
 CHEMBL172297

 81 85  0  0  0  0  0  0  0  0999 V2000
    3.8972    9.3789    5.2004 C   0  0  0  0  0
    3.1578    8.0338    5.0620 C   0  0  0  0  0
    3.3721    7.2121    6.3544 C   0  0  0  0  0
    1.6403    8.3236    4.9778 C   0  0  0  0  0
    3.7051    7.3097    3.8157 C   0  0  0  0  0
    4.9159    6.5909    3.8657 C   0  0  0  0  0
    5.4394    5.9544    2.7327 C   0  0  0  0  0
    4.7541    6.0250    1.5207 C   0  0  0  0  0
    3.5445    6.7131    1.4447 C   0  0  0  0  0
    3.0432    7.3688    2.5754 C   0  0  0  0  0
    5.3788    5.1456    0.1000 S   0  0  0  0  0
    6.7701    4.8517    0.3538 O   0  0  0  0  0
    4.4139    4.0919   -0.1381 O   0  0  0  0  0
    5.2369    6.2228   -1.1838 N   0  0  0  0  0
    6.2232    7.2339   -1.3125 C   0  0  0  0  0
    6.0123    8.5226   -0.8807 C   0  0  0  0  0
    7.0632    9.3785   -1.1129 C   0  0  0  0  0
    8.1785    9.0215   -1.7794 N   0  0  0  0  0
    8.2705    7.7451   -2.2014 C   0  0  0  0  0
    7.3212    6.8257   -1.9619 N   0  0  0  0  0
    9.4896    7.3505   -2.9988 C   0  0  0  0  0
    9.4012    6.3199   -4.1024 C   0  0  0  0  0
    9.5900    7.7655   -4.4514 C   0  0  0  0  0
    6.9593   10.6696   -0.6303 O   0  0  0  0  0
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    8.9700   13.9883   -3.5490 N   0  0  0  0  0
   10.2516   14.8860   -4.1787 S   0  0  0  0  0
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    9.7152   15.6528   -5.2812 O   0  0  0  0  0
   10.7796   16.1255   -3.0134 C   0  0  0  0  0
   11.9601   16.8396   -2.9177 C   0  0  0  0  0
   11.9630   17.7440   -1.8172 C   0  0  0  0  0
   10.7808   17.6970   -1.1124 C   0  0  0  0  0
    9.6618   16.6078   -1.8116 S   0  0  0  0  0
    4.8664    8.8593   -0.2284 O   0  0  0  0  0
    4.0087    9.7748   -0.8057 C   0  0  0  0  0
    3.2963   10.5442    0.1238 C   0  0  0  0  0
    2.3384   11.4622   -0.3014 C   0  0  0  0  0
    2.0794   11.6083   -1.6605 C   0  0  0  0  0
    2.7768   10.8374   -2.5947 C   0  0  0  0  0
    3.7483    9.9166   -2.1798 C   0  0  0  0  0
    4.3999    9.0859   -3.0521 O   0  0  0  0  0
    4.5897    9.5872   -4.3731 C   0  0  0  0  0
    3.7498   10.0073    4.3140 H   0  0  0  0  0
    4.9769    9.2346    5.3238 H   0  0  0  0  0
    3.5377    9.9410    6.0701 H   0  0  0  0  0
    4.4314    7.0964    6.6058 H   0  0  0  0  0
    2.9349    6.2108    6.2646 H   0  0  0  0  0
    2.9036    7.7029    7.2163 H   0  0  0  0  0
    1.4003    9.0376    4.1822 H   0  0  0  0  0
    1.2682    8.7643    5.9107 H   0  0  0  0  0
    1.0695    7.4053    4.7962 H   0  0  0  0  0
    5.4799    6.5097    4.7922 H   0  0  0  0  0
    6.3649    5.3883    2.8167 H   0  0  0  0  0
    2.9755    6.7529    0.5206 H   0  0  0  0  0
    2.1155    7.9222    2.4575 H   0  0  0  0  0
    4.2882    6.5589   -1.3213 H   0  0  0  0  0
   10.4164    7.3583   -2.4322 H   0  0  0  0  0
    8.4387    5.8634   -4.3074 H   0  0  0  0  0
   10.2412    5.6469   -4.2296 H   0  0  0  0  0
   10.5588    8.0798   -4.8216 H   0  0  0  0  0
    8.7535    8.2898   -4.9003 H   0  0  0  0  0
    9.0536   10.9371   -0.7338 H   0  0  0  0  0
    8.1100   12.2274   -0.0301 H   0  0  0  0  0
    7.1013   12.8475   -2.1610 H   0  0  0  0  0
    7.8612   11.5195   -2.9990 H   0  0  0  0  0
   10.0927   12.4240   -2.6638 H   0  0  0  0  0
    9.4877   13.6550   -1.5331 H   0  0  0  0  0
    8.1384   14.5712   -3.4541 H   0  0  0  0  0
   12.7813   16.7072   -3.6135 H   0  0  0  0  0
   12.7899   18.3937   -1.5553 H   0  0  0  0  0
   10.5130   18.2644   -0.2312 H   0  0  0  0  0
    3.4893   10.4217    1.1872 H   0  0  0  0  0
    1.7879   12.0527    0.4263 H   0  0  0  0  0
    1.3206   12.3115   -1.9964 H   0  0  0  0  0
    2.5177   10.9542   -3.6428 H   0  0  0  0  0
    3.6717    9.4813   -4.9595 H   0  0  0  0  0
    5.3647    8.9817   -4.8525 H   0  0  0  0  0
    4.9353   10.6273   -4.3685 H   0  0  0  0  0
  1  2  1  0  0  0
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  4 52  1  0  0  0
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  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 55  1  0  0  0
  7  8  2  0  0  0
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  8  9  1  0  0  0
  8 11  1  0  0  0
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 21 23  1  0  0  0
 21 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL172297

>  <PubChem CID>
9831249

>  <Formula>
C31H36N4O7S3

>  <Molecular Weight>
672.830000

>  <IUPAC Name>
N-[3-[6-[(4-tert-butylphenyl)sulfonylamino]-2-cyclopropyl-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxypropyl]thiophene-2-sulfonamide

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3CC3)OCCCNS(=O)(=O)C4=CC=CS4)OC5=CC=CC=C5OC

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3CC3)OCCCNS(=O)(=O)C4=CC=CS4)OC5=CC=CC=C5OC

>  <InChI Std. ID>
InChI=1S/C31H36N4O7S3/c1-31(2,3)22-14-16-23(17-15-22)44(36,37)35-29-27(42-25-10-6-5-9-24(25)40-4)30(34-28(33-29)21-12-13-21)41-19-8-18-32-45(38,39)26-11-7-20-43-26/h5-7,9-11,14-17,20-21,32H,8,12-13,18-19H2,1-4H3,(H,33,34,35)

>  <InChI Key>
BCRJIIJVFJJYRD-UHFFFAOYSA-N

