
 BDBM50004615

 75 79  0  0  0  0  0  0  0  0999 V2000
    3.1173    0.6854   -3.4396 C   0  0  0  0  0
    2.6733    0.5897   -1.9937 C   0  0  0  0  0
    3.1705    1.7316   -1.2841 O   0  0  0  0  0
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    4.8490    0.5064   -0.3244 O   0  0  0  0  0
    4.6839    2.8436    0.1189 C   0  0  0  0  0
    3.8841    3.8710    0.4811 C   0  0  0  0  0
    4.3670    5.0630    0.9790 N   0  0  0  0  0
    5.6246    5.3458    0.8164 C   0  0  0  0  0
    6.6192    4.4432    0.1202 C   0  0  0  0  0
    6.1882    2.9748    0.2601 C   0  0  0  0  0
    6.7438    2.3764    1.5614 C   0  0  0  0  0
    6.0786    2.5778    2.7893 C   0  0  0  0  0
    6.5835    2.0627    3.9854 C   0  0  0  0  0
    7.7695    1.3394    3.9864 C   0  0  0  0  0
    8.4556    1.1398    2.7909 C   0  0  0  0  0
    7.9553    1.6578    1.5897 C   0  0  0  0  0
    8.9149    1.4071    0.1725 Cl  0  0  0  0  0
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    0.4127    3.0211    1.6869 C   0  0  0  0  0
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    1.6252    4.1140   -0.5816 C   0  0  0  0  0
   -1.7656    3.0930    0.5884 N   0  0  0  0  0
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   -3.8014    2.4235   -0.0727 N   0  0  0  0  0
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   -3.6184    3.9406    3.7034 C   0  0  0  0  0
   -4.8360    3.5018    3.3165 N   0  0  0  0  0
   -4.9738    2.9802    2.0697 C   0  0  0  0  0
   -2.0056    2.0209   -1.7213 C   0  0  0  0  0
    2.7093   -0.1400   -4.0292 H   0  0  0  0  0
    4.2096    0.6668   -3.5107 H   0  0  0  0  0
    2.7859    1.6315   -3.8814 H   0  0  0  0  0
    2.9920   -0.3556   -1.5424 H   0  0  0  0  0
    1.5801    0.6271   -1.9389 H   0  0  0  0  0
    7.6000    4.6168    0.5840 H   0  0  0  0  0
    6.6138    2.4162   -0.5833 H   0  0  0  0  0
    5.1513    3.1440    2.8427 H   0  0  0  0  0
    6.0460    2.2290    4.9164 H   0  0  0  0  0
    8.1622    0.9359    4.9162 H   0  0  0  0  0
    9.3881    0.5803    2.8012 H   0  0  0  0  0
   10.3835    4.9915   -2.8115 H   0  0  0  0  0
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    6.4926    3.3713   -3.8014 H   0  0  0  0  0
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    7.8721    3.0981   -4.8760 H   0  0  0  0  0
    6.9396    5.9231   -4.0126 H   0  0  0  0  0
    8.4260    5.7355   -4.9319 H   0  0  0  0  0
    8.4354    6.5896   -3.3710 H   0  0  0  0  0
    7.0848    6.5646    1.8040 H   0  0  0  0  0
    5.4092    7.1220    2.0096 H   0  0  0  0  0
    6.2386    7.3557    0.4488 H   0  0  0  0  0
    2.3928    2.9377    2.5207 H   0  0  0  0  0
   -0.0219    2.5616    2.5710 H   0  0  0  0  0
   -0.3355    4.2075   -1.4310 H   0  0  0  0  0
    2.0941    4.5436   -1.4650 H   0  0  0  0  0
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M  END

>  <Chemical Name>
BDBM50004615

>  <PubChem CID>
91928667

>  <Formula>
C33H33ClN4O4

>  <Molecular Weight>
585.101000

>  <IUPAC Name>
3-O-tert-butyl 5-O-ethyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=C(N=C(C(C1C2=CC=CC=C2Cl)C(=O)OC(C)(C)C)C)C3=CC=C(C=C3)N4C(=NC5=C4C=CN=C5)C

>  <Isomeric SMILES>
CCOC(=O)C1=C(N=C(C(C1C2=CC=CC=C2Cl)C(=O)OC(C)(C)C)C)C3=CC=C(C=C3)N4C(=NC5=C4C=CN=C5)C

>  <InChI Std. ID>
InChI=1S/C33H33ClN4O4/c1-7-41-31(39)29-28(23-10-8-9-11-24(23)34)27(32(40)42-33(4,5)6)19(2)36-30(29)21-12-14-22(15-13-21)38-20(3)37-25-18-35-17-16-26(25)38/h8-18,27-28H,7H2,1-6H3

>  <InChI Key>
ATQBPDDFTYJJCD-UHFFFAOYSA-N

