
 VU0359455

 53 56  0  0  0  0  0  0  0  0999 V2000
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    1.8286    0.1685    0.2980 C   0  0  0  0  0
    2.4310   -1.0742    0.5637 C   0  0  0  0  0
    3.7930   -1.1420    0.7920 C   0  0  0  0  0
    4.6175   -0.0868    0.8338 N   0  0  0  0  0
    4.0234    1.0903    0.5677 C   0  0  0  0  0
    2.6795    1.3122    0.2782 C   0  0  0  0  0
    2.4784    2.7120   -0.0132 C   0  0  0  0  0
    3.6421    3.4643    0.0455 C   0  0  0  0  0
    4.9645    2.5016    0.5482 S   0  0  0  0  0
    3.8158    4.8815   -0.2898 C   0  0  0  0  0
    2.8632    5.5791   -0.6354 O   0  0  0  0  0
    5.1223    5.3387   -0.2070 N   0  0  0  0  0
    5.6405    6.5904   -0.5991 C   0  0  0  0  0
    4.8818    7.5973   -1.1940 C   0  0  0  0  0
    5.4809    8.7988   -1.5838 C   0  0  0  0  0
    6.8430    9.0034   -1.3796 C   0  0  0  0  0
    7.6090    8.0057   -0.7842 C   0  0  0  0  0
    7.0110    6.8034   -0.3972 C   0  0  0  0  0
    1.2908    3.2581   -0.3561 N   0  0  0  0  0
    4.3125   -2.4054    1.0070 O   0  0  0  0  0
    5.7257   -2.4885    0.7606 C   0  0  0  0  0
    6.5319   -2.1725    2.0342 C   0  0  0  0  0
    7.9890   -2.3741    1.9049 N   0  0  0  0  0
    8.6257   -1.4566    0.9322 C   0  0  0  0  0
    8.7246    0.0012    1.4104 C   0  0  0  0  0
    9.4295    0.0880    2.6550 O   0  0  0  0  0
    8.7853   -0.7117    3.6547 C   0  0  0  0  0
    8.6627   -2.1826    3.2124 C   0  0  0  0  0
   -0.1149   -0.7707    0.1607 H   0  0  0  0  0
    0.1872    0.4972   -1.0357 H   0  0  0  0  0
   -0.1463    0.9172    0.6709 H   0  0  0  0  0
    1.8460   -1.9890    0.5663 H   0  0  0  0  0
    5.7939    4.6720    0.1502 H   0  0  0  0  0
    3.8195    7.4807   -1.3822 H   0  0  0  0  0
    4.8775    9.5728   -2.0515 H   0  0  0  0  0
    7.3044    9.9384   -1.6858 H   0  0  0  0  0
    8.6727    8.1607   -0.6233 H   0  0  0  0  0
    7.6341    6.0402    0.0621 H   0  0  0  0  0
    0.4294    2.7441   -0.4875 H   0  0  0  0  0
    1.2282    4.2471   -0.6167 H   0  0  0  0  0
    6.0120   -1.8669   -0.0971 H   0  0  0  0  0
    5.9247   -3.5241    0.4598 H   0  0  0  0  0
    6.1545   -2.8482    2.8140 H   0  0  0  0  0
    6.2947   -1.1663    2.3930 H   0  0  0  0  0
    8.1343   -1.5015   -0.0443 H   0  0  0  0  0
    9.6450   -1.8288    0.7623 H   0  0  0  0  0
    9.2847    0.5901    0.6765 H   0  0  0  0  0
    7.7380    0.4644    1.5184 H   0  0  0  0  0
    9.3946   -0.6526    4.5624 H   0  0  0  0  0
    7.8083   -0.2743    3.8884 H   0  0  0  0  0
    9.6739   -2.5994    3.1200 H   0  0  0  0  0
    8.1633   -2.7689    3.9927 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
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  2  3  2  0  0  0
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  9 11  1  0  0  0
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M  END

>  <Chemical Name>
VU0359455

>  <PubChem CID>
45142489

>  <Formula>
C21H24N4O3S

>  <Molecular Weight>
412.508000

>  <IUPAC Name>
3-amino-4-methyl-6-(2-morpholin-4-ylethoxy)-N-phenylthieno[2,3-b]pyridine-2-carboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=NC2=C1C(=C(S2)C(=O)NC3=CC=CC=C3)N)OCCN4CCOCC4

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C(=C(S2)C(=O)NC3=CC=CC=C3)N)OCCN4CCOCC4

>  <InChI Std. ID>
InChI=1S/C21H24N4O3S/c1-14-13-16(28-12-9-25-7-10-27-11-8-25)24-21-17(14)18(22)19(29-21)20(26)23-15-5-3-2-4-6-15/h2-6,13H,7-12,22H2,1H3,(H,23,26)

>  <InChI Key>
CGKOQKKSYUOXIG-UHFFFAOYSA-N

