
 CHEMBL3093610

 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.7890   -1.7223   -1.2070 C   0  0  0  0  0
   -1.6284   -0.4960   -1.8262 C   0  0  0  0  0
   -0.6298    0.3698   -1.3845 C   0  0  0  0  0
    0.2400    0.0379   -0.3103 C   0  0  0  0  0
    0.0977   -1.2359    0.2980 C   0  0  0  0  0
   -0.9382   -2.0866   -0.1620 C   0  0  0  0  0
    0.9831   -1.5997    1.3438 C   0  0  0  0  0
    1.9580   -0.6826    1.7310 C   0  0  0  0  0
    2.1228    0.5349    1.1854 N   0  0  0  0  0
    1.2523    0.8882    0.2040 C   0  0  0  0  0
    1.3505    2.3247   -0.2045 C   0  0  0  0  0
    0.3360    2.9512   -0.5115 O   0  0  0  0  0
    2.6398    3.0680   -0.2114 C   0  0  0  0  0
    3.8772    2.4689   -0.4585 C   0  0  0  0  0
    5.0346    3.2611   -0.5464 C   0  0  0  0  0
    4.9706    4.6538   -0.3931 C   0  0  0  0  0
    3.7342    5.2406   -0.1278 C   0  0  0  0  0
    2.5800    4.4570   -0.0450 C   0  0  0  0  0
    6.1612    5.3913   -0.5394 N   0  0  0  0  0
    6.3205    6.7637   -0.4667 C   0  0  0  0  0
    5.4536    7.5935   -0.2199 O   0  0  0  0  0
    7.7065    7.1722   -0.7351 C   0  0  0  0  0
    8.1313    8.4900   -0.7330 C   0  0  0  0  0
    9.8021    8.5786   -1.0955 S   0  0  0  0  0
    9.8436    6.8698   -1.2302 C   0  0  0  0  0
    8.7079    6.2373   -1.0247 N   0  0  0  0  0
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   -2.5760   -2.3979   -1.5324 H   0  0  0  0  0
   -2.2813   -0.2002   -2.6433 H   0  0  0  0  0
   -0.5402    1.3256   -1.8984 H   0  0  0  0  0
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    2.6533   -0.9068    2.5376 H   0  0  0  0  0
    3.9598    1.3956   -0.6058 H   0  0  0  0  0
    5.9837    2.7719   -0.7525 H   0  0  0  0  0
    3.6185    6.3112    0.0052 H   0  0  0  0  0
    1.6253    4.9467    0.1418 H   0  0  0  0  0
    7.0154    4.8844   -0.7552 H   0  0  0  0  0
    7.5423    9.3771   -0.5406 H   0  0  0  0  0
   10.7620    6.3509   -1.4725 H   0  0  0  0  0
    1.8871   -3.1645    2.4971 H   0  0  0  0  0
    0.6173   -3.7226    1.4238 H   0  0  0  0  0
   -0.8119   -3.9081    4.5941 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
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 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
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 25 42  1  0  0  0
 27 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3093610

>  <PubChem CID>
72736700

>  <Formula>
C22H15N3O4S

>  <Molecular Weight>
417.439000

>  <IUPAC Name>
2-[1-[4-(1,3-thiazole-4-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=CN=C2C(=O)C3=CC=C(C=C3)NC(=O)C4=CSC=N4)CC(=O)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=CN=C2C(=O)C3=CC=C(C=C3)NC(=O)C4=CSC=N4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H15N3O4S/c26-19(27)9-14-10-23-20(17-4-2-1-3-16(14)17)21(28)13-5-7-15(8-6-13)25-22(29)18-11-30-12-24-18/h1-8,10-12H,9H2,(H,25,29)(H,26,27)

>  <InChI Key>
ARHSQYCGAQRIMP-UHFFFAOYSA-N

