0  0  0  0  0
   13.3810    5.8330   -2.1058 H   0  0  0  0  0
   13.2462    4.0698   -1.7416 H   0  0  0  0  0
   14.0082    3.8125    3.2545 H   0  0  0  0  0
   14.0431    5.2376    2.2201 H   0  0  0  0  0
   13.8906    3.5704    1.5149 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 22  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
MLS001000456

>  <PubChem CID>
2229408

>  <Formula>
C17H19N3O2S

>  <Molecular Weight>
329.418000

>  <IUPAC Name>
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC2=C(N=CN=C2S1)NCCC3=CC(=C(C=C3)OC)OC

>  <Isomeric SMILES>
CC1=CC2=C(N=CN=C2S1)NCCC3=CC(=C(C=C3)OC)OC

>  <InChI Std. ID>
InChI=1S/C17H19N3O2S/c1-11-8-13-16(19-10-20-17(13)23-11)18-7-6-12-4-5-14(21-2)15(9-12)22-3/h4-5,8-10H,6-7H2,1-3H3,(H,18,19,20)

>  <InChI Key>
CRLNCEZRMMLCIH-UHFFFAOYSA-N

