
 CHEMBL255454

 61 64  0  0  0  0  0  0  0  0999 V2000
    9.1126    1.4783   -0.1774 C   0  0  0  0  0
    7.8429    0.9770    0.4021 C   0  0  0  0  0
    7.0522    1.7926    1.1025 N   0  0  0  0  0
    6.0357    1.0034    1.5595 N   0  0  0  0  0
    6.1013   -0.2668    0.9896 C   0  0  0  0  0
    7.2880   -0.3101    0.2845 C   0  0  0  0  0
    5.0988   -1.1395    1.1236 O   0  0  0  0  0
    5.2096   -2.4527    0.7331 C   0  0  0  0  0
    4.2358   -2.9058   -0.1625 C   0  0  0  0  0
    4.1542   -4.2572   -0.4932 C   0  0  0  0  0
    5.0560   -5.1658    0.0605 C   0  0  0  0  0
    6.0197   -4.7222    0.9665 C   0  0  0  0  0
    6.0718   -3.3733    1.3473 C   0  0  0  0  0
    6.9634   -2.9660    2.3602 N   0  0  0  0  0
    7.0402   -3.4415    3.6512 C   0  0  0  0  0
    7.8454   -2.9123    4.4121 O   0  0  0  0  0
    6.1211   -4.3999    3.9886 N   0  0  0  0  0
    5.7729   -4.8705    5.2640 C   0  0  0  0  0
    6.2916   -4.3711    6.4524 C   0  0  0  0  0
    5.8325   -4.8661    7.6786 C   0  0  0  0  0
    4.8573   -5.8783    7.7511 C   0  0  0  0  0
    4.3506   -6.3735    6.5413 C   0  0  0  0  0
    4.8004   -5.8721    5.3173 C   0  0  0  0  0
    4.3801   -6.3855    9.1204 C   0  0  0  0  0
    3.6444   -5.2464    9.8562 C   0  0  0  0  0
    3.3879   -7.5705    9.0404 C   0  0  0  0  0
    5.5797   -6.8998    9.9270 C   0  0  0  0  0
    6.1128   -7.9963    9.8179 O   0  0  0  0  0
    6.0990   -6.0060   10.7959 O   0  0  0  0  0
    5.0586    1.5740    2.4262 C   0  0  0  0  0
    4.7820    2.9472    2.2619 C   0  0  0  0  0
    3.8059    3.5826    3.0326 C   0  0  0  0  0
    3.1028    2.8635    3.9903 C   0  0  0  0  0
    3.3974    1.5156    4.1942 C   0  0  0  0  0
    4.3806    0.8681    3.4305 C   0  0  0  0  0
    4.7950   -0.7176    3.9792 Cl  0  0  0  0  0
    9.9562    0.8777    0.1783 H   0  0  0  0  0
    9.3004    2.5204    0.1046 H   0  0  0  0  0
    9.0831    1.4227   -1.2692 H   0  0  0  0  0
    7.6815   -1.1461   -0.2760 H   0  0  0  0  0
    3.5148   -2.2045   -0.5772 H   0  0  0  0  0
    3.3800   -4.6072   -1.1708 H   0  0  0  0  0
    5.0000   -6.2190   -0.2015 H   0  0  0  0  0
    6.7239   -5.4403    1.3857 H   0  0  0  0  0
    7.2690   -2.0017    2.3551 H   0  0  0  0  0
    5.5387   -4.7407    3.2430 H   0  0  0  0  0
    7.0346   -3.5794    6.4623 H   0  0  0  0  0
    6.2535   -4.4334    8.5865 H   0  0  0  0  0
    3.5962   -7.1538    6.5147 H   0  0  0  0  0
    4.3738   -6.2801    4.4040 H   0  0  0  0  0
    4.2776   -4.3643   10.0059 H   0  0  0  0  0
    3.3078   -5.5693   10.8483 H   0  0  0  0  0
    2.7622   -4.9165    9.2931 H   0  0  0  0  0
    3.8168   -8.4249    8.5027 H   0  0  0  0  0
    2.4570   -7.2874    8.5343 H   0  0  0  0  0
    3.1212   -7.9275   10.0429 H   0  0  0  0  0
    6.8797   -6.4697   11.1626 H   0  0  0  0  0
    5.3100    3.5337    1.5107 H   0  0  0  0  0
    3.5999    4.6394    2.8831 H   0  0  0  0  0
    2.3476    3.3533    4.5991 H   0  0  0  0  0
    2.8768    0.9776    4.9850 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
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 21 22  1  0  0  0
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 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
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 26 56  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 33  2  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
 33 60  1  0  0  0
 34 35  2  0  0  0
 34 61  1  0  0  0
 35 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL255454

>  <PubChem CID>
44448870

>  <Formula>
C27H25ClN4O4

>  <Molecular Weight>
504.971000

>  <IUPAC Name>
2-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]-2-methylpropanoic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NN(C(=C1)OC2=CC=CC=C2NC(=O)NC3=CC=C(C=C3)C(C)(C)C(=O)O)C4=CC=CC=C4Cl

>  <Isomeric SMILES>
CC1=NN(C(=C1)OC2=CC=CC=C2NC(=O)NC3=CC=C(C=C3)C(C)(C)C(=O)O)C4=CC=CC=C4Cl

>  <InChI Std. ID>
InChI=1S/C27H25ClN4O4/c1-17-16-24(32(31-17)22-10-6-4-8-20(22)28)36-23-11-7-5-9-21(23)30-26(35)29-19-14-12-18(13-15-19)27(2,3)25(33)34/h4-16H,1-3H3,(H,33,34)(H2,29,30,35)

>  <InChI Key>
BIWUWZRQAXMURN-UHFFFAOYSA-N

