
 CHEMBL101606

 71 74  0  0  0  0  0  0  0  0999 V2000
    5.4114   -1.1913   -0.7784 C   0  0  0  0  0
    4.4225   -2.2387    0.2660 S   0  0  0  0  0
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   14.9155    4.8561    2.6509 O   0  0  0  0  0
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   14.0676    8.5500    8.9029 C   0  0  0  0  0
   13.7287    9.5751    9.7643 C   0  0  0  0  0
   12.8535   10.3730    9.0082 C   0  0  0  0  0
   12.6529    9.8996    7.7777 N   0  0  0  0  0
   14.1689    9.7822   11.1193 C   0  0  0  0  0
   13.8283   10.7085   11.8390 O   0  0  0  0  0
   15.0270    8.8433   11.5766 O   0  0  0  0  0
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    4.7729   -0.3817   -1.1398 H   0  0  0  0  0
    4.8758   -4.3843    0.5784 H   0  0  0  0  0
    6.3232   -4.1357    5.0133 H   0  0  0  0  0
    8.5216   -3.0571    4.8326 H   0  0  0  0  0
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   10.2670    1.4043    0.4636 H   0  0  0  0  0
   12.7434    1.4476    0.4410 H   0  0  0  0  0
   11.3477    3.3991   -0.3593 H   0  0  0  0  0
   12.9922    3.8012    0.1175 H   0  0  0  0  0
   11.3840    5.4765    1.0034 H   0  0  0  0  0
   10.4793    4.2406    1.8256 H   0  0  0  0  0
   13.2170    3.4009    4.2307 H   0  0  0  0  0
   11.5685    3.0005    3.8076 H   0  0  0  0  0
   14.0763    2.4590    2.1227 H   0  0  0  0  0
   13.1192    1.2557    2.9565 H   0  0  0  0  0
   12.2314    8.0183    3.3378 H   0  0  0  0  0
   12.1311    9.3168    5.4209 H   0  0  0  0  0
   14.8012    6.4521    7.2993 H   0  0  0  0  0
   14.8959    5.1857    5.2141 H   0  0  0  0  0
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   12.3531   11.2861    9.3087 H   0  0  0  0  0
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   11.1447   -1.3394    3.6797 H   0  0  0  0  0
    4.3735   -4.5789    3.9032 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL101606

>  <PubChem CID>
10121328

>  <Formula>
C25H31N5O8S2

>  <Molecular Weight>
593.670000

>  <IUPAC Name>
1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid

>  <XlogP>
-1.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CS(=O)(=O)NC1=C(C=CC(=C1)C(CNCC2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)N4C=C(C=N4)C(=O)O)O)O

>  <Isomeric SMILES>
CS(=O)(=O)NC1=C(C=CC(=C1)[C@H](CNCC2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)N4C=C(C=N4)C(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C25H31N5O8S2/c1-39(35,36)28-22-12-18(2-7-23(22)31)24(32)15-26-13-17-8-10-29(11-9-17)40(37,38)21-5-3-20(4-6-21)30-16-19(14-27-30)25(33)34/h2-7,12,14,16-17,24,26,28,31-32H,8-11,13,15H2,1H3,(H,33,34)/t24-/m0/s1

>  <InChI Key>
AYDIROIWJSURNI-DEOSSOPVSA-N

