
 ML182

 44 48  0  0  0  0  0  0  0  0999 V2000
    3.8921   -0.7345    1.6090 C   0  0  0  0  0
    4.5375   -0.2085    0.3193 C   0  0  0  0  0
    4.0750    1.2305    0.4259 C   0  0  0  0  0
    2.8486    1.2141    0.9742 C   0  0  0  0  0
    2.4920   -0.2359    1.2287 C   0  0  0  0  0
    2.2686   -0.8796   -0.1545 C   0  0  0  0  0
    3.6807   -0.8751   -0.7791 C   0  0  0  0  0
    4.0021   -2.3300   -0.9876 C   0  0  0  0  0
    5.0493   -2.7126   -1.4946 O   0  0  0  0  0
    2.9742   -3.0918   -0.4815 N   0  0  0  0  0
    1.8934   -2.3309   -0.0903 C   0  0  0  0  0
    0.7616   -2.7055    0.1843 O   0  0  0  0  0
    2.9431   -4.5109   -0.5194 C   0  0  0  0  0
    2.4907   -5.2846    0.5652 C   0  0  0  0  0
    2.4135   -6.6815    0.4680 C   0  0  0  0  0
    2.7929   -7.3374   -0.7025 C   0  0  0  0  0
    3.2785   -6.5781   -1.7700 C   0  0  0  0  0
    3.3676   -5.1831   -1.6753 C   0  0  0  0  0
    2.7348   -8.7325   -0.8698 N   0  0  0  0  0
    2.3575   -9.6854    0.0600 C   0  0  0  0  0
    1.9877   -9.4874    1.2109 O   0  0  0  0  0
    2.4553  -11.0892   -0.4584 C   0  0  0  0  0
    2.2483  -12.1596    0.4038 C   0  0  0  0  0
    2.3705  -13.4471   -0.1071 C   0  0  0  0  0
    2.6833  -13.6187   -1.4520 C   0  0  0  0  0
    2.8689  -12.4911   -2.2394 C   0  0  0  0  0
    2.7719  -11.2239   -1.7791 N   0  0  0  0  0
    2.1830   -4.6015    2.1307 Cl  0  0  0  0  0
    4.2893   -0.2630    2.5182 H   0  0  0  0  0
    3.9622   -1.8191    1.7313 H   0  0  0  0  0
    5.6171   -0.3512    0.2611 H   0  0  0  0  0
    4.6189    2.0987    0.0836 H   0  0  0  0  0
    2.2088    2.0645    1.1598 H   0  0  0  0  0
    1.7256   -0.4067    1.9856 H   0  0  0  0  0
    1.5458   -0.3401   -0.7765 H   0  0  0  0  0
    3.7083   -0.3468   -1.7382 H   0  0  0  0  0
    2.0667   -7.2365    1.3340 H   0  0  0  0  0
    3.5972   -7.0583   -2.6926 H   0  0  0  0  0
    3.7405   -4.6321   -2.5368 H   0  0  0  0  0
    3.0149   -9.1222   -1.7682 H   0  0  0  0  0
    2.0067  -11.9940    1.4492 H   0  0  0  0  0
    2.2239  -14.3081    0.5396 H   0  0  0  0  0
    2.7810  -14.6122   -1.8774 H   0  0  0  0  0
    3.1093  -12.5864   -3.2952 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
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 27  2  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
ML182

>  <PubChem CID>
46869947

>  <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]1C3[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?/m1/s1

>  <InChI Key>
LJUABYFUJVRUSJ-KNGMQDLYSA-N

