
 CHEMBL585306

 67 70  0  0  0  0  0  0  0  0999 V2000
    5.4302    8.5688   -3.8757 C   0  0  0  0  0
    6.2530    7.4179   -3.3088 C   0  0  0  0  0
    5.4888    6.5333   -2.3617 C   0  0  0  0  0
    4.1327    6.4698   -2.1140 C   0  0  0  0  0
    3.7776    5.4626   -1.1552 C   0  0  0  0  0
    2.5416    5.0493   -0.6286 C   0  0  0  0  0
    2.5339    3.9880    0.2073 N   0  0  0  0  0
    3.6906    3.4147    0.5811 C   0  0  0  0  0
    4.9160    3.7762    0.1848 N   0  0  0  0  0
    4.8956    4.7856   -0.7049 C   0  0  0  0  0
    6.3325    5.3713   -1.4155 S   0  0  0  0  0
    3.5055    2.3554    1.4525 N   0  0  0  0  0
    4.3748    1.6207    2.1768 C   0  0  0  0  0
    3.9456    0.7058    2.8782 O   0  0  0  0  0
    5.6872    1.9658    2.1506 N   0  0  0  0  0
    6.6698    1.3401    3.0168 C   0  0  0  0  0
    7.2498    0.0687    2.4250 C   0  0  0  0  0
    8.2788   -0.4927    3.3575 C   0  0  0  0  0
    8.0951   -1.3153    4.2390 O   0  0  0  0  0
    9.5030    0.0378    3.1647 O   0  0  0  0  0
    1.3437    5.7014   -0.9755 N   0  0  0  0  0
    1.1889    6.9482   -0.1931 C   0  0  0  0  0
   -0.0571    7.7246   -0.6638 C   0  0  0  0  0
   -1.2691    6.8920   -0.7228 N   0  0  0  0  0
   -1.0897    5.5773   -1.3580 C   0  0  0  0  0
    0.1540    4.8327   -0.8427 C   0  0  0  0  0
   -2.5606    7.4072   -0.6657 C   0  0  0  0  0
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   -2.7083    8.8176   -0.1355 C   0  0  0  0  0
   -4.1711    9.2280   -0.0251 C   0  0  0  0  0
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   -5.4315   11.1621    0.5475 C   0  0  0  0  0
   -5.4225   12.5592    0.5466 C   0  0  0  0  0
   -6.6145   13.2773    0.6542 C   0  0  0  0  0
   -7.8240   12.5984    0.7804 C   0  0  0  0  0
   -7.8383   11.2044    0.7984 C   0  0  0  0  0
   -6.6443   10.4854    0.6813 C   0  0  0  0  0
    6.0505    9.1947   -4.5249 H   0  0  0  0  0
    5.0286    9.2035   -3.0781 H   0  0  0  0  0
    4.5890    8.2018   -4.4740 H   0  0  0  0  0
    7.1251    7.8385   -2.7934 H   0  0  0  0  0
    6.6272    6.8101   -4.1414 H   0  0  0  0  0
    3.3992    7.0991   -2.6044 H   0  0  0  0  0
    2.5366    2.1231    1.6052 H   0  0  0  0  0
    5.9785    2.6545    1.4625 H   0  0  0  0  0
    6.2010    1.1235    3.9847 H   0  0  0  0  0
    7.4553    2.0811    3.1975 H   0  0  0  0  0
    7.7081    0.2551    1.4470 H   0  0  0  0  0
    6.4778   -0.6920    2.2628 H   0  0  0  0  0
   10.0631   -0.4114    3.8335 H   0  0  0  0  0
    2.0622    7.6023   -0.3048 H   0  0  0  0  0
    1.0840    6.7109    0.8746 H   0  0  0  0  0
   -0.2067    8.5837   -0.0053 H   0  0  0  0  0
    0.1055    8.1118   -1.6773 H   0  0  0  0  0
   -1.9761    4.9541   -1.1992 H   0  0  0  0  0
   -0.9999    5.7576   -2.4365 H   0  0  0  0  0
   -0.0081    4.5541    0.2073 H   0  0  0  0  0
    0.2827    3.9150   -1.4293 H   0  0  0  0  0
   -2.1839    9.5154   -0.7978 H   0  0  0  0  0
   -2.2475    8.8810    0.8571 H   0  0  0  0  0
   -4.6788    8.5601    0.6807 H   0  0  0  0  0
   -4.6583    9.1693   -1.0063 H   0  0  0  0  0
   -4.4798   13.0918    0.4529 H   0  0  0  0  0
   -6.5969   14.3636    0.6420 H   0  0  0  0  0
   -8.7539   13.1539    0.8696 H   0  0  0  0  0
   -8.7805   10.6737    0.9090 H   0  0  0  0  0
   -6.6950    9.4026    0.7152 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3 11  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
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 12 13  1  0  0  0
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 23 53  1  0  0  0
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 24 25  1  0  0  0
 24 27  1  0  0  0
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 25 56  1  0  0  0
 26 57  1  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 36 37  2  0  0  0
 36 66  1  0  0  0
 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL585306

>  <PubChem CID>
45487790

>  <Formula>
C25H30N6O5S

>  <Molecular Weight>
526.612000

>  <IUPAC Name>
3-[[6-ethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC1=CC2=C(N=C(N=C2S1)NC(=O)NCCC(=O)O)N3CCN(CC3)C(=O)CCOC4=CC=CC=C4

>  <Isomeric SMILES>
CCC1=CC2=C(N=C(N=C2S1)NC(=O)NCCC(=O)O)N3CCN(CC3)C(=O)CCOC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H30N6O5S/c1-2-18-16-19-22(27-24(28-23(19)37-18)29-25(35)26-10-8-21(33)34)31-13-11-30(12-14-31)20(32)9-15-36-17-6-4-3-5-7-17/h3-7,16H,2,8-15H2,1H3,(H,33,34)(H2,26,27,28,29,35)

>  <InChI Key>
AHEBWSLJMXSMMY-UHFFFAOYSA-N

