
 BDBM50437875

 61 64  0  0  0  0  0  0  0  0999 V2000
    2.9738    0.7961    1.2069 C   0  0  0  0  0
    3.4405    0.4419   -0.1769 C   0  0  0  0  0
    4.2328    1.4033   -0.8400 C   0  0  0  0  0
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    4.2491   -6.7426    0.2725 N   0  0  0  0  0
    3.5557   -7.1734   -0.8551 C   0  0  0  0  0
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    2.4713   -3.9938    3.0341 N   0  0  0  0  0
    1.4489   -3.9297    3.7269 O   0  0  0  0  0
    0.8134   -1.6815   -0.4009 C   0  0  0  0  0
    0.2230   -1.8567   -1.6638 C   0  0  0  0  0
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   -4.0305    0.1652   -0.6275 C   0  0  0  0  0
   -7.6295   -0.3470   -1.6175 C   0  0  0  0  0
   -8.1914    0.7141   -1.4212 O   0  0  0  0  0
   -8.3095   -1.4328   -2.0271 O   0  0  0  0  0
    3.0775    1.8701    1.4004 H   0  0  0  0  0
    3.5759    0.2725    1.9550 H   0  0  0  0  0
    1.9169    0.5679    1.3421 H   0  0  0  0  0
    4.4650    2.3496   -0.3537 H   0  0  0  0  0
    5.3281    1.9443   -2.6139 H   0  0  0  0  0
    4.8324   -0.1935   -3.7682 H   0  0  0  0  0
    3.4891   -1.9087   -2.6596 H   0  0  0  0  0
    2.5183   -2.7892   -0.9043 H   0  0  0  0  0
    2.5330   -1.6967    1.9151 H   0  0  0  0  0
    3.8791   -2.5038    1.1496 H   0  0  0  0  0
    1.0883   -3.7683    1.4823 H   0  0  0  0  0
    4.4757   -5.3893    1.8673 H   0  0  0  0  0
    1.7259   -6.7911   -2.0041 H   0  0  0  0  0
    0.9730   -4.9114   -0.6006 H   0  0  0  0  0
    5.7104   -7.3025    1.6860 H   0  0  0  0  0
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   -3.4379    0.9589   -0.1755 H   0  0  0  0  0
   -9.2363   -1.1192   -2.0872 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8 21  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
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 30 33  1  0  0  0
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 35 61  1  0  0  0
M  END

>  <Chemical Name>
BDBM50437875

>  <PubChem CID>
91898722

>  <Formula>
C29H26N2O4

>  <Molecular Weight>
466.537000

>  <IUPAC Name>
4-[4-[(1R)-3-(1-methyl-6-oxopyridin-3-yl)-1-(2-methylphenyl)-3-nitrosopropyl]phenyl]benzoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC=C1C(CC(C2=CN(C(=O)C=C2)C)N=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)O

>  <Isomeric SMILES>
CC1=CC=CC=C1[C@H](CC(C2=CN(C(=O)C=C2)C)N=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H26N2O4/c1-19-5-3-4-6-25(19)26(17-27(30-35)24-15-16-28(32)31(2)18-24)22-11-7-20(8-12-22)21-9-13-23(14-10-21)29(33)34/h3-16,18,26-27H,17H2,1-2H3,(H,33,34)/t26-,27?/m1/s1

>  <InChI Key>
ANOSMWHBNFJLHV-AVJYQCBHSA-N

