
 BDBM50004624

 67 71  0  0  0  0  0  0  0  0999 V2000
    2.1826   -0.4495   -1.5320 C   0  0  0  0  0
    2.5133    0.9255   -2.0854 C   0  0  0  0  0
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    7.9943    1.2047    3.8554 C   0  0  0  0  0
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    7.4479    4.4190   -1.8889 N   0  0  0  0  0
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    7.0244    5.6649   -3.8816 N   0  0  0  0  0
    5.9763    6.5989    1.7434 C   0  0  0  0  0
    2.2765    3.6062    1.1140 C   0  0  0  0  0
    1.4325    4.7142    0.9573 C   0  0  0  0  0
    0.0510    4.6143    1.1821 C   0  0  0  0  0
   -0.5296    3.4011    1.5687 C   0  0  0  0  0
    0.3193    2.3006    1.7553 C   0  0  0  0  0
    1.7017    2.4053    1.5519 C   0  0  0  0  0
   -1.9672    3.2734    1.7855 C   0  0  0  0  0
   -3.1178    3.9502    1.4103 C   0  0  0  0  0
   -4.2256    3.3239    1.9453 N   0  0  0  0  0
   -3.7196    2.3121    2.6075 C   0  0  0  0  0
   -2.3676    2.2096    2.5597 O   0  0  0  0  0
   -3.2917    5.1429    0.5543 C   0  0  0  0  0
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    1.4657   -0.3782   -0.7087 H   0  0  0  0  0
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    6.4388    2.5127   -0.5134 H   0  0  0  0  0
    5.0712    2.6608    2.9918 H   0  0  0  0  0
    6.1770    1.6630    4.9119 H   0  0  0  0  0
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    9.6783    0.8931    2.5658 H   0  0  0  0  0
    8.0415    3.7191   -1.4652 H   0  0  0  0  0
    9.2754    3.2106   -3.3397 H   0  0  0  0  0
    9.8012    3.6904   -5.7115 H   0  0  0  0  0
    8.5168    5.4706   -6.9099 H   0  0  0  0  0
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M  END

>  <Chemical Name>
BDBM50004624

>  <PubChem CID>
53641826

>  <Formula>
C31H27ClN4O4

>  <Molecular Weight>
555.031000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=C(N=C(C(C1C2=CC=CC=C2Cl)C(=O)NC3=CC=CC=N3)C)C4=CC=C(C=C4)C5=C(N=CO5)C

>  <Isomeric SMILES>
CCOC(=O)C1=C(N=C(C(C1C2=CC=CC=C2Cl)C(=O)NC3=CC=CC=N3)C)C4=CC=C(C=C4)C5=C(N=CO5)C

>  <InChI Std. ID>
InChI=1S/C31H27ClN4O4/c1-4-39-31(38)27-26(22-9-5-6-10-23(22)32)25(30(37)36-24-11-7-8-16-33-24)18(2)35-28(27)20-12-14-21(15-13-20)29-19(3)34-17-40-29/h5-17,25-26H,4H2,1-3H3,(H,33,36,37)

>  <InChI Key>
AGNYLCYZRJEYLT-UHFFFAOYSA-N

