
 CHEMBL1682217

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.1148   -1.2015    2.2644 C   0  0  0  0  0
    1.2845   -0.7172    1.6790 C   0  0  0  0  0
    1.8793   -1.3942    0.6063 C   0  0  0  0  0
    1.2452   -2.5493    0.1160 C   0  0  0  0  0
    0.0709   -3.0483    0.7047 C   0  0  0  0  0
   -0.4853   -2.3671    1.7839 C   0  0  0  0  0
   -0.4660   -4.2338    0.1629 N   0  0  0  0  0
   -1.6021   -4.9092    0.5566 C   0  0  0  0  0
   -2.4150   -4.5558    1.3997 O   0  0  0  0  0
   -1.7284   -6.0917   -0.1471 N   0  0  0  0  0
   -2.7715   -7.0425    0.1636 C   0  0  0  0  0
   -2.4649   -8.1019    1.2071 C   0  0  0  0  0
   -3.5488   -8.8667    1.7054 C   0  0  0  0  0
   -3.3706   -9.8707    2.6666 C   0  0  0  0  0
   -2.1038  -10.1471    3.1597 C   0  0  0  0  0
   -1.0156   -9.4374    2.6673 C   0  0  0  0  0
   -1.1844   -8.4413    1.6900 C   0  0  0  0  0
    0.2917   -7.7486    1.1043 Cl  0  0  0  0  0
   -5.1709   -8.6504    1.1265 Cl  0  0  0  0  0
    3.1335   -0.8216   -0.0234 C   0  0  0  0  0
    4.1461   -1.8659   -0.5234 C   0  0  0  0  0
    5.3741   -1.2242   -1.0219 N   0  0  0  0  0
    6.3324   -2.2551   -1.4771 C   0  0  0  0  0
    7.5911   -1.5982   -2.0942 C   0  0  0  0  0
    8.5696   -2.6493   -2.5892 C   0  0  0  0  0
    9.5393   -3.2378   -1.7461 C   0  0  0  0  0
    9.7289   -2.8741   -0.3316 C   0  0  0  0  0
   10.6729   -3.4660    0.4134 C   0  0  0  0  0
   11.5600   -4.5113   -0.1457 C   0  0  0  0  0
   12.4174   -5.0417    0.5508 O   0  0  0  0  0
   11.3552   -4.8358   -1.4533 N   0  0  0  0  0
   10.3816   -4.2386   -2.2691 C   0  0  0  0  0
   10.2688   -4.6605   -3.5955 C   0  0  0  0  0
    9.3163   -4.0946   -4.4289 C   0  0  0  0  0
    8.4748   -3.0996   -3.9257 C   0  0  0  0  0
   11.1095   -5.6405   -4.0498 O   0  0  0  0  0
    7.1769   -0.7393   -3.1658 O   0  0  0  0  0
   -0.3371   -0.6705    3.0987 H   0  0  0  0  0
    1.7262    0.1972    2.0694 H   0  0  0  0  0
    1.6673   -3.0711   -0.7380 H   0  0  0  0  0
   -1.3914   -2.7122    2.2718 H   0  0  0  0  0
    0.0139   -4.6198   -0.6337 H   0  0  0  0  0
   -0.8720   -6.4875   -0.5024 H   0  0  0  0  0
   -3.0036   -7.5498   -0.7796 H   0  0  0  0  0
   -3.6508   -6.4644    0.4696 H   0  0  0  0  0
   -4.2213  -10.4443    3.0286 H   0  0  0  0  0
   -1.9612  -10.9224    3.9082 H   0  0  0  0  0
   -0.0207   -9.6731    3.0420 H   0  0  0  0  0
    3.6369   -0.1858    0.7175 H   0  0  0  0  0
    2.8316   -0.1683   -0.8514 H   0  0  0  0  0
    3.7013   -2.4479   -1.3382 H   0  0  0  0  0
    4.3900   -2.5580    0.2923 H   0  0  0  0  0
    5.7968   -0.6886   -0.2609 H   0  0  0  0  0
    5.8435   -2.8687   -2.2453 H   0  0  0  0  0
    6.6109   -2.9102   -0.6439 H   0  0  0  0  0
    8.0777   -0.9381   -1.3692 H   0  0  0  0  0
    9.1046   -2.1155    0.1216 H   0  0  0  0  0
   10.8353   -3.2126    1.4535 H   0  0  0  0  0
   11.9457   -5.5488   -1.8647 H   0  0  0  0  0
    9.2082   -4.4070   -5.4626 H   0  0  0  0  0
    7.7297   -2.6627   -4.5909 H   0  0  0  0  0
   10.9210   -5.7994   -4.9899 H   0  0  0  0  0
    6.3419   -0.3396   -2.8493 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
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 11 45  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
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 16 48  1  0  0  0
 17 18  1  0  0  0
 20 21  1  0  0  0
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 25 35  1  0  0  0
 25 26  2  0  0  0
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 26 32  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
 36 62  1  0  0  0
 37 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1682217

>  <PubChem CID>
44237669

>  <Formula>
C27H26Cl2N4O4

>  <Molecular Weight>
541.429000

>  <IUPAC Name>
1-[(2,6-dichlorophenyl)methyl]-3-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC(=C1)NC(=O)NCC2=C(C=CC=C2Cl)Cl)CCNCC(C3=C4C=CC(=O)NC4=C(C=C3)O)O

>  <Isomeric SMILES>
C1=CC(=CC(=C1)NC(=O)NCC2=C(C=CC=C2Cl)Cl)CCNCC(C3=C4C=CC(=O)NC4=C(C=C3)O)O

>  <InChI Std. ID>
InChI=1S/C27H26Cl2N4O4/c28-21-5-2-6-22(29)20(21)14-31-27(37)32-17-4-1-3-16(13-17)11-12-30-15-24(35)18-7-9-23(34)26-19(18)8-10-25(36)33-26/h1-10,13,24,30,34-35H,11-12,14-15H2,(H,33,36)(H2,31,32,37)

>  <InChI Key>
AGRBGRIZVSNPBG-UHFFFAOYSA-N

