
 MLS003171619

 44 48  0  0  0  0  0  0  0  0999 V2000
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    5.5623   -0.3476   -0.7636 C   0  0  0  0  0
    5.2855    1.1338   -0.6104 C   0  0  0  0  0
    4.3081    1.2627    0.3025 C   0  0  0  0  0
    3.9283   -0.1335    0.7508 C   0  0  0  0  0
    3.2121   -0.7971   -0.4449 C   0  0  0  0  0
    4.3425   -0.9662   -1.4826 C   0  0  0  0  0
    4.4658   -2.4551   -1.6629 C   0  0  0  0  0
    5.2701   -2.9633   -2.4328 O   0  0  0  0  0
    3.5998   -3.0831   -0.7970 N   0  0  0  0  0
    2.7504   -2.1980   -0.1693 C   0  0  0  0  0
    1.7232   -2.4415    0.4493 O   0  0  0  0  0
    3.5125   -4.4937   -0.6441 C   0  0  0  0  0
    3.3699   -5.1063    0.6145 C   0  0  0  0  0
    3.2715   -6.5007    0.7274 C   0  0  0  0  0
    3.3363   -7.3210   -0.3985 C   0  0  0  0  0
    3.5125   -6.7236   -1.6481 C   0  0  0  0  0
    3.6055   -5.3285   -1.7693 C   0  0  0  0  0
    3.2651   -8.7268   -0.3419 N   0  0  0  0  0
    3.0252   -9.5075    0.7774 C   0  0  0  0  0
    2.8036   -9.1092    1.9157 O   0  0  0  0  0
    3.0345  -10.9812    0.5112 C   0  0  0  0  0
    2.6843  -11.8615    1.5307 C   0  0  0  0  0
    2.7053  -13.2243    1.2612 C   0  0  0  0  0
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    3.5204   -4.2326    2.1079 Cl  0  0  0  0  0
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    5.7658    1.9288   -1.1615 H   0  0  0  0  0
    3.8441    2.1810    0.6315 H   0  0  0  0  0
    3.4372   -0.1986    1.7225 H   0  0  0  0  0
    2.3796   -0.2037   -0.8391 H   0  0  0  0  0
    4.1049   -0.4892   -2.4392 H   0  0  0  0  0
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    3.5761   -7.3298   -2.5491 H   0  0  0  0  0
    3.7265   -4.9085   -2.7664 H   0  0  0  0  0
    3.3918   -9.2553   -1.2024 H   0  0  0  0  0
    2.3988  -11.4917    2.5113 H   0  0  0  0  0
    2.4331  -13.9384    2.0337 H   0  0  0  0  0
    3.1144  -14.7170   -0.2412 H   0  0  0  0  0
    3.7209  -13.0130   -1.9590 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6 11  1  0  0  0
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  6 35  1  0  0  0
  7  8  1  0  0  0
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  8  9  2  0  0  0
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 26 44  1  0  0  0
M  END

>  <Chemical Name>
MLS003171619

>  <PubChem CID>
54752951

>  <Formula>
C21H16ClN3O3

>  <Molecular Weight>
393.827000

>  <IUPAC Name>


>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C2C=CC1C3C2C(=O)N(C3=O)C4=C(C=C(C=C4)NC(=O)C5=CC=CC=N5)Cl

>  <Isomeric SMILES>
C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=C(C=C(C=C4)NC(=O)C5=CC=CC=N5)Cl

>  <InChI Std. ID>
InChI=1S/C21H16ClN3O3/c22-14-10-13(24-19(26)15-3-1-2-8-23-15)6-7-16(14)25-20(27)17-11-4-5-12(9-11)18(17)21(25)28/h1-8,10-12,17-18H,9H2,(H,24,26)/t11-,12+,17-,18+

>  <InChI Key>
LJUABYFUJVRUSJ-FRVJLOGJSA-N

