
 CHEMBL2113730

 90 93  0  0  0  0  0  0  0  0999 V2000
    5.8768    8.6735    2.4632 C   0  0  0  0  0
    5.0870    7.4031    2.1925 C   0  0  0  0  0
    5.1422    7.0142    0.7163 C   0  0  0  0  0
    4.3314    5.7462    0.4448 C   0  0  0  0  0
    4.2752    5.4146   -0.9785 N   0  0  0  0  0
    3.4343    4.3802   -1.3706 C   0  0  0  0  0
    3.8935    3.3600   -1.8969 O   0  0  0  0  0
    2.1004    4.4649   -1.1342 N   0  0  0  0  0
    1.2155    5.5543   -0.9928 C   0  0  0  0  0
   -0.1310    5.2535   -0.7093 C   0  0  0  0  0
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   -0.6792    7.6003   -0.6569 C   0  0  0  0  0
    0.6444    7.9232   -1.0054 C   0  0  0  0  0
    1.5791    6.8867   -1.1851 C   0  0  0  0  0
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    2.1616    9.8629   -0.3190 C   0  0  0  0  0
    2.7354   10.9985   -1.1323 C   0  0  0  0  0
    2.5457   10.5134   -2.5693 C   0  0  0  0  0
    1.4739    9.5543   -2.5594 O   0  0  0  0  0
    2.2097   11.5700   -3.5946 C   0  0  0  0  0
    2.8020   11.5181   -4.8586 C   0  0  0  0  0
    2.4583   12.4471   -5.8426 C   0  0  0  0  0
    1.4975   13.4473   -5.6035 C   0  0  0  0  0
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    1.2348   12.5553   -3.3614 C   0  0  0  0  0
   -0.0997   14.4395   -4.1344 O   0  0  0  0  0
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    1.2080   14.2433   -6.6857 O   0  0  0  0  0
    0.7541   15.5644   -6.4277 C   0  0  0  0  0
    3.0505   12.2587   -7.0670 O   0  0  0  0  0
    3.9239   13.3291   -7.4187 C   0  0  0  0  0
   -2.3422    5.8689   -0.1572 O   0  0  0  0  0
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    0.2636    2.0648   -5.9238 C   0  0  0  0  0
    2.8688   -0.2657   -7.1653 O   0  0  0  0  0
    3.7451    0.6337   -7.8350 C   0  0  0  0  0
    5.6226    5.1166   -1.3911 O   0  0  0  0  0
    5.8383    8.9241    3.5281 H   0  0  0  0  0
    5.4655    9.5177    1.9002 H   0  0  0  0  0
    6.9275    8.5509    2.1810 H   0  0  0  0  0
    4.0463    7.5551    2.5009 H   0  0  0  0  0
    5.4924    6.5895    2.8052 H   0  0  0  0  0
    6.1870    6.8612    0.4195 H   0  0  0  0  0
    4.7635    7.8349    0.0981 H   0  0  0  0  0
    3.3143    5.8653    0.8305 H   0  0  0  0  0
    4.7670    4.8903    0.9767 H   0  0  0  0  0
    1.6443    3.5613   -1.1852 H   0  0  0  0  0
   -1.3877    8.4119   -0.5205 H   0  0  0  0  0
    2.5809    7.1476   -1.5132 H   0  0  0  0  0
    0.1584   10.0187   -1.0781 H   0  0  0  0  0
    2.9328    9.1016   -0.1734 H   0  0  0  0  0
    1.8131   10.1713    0.6714 H   0  0  0  0  0
    2.1821   11.9162   -0.9105 H   0  0  0  0  0
    3.7864   11.1995   -0.9007 H   0  0  0  0  0
    3.4487    9.9696   -2.8746 H   0  0  0  0  0
    3.5184   10.7365   -5.1021 H   0  0  0  0  0
    0.7143   12.5378   -2.4100 H   0  0  0  0  0
   -1.1869   15.5484   -2.8073 H   0  0  0  0  0
    0.3060   14.8839   -2.1338 H   0  0  0  0  0
   -1.1279   13.8232   -2.4319 H   0  0  0  0  0
    0.9140   16.1505   -7.3379 H   0  0  0  0  0
    1.3229   16.0461   -5.6252 H   0  0  0  0  0
   -0.3213   15.5758   -6.2271 H   0  0  0  0  0
    4.9366   12.9221   -7.5107 H   0  0  0  0  0
    3.9502   14.1512   -6.6934 H   0  0  0  0  0
    3.6221   13.7197   -8.3956 H   0  0  0  0  0
   -4.3038    6.3630    0.1182 H   0  0  0  0  0
   -3.4653    7.3729   -1.0657 H   0  0  0  0  0
   -3.1624    7.5783    0.7044 H   0  0  0  0  0
   -1.8811    4.2870   -2.1220 H   0  0  0  0  0
   -2.1060    2.8360   -1.1316 H   0  0  0  0  0
    0.0137    1.8687   -2.1086 H   0  0  0  0  0
    0.1896    3.3055   -3.1094 H   0  0  0  0  0
   -0.2735   -0.6905   -3.9991 H   0  0  0  0  0
    1.5986   -1.5242   -5.3742 H   0  0  0  0  0
    1.7447    2.2476   -7.4537 H   0  0  0  0  0
   -0.1046    3.0741   -6.0919 H   0  0  0  0  0
    4.6161    0.0632   -8.1715 H   0  0  0  0  0
    4.1031    1.4201   -7.1616 H   0  0  0  0  0
    3.2643    1.0614   -8.7201 H   0  0  0  0  0
    5.5158    4.2525   -1.8489 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  3  1  0  0  0
  2 50  1  0  0  0
  2 51  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
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  5 46  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 56  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2113730

>  <PubChem CID>
10842032

>  <Formula>
C34H44N2O9S

>  <Molecular Weight>
656.791000

>  <IUPAC Name>
1-butyl-1-hydroxy-3-[3-methoxy-2-[2-(4-methoxyphenyl)sulfanylethoxy]-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]urea

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCN(C(=O)NC1=C(C(=CC(=C1)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC)OC)OCCSC4=CC=C(C=C4)OC)O

>  <Isomeric SMILES>
CCCCN(C(=O)NC1=C(C(=CC(=C1)[C@@H]2CC[C@H](O2)C3=CC(=C(C(=C3)OC)OC)OC)OC)OCCSC4=CC=C(C=C4)OC)O

>  <InChI Std. ID>
InChI=1S/C34H44N2O9S/c1-7-8-15-36(38)34(37)35-26-18-22(19-29(40-3)32(26)44-16-17-46-25-11-9-24(39-2)10-12-25)27-13-14-28(45-27)23-20-30(41-4)33(43-6)31(21-23)42-5/h9-12,18-21,27-28,38H,7-8,13-17H2,1-6H3,(H,35,37)/t27-,28-/m0/s1

>  <InChI Key>
BLBBNYMZJGQSAQ-NSOVKSMOSA-N

