
 CHEMBL1766351

 43 46  0  0  0  0  0  0  0  0999 V2000
   -1.4458    2.7742   -1.4848 C   0  0  0  0  0
   -0.7813    1.5550   -1.4965 C   0  0  0  0  0
    0.5369    1.4794   -1.9631 C   0  0  0  0  0
    1.2216    2.6125   -2.4436 C   0  0  0  0  0
    0.5279    3.8313   -2.4096 C   0  0  0  0  0
   -0.7888    3.9129   -1.9346 C   0  0  0  0  0
    2.5607    2.4872   -2.9694 N   0  0  0  0  0
    3.3782    3.5794   -3.3036 C   0  0  0  0  0
    3.1358    4.7707   -3.1219 O   0  0  0  0  0
    4.6666    3.2616   -3.9548 C   0  0  0  0  0
    5.4433    4.2904   -4.5099 C   0  0  0  0  0
    6.6157    3.9907   -5.2025 C   0  0  0  0  0
    7.0191    2.6661   -5.3404 C   0  0  0  0  0
    6.2576    1.6389   -4.7770 C   0  0  0  0  0
    5.0832    1.9418   -4.0703 C   0  0  0  0  0
    4.1732    0.9192   -3.5387 C   0  0  0  0  0
    2.9924    1.1796   -3.0807 N   0  0  0  0  0
    4.6146   -0.3983   -3.5520 N   0  0  0  0  0
    3.8971   -1.5767   -3.4095 C   0  0  0  0  0
    4.5157   -2.6093   -3.1573 O   0  0  0  0  0
    2.5635   -1.4568   -3.6781 N   0  0  0  0  0
    1.5891   -2.4655   -3.8124 C   0  0  0  0  0
    1.8126   -3.7937   -3.4415 C   0  0  0  0  0
    0.8051   -4.7526   -3.6012 C   0  0  0  0  0
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   -0.6651   -3.0765   -4.5187 C   0  0  0  0  0
    0.3380   -2.1189   -4.3557 C   0  0  0  0  0
    0.0107   -0.5095   -4.9057 Cl  0  0  0  0  0
   -2.4701    2.8379   -1.1274 H   0  0  0  0  0
   -1.2835    0.6556   -1.1470 H   0  0  0  0  0
    1.0193    0.5056   -1.9402 H   0  0  0  0  0
    0.9697    4.7545   -2.7684 H   0  0  0  0  0
   -1.2984    4.8738   -1.9285 H   0  0  0  0  0
    5.1207    5.3275   -4.4273 H   0  0  0  0  0
    7.2008    4.7913   -5.6517 H   0  0  0  0  0
    7.9197    2.4297   -5.9054 H   0  0  0  0  0
    6.5838    0.6175   -4.9457 H   0  0  0  0  0
    5.6076   -0.5794   -3.5370 H   0  0  0  0  0
    2.2446   -0.5090   -3.8696 H   0  0  0  0  0
    2.7573   -4.1124   -3.0113 H   0  0  0  0  0
    0.9918   -5.7810   -3.3040 H   0  0  0  0  0
   -1.2073   -5.1445   -4.2639 H   0  0  0  0  0
   -1.6241   -2.8010   -4.9502 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7 17  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
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 15 16  1  0  0  0
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 18 19  1  0  0  0
 18 38  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 43  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1766351

>  <PubChem CID>
52937927

>  <Formula>
C21H15ClN4O2

>  <Molecular Weight>
390.827000

>  <IUPAC Name>
1-(2-chlorophenyl)-3-(4-oxo-3-phenylphthalazin-1-yl)urea

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C(=N2)NC(=O)NC4=CC=CC=C4Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C(=N2)NC(=O)NC4=CC=CC=C4Cl

>  <InChI Std. ID>
InChI=1S/C21H15ClN4O2/c22-17-12-6-7-13-18(17)23-21(28)24-19-15-10-4-5-11-16(15)20(27)26(25-19)14-8-2-1-3-9-14/h1-13H,(H2,23,24,25,28)

>  <InChI Key>
AGLMEUZMKJWGHN-UHFFFAOYSA-N

