
 CHEMBL320900

 71 76  0  0  0  0  0  0  0  0999 V2000
    3.3947   -0.7883   -2.0992 C   0  0  0  0  0
    2.7043   -0.0664   -0.9586 C   0  0  0  0  0
    3.1312    1.2996   -0.9229 O   0  0  0  0  0
    4.1820    1.5906   -0.1159 C   0  0  0  0  0
    4.8140    0.8162    0.5830 O   0  0  0  0  0
    4.4761    3.0291   -0.2427 C   0  0  0  0  0
    3.5945    3.9766    0.1506 C   0  0  0  0  0
    3.8496    5.3083   -0.1449 N   0  0  0  0  0
    5.0591    5.7774   -0.6353 C   0  0  0  0  0
    6.0538    4.9022   -0.9126 C   0  0  0  0  0
    5.8121    3.3891   -0.8890 C   0  0  0  0  0
    5.9039    2.7791   -2.2962 C   0  0  0  0  0
    5.1221    3.3275   -3.3371 C   0  0  0  0  0
    5.1665    2.8078   -4.6313 C   0  0  0  0  0
    5.9770    1.7145   -4.9121 C   0  0  0  0  0
    6.7439    1.1440   -3.8977 C   0  0  0  0  0
    6.7138    1.6710   -2.6000 C   0  0  0  0  0
    7.7003    0.8865   -1.4183 Cl  0  0  0  0  0
    7.4216    5.3576   -1.2697 C   0  0  0  0  0
    7.8762    5.1366   -2.3918 O   0  0  0  0  0
    8.1737    6.0831   -0.3897 N   0  0  0  0  0
    7.9523    6.3860    0.9570 C   0  0  0  0  0
    8.7717    7.3506    1.5368 C   0  0  0  0  0
    8.5506    7.7222    2.8624 C   0  0  0  0  0
    7.5335    7.1078    3.5790 C   0  0  0  0  0
    6.7837    6.1411    2.9360 C   0  0  0  0  0
    6.9765    5.7737    1.6504 N   0  0  0  0  0
    5.1490    7.2714   -0.8049 C   0  0  0  0  0
    2.3428    3.7116    0.9074 C   0  0  0  0  0
    1.1696    4.4021    0.5831 C   0  0  0  0  0
    0.0125    4.2638    1.3593 C   0  0  0  0  0
   -0.0274    3.4008    2.4611 C   0  0  0  0  0
    1.1320    2.6753    2.7587 C   0  0  0  0  0
    2.3089    2.8528    2.0151 C   0  0  0  0  0
   -1.2528    3.2724    3.2611 C   0  0  0  0  0
   -2.6101    3.3124    2.8955 C   0  0  0  0  0
   -3.4492    3.1582    3.9865 N   0  0  0  0  0
   -2.6252    3.0315    4.9825 C   0  0  0  0  0
   -1.3099    3.1105    4.6329 N   0  0  0  0  0
   -0.4299    3.0294    5.6960 C   0  0  0  0  0
   -1.0683    2.8632    6.8673 C   0  0  0  0  0
   -2.8262    2.8154    6.6938 S   0  0  0  0  0
   -3.2234    3.4784    1.5535 C   0  0  0  0  0
    3.0018   -1.8030   -2.2098 H   0  0  0  0  0
    4.4735   -0.8470   -1.9256 H   0  0  0  0  0
    3.2513   -0.2491   -3.0416 H   0  0  0  0  0
    2.8752   -0.5714   -0.0018 H   0  0  0  0  0
    1.6229   -0.0557   -1.1313 H   0  0  0  0  0
    3.2602    5.9948    0.3178 H   0  0  0  0  0
    6.5954    2.9800   -0.2392 H   0  0  0  0  0
    4.4751    4.1820   -3.1449 H   0  0  0  0  0
    4.5709    3.2637   -5.4179 H   0  0  0  0  0
    6.0157    1.3087   -5.9193 H   0  0  0  0  0
    7.3715    0.2859   -4.1254 H   0  0  0  0  0
    9.0179    6.4403   -0.8132 H   0  0  0  0  0
    9.5562    7.8393    0.9689 H   0  0  0  0  0
    9.1641    8.4891    3.3272 H   0  0  0  0  0
    7.3311    7.3731    4.6106 H   0  0  0  0  0
    5.9784    5.6213    3.4472 H   0  0  0  0  0
    4.9791    7.7780    0.1503 H   0  0  0  0  0
    4.3769    7.6023   -1.5096 H   0  0  0  0  0
    6.1055    7.6127   -1.2073 H   0  0  0  0  0
    1.1450    5.0705   -0.2753 H   0  0  0  0  0
   -0.8524    4.8614    1.0879 H   0  0  0  0  0
    1.1500    1.9549    3.5726 H   0  0  0  0  0
    3.2002    2.3101    2.3266 H   0  0  0  0  0
    0.6357    3.1033    5.5534 H   0  0  0  0  0
   -0.5951    2.7712    7.8359 H   0  0  0  0  0
   -4.2982    3.2741    1.5900 H   0  0  0  0  0
   -2.7734    2.7920    0.8305 H   0  0  0  0  0
   -3.0972    4.5052    1.1976 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
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 17 18  1  0  0  0
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 24 25  2  0  0  0
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 35 36  2  0  0  0
 35 39  1  0  0  0
 36 37  1  0  0  0
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 37 38  2  0  0  0
 38 42  1  0  0  0
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 39 40  1  0  0  0
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 43 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL320900

>  <PubChem CID>
15005345

>  <Formula>
C33H28ClN5O3S

>  <Molecular Weight>
610.129000

>  <IUPAC Name>
ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)NC3=CC=CC=N3)C)C4=CC=C(C=C4)C5=C(N=C6N5C=CS6)C

>  <Isomeric SMILES>
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)NC3=CC=CC=N3)C)C4=CC=C(C=C4)C5=C(N=C6N5C=CS6)C

>  <InChI Std. ID>
InChI=1S/C33H28ClN5O3S/c1-4-42-32(41)28-27(23-9-5-6-10-24(23)34)26(31(40)38-25-11-7-8-16-35-25)19(2)36-29(28)21-12-14-22(15-13-21)30-20(3)37-33-39(30)17-18-43-33/h5-18,27,36H,4H2,1-3H3,(H,35,38,40)

>  <InChI Key>
CFSAOLMFARGDEU-UHFFFAOYSA-N

