
 CHEMBL2057795

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.2888   -0.5174   -0.0971 C   0  0  0  0  0
    2.4046    0.2599    0.5928 C   0  0  0  0  0
    2.7091    1.5400   -0.0612 N   0  0  0  0  0
    3.2595    1.3697   -1.4257 C   0  0  0  0  0
    3.6531    2.7124   -2.0933 C   0  0  0  0  0
    4.6094    3.4543   -1.2414 N   0  0  0  0  0
    4.0542    3.6629    0.1157 C   0  0  0  0  0
    3.6846    2.3057    0.7544 C   0  0  0  0  0
    4.9577    4.6745   -1.8595 C   0  0  0  0  0
    5.9437    4.7507   -2.8662 C   0  0  0  0  0
    6.7985    3.7749   -3.4882 C   0  0  0  0  0
    7.6427    4.3073   -4.4502 C   0  0  0  0  0
    7.4041    6.0051   -4.5749 S   0  0  0  0  0
    6.1920    6.0068   -3.3846 C   0  0  0  0  0
    5.5875    7.1536   -3.0397 N   0  0  0  0  0
    4.6717    6.9881   -2.0801 C   0  0  0  0  0
    4.3512    5.8268   -1.4805 N   0  0  0  0  0
    3.9485    8.2152   -1.6175 C   0  0  0  0  0
    8.6609    3.6275   -5.2746 C   0  0  0  0  0
    8.9878    4.0693   -6.5682 C   0  0  0  0  0
    9.9619    3.4160   -7.3304 C   0  0  0  0  0
   10.6207    2.3038   -6.8152 C   0  0  0  0  0
   10.3059    1.8443   -5.5395 C   0  0  0  0  0
    9.3344    2.5009   -4.7764 C   0  0  0  0  0
    0.9919   -1.3712    0.5215 H   0  0  0  0  0
    1.6084   -0.9118   -1.0664 H   0  0  0  0  0
    0.4035    0.1089   -0.2498 H   0  0  0  0  0
    3.2986   -0.3714    0.6676 H   0  0  0  0  0
    2.0672    0.4601    1.6178 H   0  0  0  0  0
    2.5148    0.8943   -2.0730 H   0  0  0  0  0
    4.1410    0.7156   -1.3969 H   0  0  0  0  0
    4.0975    2.4893   -3.0708 H   0  0  0  0  0
    2.7466    3.3096   -2.2652 H   0  0  0  0  0
    4.8003    4.1558    0.7517 H   0  0  0  0  0
    3.1532    4.2910    0.0900 H   0  0  0  0  0
    4.6004    1.7167    0.9002 H   0  0  0  0  0
    3.2576    2.5026    1.7453 H   0  0  0  0  0
    6.7785    2.7242   -3.2258 H   0  0  0  0  0
    3.0908    7.9523   -0.9906 H   0  0  0  0  0
    3.5826    8.7836   -2.4781 H   0  0  0  0  0
    4.6262    8.8469   -1.0363 H   0  0  0  0  0
    8.4867    4.9280   -7.0090 H   0  0  0  0  0
   10.2037    3.7798   -8.3261 H   0  0  0  0  0
   11.3793    1.7978   -7.4068 H   0  0  0  0  0
   10.8202    0.9773   -5.1330 H   0  0  0  0  0
    9.1234    2.1264   -3.7773 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2057795

>  <PubChem CID>
853261

>  <Formula>
C19H22N4S

>  <Molecular Weight>
338.473000

>  <IUPAC Name>
4-(4-ethylpiperazin-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1CCN(CC1)C2=C3C=C(SC3=NC(=N2)C)C4=CC=CC=C4

>  <Isomeric SMILES>
CCN1CCN(CC1)C2=C3C=C(SC3=NC(=N2)C)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C19H22N4S/c1-3-22-9-11-23(12-10-22)18-16-13-17(15-7-5-4-6-8-15)24-19(16)21-14(2)20-18/h4-8,13H,3,9-12H2,1-2H3

>  <InChI Key>
CWQYMWNABHHDQG-UHFFFAOYSA-N

