
 CID 15005335

 68 72  0  0  0  0  0  0  0  0999 V2000
    3.2389   -0.5529   -2.3911 C   0  0  0  0  0
    2.5436    0.1745   -1.2559 C   0  0  0  0  0
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    6.9197    1.0337   -3.8151 C   0  0  0  0  0
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    7.7215    5.2094   -2.6798 O   0  0  0  0  0
    8.3901    6.0033   -0.7054 N   0  0  0  0  0
    8.4239    6.2037    0.6758 C   0  0  0  0  0
    9.2828    7.1904    1.1520 C   0  0  0  0  0
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    2.5528    3.7154    1.0997 C   0  0  0  0  0
    1.4190    4.5130    0.9054 C   0  0  0  0  0
    0.3051    4.4079    1.7488 C   0  0  0  0  0
    0.2875    3.4881    2.8091 C   0  0  0  0  0
    1.3962    2.6522    2.9728 C   0  0  0  0  0
    2.5200    2.7786    2.1408 C   0  0  0  0  0
   -0.8457    3.4395    3.6846 N   0  0  0  0  0
   -2.0920    3.9645    3.3878 C   0  0  0  0  0
   -2.8953    3.7243    4.4706 C   0  0  0  0  0
   -2.1999    3.0776    5.4420 N   0  0  0  0  0
   -0.9713    2.9233    4.9781 C   0  0  0  0  0
    0.1192    2.3617    5.8171 C   0  0  0  0  0
    2.7662   -1.5222   -2.5757 H   0  0  0  0  0
    4.2956   -0.7175   -2.1601 H   0  0  0  0  0
    3.2003    0.0390   -3.3112 H   0  0  0  0  0
    2.5943   -0.3952   -0.3218 H   0  0  0  0  0
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    3.6073    5.9740    0.7173 H   0  0  0  0  0
    6.6862    2.9464   -0.2264 H   0  0  0  0  0
    4.6554    4.1113   -3.2066 H   0  0  0  0  0
    4.8223    3.1368   -5.4568 H   0  0  0  0  0
    6.2665    1.1600   -5.8639 H   0  0  0  0  0
    7.5491    0.1664   -4.0013 H   0  0  0  0  0
    9.1283    6.4176   -1.2549 H   0  0  0  0  0
    9.8940    7.7797    0.4771 H   0  0  0  0  0
    9.9639    8.2369    2.9109 H   0  0  0  0  0
    8.5332    6.8771    4.4459 H   0  0  0  0  0
    7.0828    5.1050    3.4441 H   0  0  0  0  0
    5.4492    7.6856    0.4863 H   0  0  0  0  0
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    6.2868    7.6015   -1.0731 H   0  0  0  0  0
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    1.0115    2.9938    5.7963 H   0  0  0  0  0
    0.3685    1.3437    5.5063 H   0  0  0  0  0
   -0.2072    2.3030    6.8616 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CID 15005335

>  <PubChem CID>
15005335

>  <Formula>
C31H28ClN5O3

>  <Molecular Weight>
554.047000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)NC3=CC=CC=N3)C)C4=CC=C(C=C4)N5C=CN=C5C

>  <Isomeric SMILES>
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)NC3=CC=CC=N3)C)C4=CC=C(C=C4)N5C=CN=C5C

>  <InChI Std. ID>
InChI=1S/C31H28ClN5O3/c1-4-40-31(39)28-27(23-9-5-6-10-24(23)32)26(30(38)36-25-11-7-8-16-34-25)19(2)35-29(28)21-12-14-22(15-13-21)37-18-17-33-20(37)3/h5-18,27,35H,4H2,1-3H3,(H,34,36,38)

>  <InChI Key>
FCGSNXZAIYCCPV-UHFFFAOYSA-N

