
 CHEMBL172030

 79 83  0  0  0  0  0  0  0  0999 V2000
    4.3943    8.3053    5.2560 C   0  0  0  0  0
    3.8653    6.8777    5.0188 C   0  0  0  0  0
    4.3461    5.9724    6.1769 C   0  0  0  0  0
    2.3209    6.9103    5.1080 C   0  0  0  0  0
    4.3762    6.3962    3.6458 C   0  0  0  0  0
    5.6581    5.8304    3.5003 C   0  0  0  0  0
    6.1395    5.4163    2.2514 C   0  0  0  0  0
    5.3408    5.5590    1.1183 C   0  0  0  0  0
    4.0617    6.1019    1.2323 C   0  0  0  0  0
    3.6002    6.5380    2.4808 C   0  0  0  0  0
    5.9311    4.9614   -0.4557 S   0  0  0  0  0
    7.3713    4.8502   -0.3546 O   0  0  0  0  0
    5.0993    3.8115   -0.7504 O   0  0  0  0  0
    5.5153    6.1605   -1.5663 N   0  0  0  0  0
    6.4069    7.2587   -1.6932 C   0  0  0  0  0
    6.1948    8.4559   -1.0450 C   0  0  0  0  0
    7.1485    9.4174   -1.2974 C   0  0  0  0  0
    8.1808    9.2392   -2.1466 N   0  0  0  0  0
    8.2906    8.0256   -2.7391 C   0  0  0  0  0
    7.4201    7.0191   -2.5327 N   0  0  0  0  0
    9.4204    7.7925   -3.6905 C   0  0  0  0  0
    9.5456    6.5637   -4.2457 N   0  0  0  0  0
   10.5579    6.3782   -5.1110 C   0  0  0  0  0
   11.4400    7.3681   -5.4637 C   0  0  0  0  0
   11.2372    8.5855   -4.8597 C   0  0  0  0  0
   10.2509    8.8270   -3.9734 N   0  0  0  0  0
    7.0428   10.6233   -0.6281 O   0  0  0  0  0
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    7.5602   12.3257   -2.3083 C   0  0  0  0  0
    8.7230   12.9824   -2.9393 N   0  0  0  0  0
    8.4237   13.9396   -4.2964 S   0  0  0  0  0
    7.2113   14.6926   -4.0739 O   0  0  0  0  0
    9.6755   14.5802   -4.6407 O   0  0  0  0  0
    8.0657   12.9271   -5.7181 C   0  0  0  0  0
    7.5615   13.2521   -6.9645 C   0  0  0  0  0
    7.4391   12.1161   -7.8168 C   0  0  0  0  0
    7.8596   10.9619   -7.1952 C   0  0  0  0  0
    8.4318   11.2633   -5.6145 S   0  0  0  0  0
    5.1454    8.5721   -0.1857 O   0  0  0  0  0
    4.2681    9.6294   -0.3023 C   0  0  0  0  0
    3.7840   10.0966    0.9271 C   0  0  0  0  0
    2.8228   11.1016    0.9730 C   0  0  0  0  0
    2.3323   11.6376   -0.2130 C   0  0  0  0  0
    2.8041   11.1709   -1.4447 C   0  0  0  0  0
    3.7761   10.1634   -1.5054 C   0  0  0  0  0
    4.2377    9.6256   -2.6786 O   0  0  0  0  0
    4.0272   10.3925   -3.8612 C   0  0  0  0  0
    4.0472    8.9943    4.4772 H   0  0  0  0  0
    5.4902    8.3336    5.2543 H   0  0  0  0  0
    4.0548    8.6979    6.2215 H   0  0  0  0  0
    5.4322    6.0060    6.3110 H   0  0  0  0  0
    4.0575    4.9282    6.0097 H   0  0  0  0  0
    3.9091    6.2886    7.1321 H   0  0  0  0  0
    1.8823    7.6519    4.4315 H   0  0  0  0  0
    1.9879    7.1801    6.1174 H   0  0  0  0  0
    1.8888    5.9318    4.8677 H   0  0  0  0  0
    6.3120    5.6958    4.3583 H   0  0  0  0  0
    7.1264    4.9622    2.1833 H   0  0  0  0  0
    3.4055    6.1935    0.3731 H   0  0  0  0  0
    2.6123    6.9897    2.5136 H   0  0  0  0  0
    4.5460    6.4494   -1.4783 H   0  0  0  0  0
   10.6356    5.3766   -5.5242 H   0  0  0  0  0
   12.2423    7.1989   -6.1684 H   0  0  0  0  0
   11.8811    9.4324   -5.0795 H   0  0  0  0  0
    9.0105   11.1958   -1.0870 H   0  0  0  0  0
    8.0427   12.3509   -0.2119 H   0  0  0  0  0
    6.7942   13.0660   -2.0529 H   0  0  0  0  0
    7.1034   11.6188   -3.0050 H   0  0  0  0  0
    9.5033   12.3464   -3.1237 H   0  0  0  0  0
    7.2981   14.2664   -7.2419 H   0  0  0  0  0
    7.0643   12.1441   -8.8330 H   0  0  0  0  0
    7.8741    9.9571   -7.5960 H   0  0  0  0  0
    4.1598    9.6684    1.8537 H   0  0  0  0  0
    2.4513   11.4584    1.9304 H   0  0  0  0  0
    1.5710   12.4138   -0.1829 H   0  0  0  0  0
    2.3698   11.6020   -2.3417 H   0  0  0  0  0
    2.9754   10.3589   -4.1641 H   0  0  0  0  0
    4.6194    9.9423   -4.6634 H   0  0  0  0  0
    4.3695   11.4265   -3.7379 H   0  0  0  0  0
  1  2  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
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  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL172030

>  <PubChem CID>
9853077

>  <Formula>
C31H32N6O7S3

>  <Molecular Weight>
696.812000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCNS(=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)C3=NC=CC=N3)OCCNS(=O)(=O)C4=CC=CS4)OC5=CC=CC=C5OC

>  <InChI Std. ID>
InChI=1S/C31H32N6O7S3/c1-31(2,3)21-12-14-22(15-13-21)46(38,39)37-27-26(44-24-10-6-5-9-23(24)42-4)30(36-29(35-27)28-32-16-8-17-33-28)43-19-18-34-47(40,41)25-11-7-20-45-25/h5-17,20,34H,18-19H2,1-4H3,(H,35,36,37)

>  <InChI Key>
ASUNSLBCCFVKJD-UHFFFAOYSA-N

