
 CHEMBL3947427

 74 78  0  0  0  0  0  0  0  0999 V2000
   13.3068    8.0323   -2.6747 C   0  0  0  0  0
   13.4616    6.5144   -2.6635 C   0  0  0  0  0
   14.9233    6.1189   -2.8299 C   0  0  0  0  0
   13.0244    6.0404   -1.3841 O   0  0  0  0  0
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    9.7376    3.5223   -1.0527 C   0  0  0  0  0
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   11.6726    4.2179   -2.3212 C   0  0  0  0  0
    8.2856    2.5067   -0.8619 S   0  0  0  0  0
    7.4710    3.1169    0.1686 O   0  0  0  0  0
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    8.8841    1.0507   -0.2322 N   0  0  0  0  0
    9.7203    1.1587    0.9960 C   0  0  0  0  0
    9.9641   -0.2136    1.6520 C   0  0  0  0  0
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   13.9602   -8.5794    3.7688 N   0  0  0  0  0
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   15.2842   -9.8692    2.4718 C   0  0  0  0  0
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   13.5302   -5.0241   -2.0498 O   0  0  0  0  0
   11.8213   -5.2438   -3.4632 O   0  0  0  0  0
   12.2597    8.3090   -2.5091 H   0  0  0  0  0
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   13.8867    8.4967   -1.8697 H   0  0  0  0  0
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   15.3146    6.4425   -3.7989 H   0  0  0  0  0
   15.0383    5.0327   -2.7494 H   0  0  0  0  0
   11.3838    6.0353    0.5386 H   0  0  0  0  0
    9.3992    4.5914    0.8048 H   0  0  0  0  0
   10.3149    2.6664   -2.9553 H   0  0  0  0  0
   12.3163    4.0755   -3.1839 H   0  0  0  0  0
    9.2339    1.8124    1.7275 H   0  0  0  0  0
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    8.6166   -1.6872   -0.2476 H   0  0  0  0  0
   10.4410    0.4323   -1.5403 H   0  0  0  0  0
    8.8028   -0.0317   -2.0601 H   0  0  0  0  0
   11.1070   -3.4558   -0.6753 H   0  0  0  0  0
   11.9682   -3.8749    4.1547 H   0  0  0  0  0
   11.1027   -1.8133    3.2965 H   0  0  0  0  0
   13.4022   -6.6969    1.1460 H   0  0  0  0  0
   14.9005  -10.1862    4.5591 H   0  0  0  0  0
   14.9767   -8.7107    0.6248 H   0  0  0  0  0
   16.5049  -11.6477    2.9418 H   0  0  0  0  0
   15.3944  -11.2730    0.0513 H   0  0  0  0  0
   16.3217  -12.6981    0.6825 H   0  0  0  0  0
   18.2672  -11.2049    1.2184 H   0  0  0  0  0
   17.3488   -9.7764    0.5847 H   0  0  0  0  0
   10.4233   -5.4426   -1.2845 H   0  0  0  0  0
   11.2604   -6.9831   -1.4726 H   0  0  0  0  0
   12.5496   -4.8913   -4.0193 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3947427

>  <PubChem CID>
134146965

>  <Formula>
C28H33N5O7S

>  <Molecular Weight>
583.660000

>  <IUPAC Name>
2-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)carbamoyl]-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3)C(=O)NC4=NNC(=C4)C5CC5)OCC(=O)O

>  <Isomeric SMILES>
CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3)C(=O)NC4=NNC(=C4)C5CC5)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C28H33N5O7S/c1-18(2)40-21-6-8-22(9-7-21)41(37,38)33-13-11-32(12-14-33)20-5-10-23(25(15-20)39-17-27(34)35)28(36)29-26-16-24(30-31-26)19-3-4-19/h5-10,15-16,18-19H,3-4,11-14,17H2,1-2H3,(H,34,35)(H2,29,30,31,36)

>  <InChI Key>
BOEXHJOINAIRHK-UHFFFAOYSA-N

