
 CHEMBL2113721

 86 89  0  0  0  0  0  0  0  0999 V2000
    5.3789    8.9971    3.4902 C   0  0  0  0  0
    4.7687    7.6773    3.0469 C   0  0  0  0  0
    5.1379    7.3453    1.6019 C   0  0  0  0  0
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    6.2290    7.2806    1.5071 H   0  0  0  0  0
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    4.9134    5.1886    1.7277 H   0  0  0  0  0
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    0.4032   10.1160   -0.8366 H   0  0  0  0  0
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    1.9916   10.7877    0.6250 H   0  0  0  0  0
    3.8042   11.6748   -0.6361 H   0  0  0  0  0
    4.2484   10.0504   -1.1622 H   0  0  0  0  0
    3.3661   10.7123   -3.1669 H   0  0  0  0  0
    2.2360   12.0993   -4.7337 H   0  0  0  0  0
    1.3135   12.5174   -0.5616 H   0  0  0  0  0
   -0.1931   15.3623    1.0783 H   0  0  0  0  0
    1.4020   14.8663    0.4913 H   0  0  0  0  0
    0.1464   13.6385    0.9166 H   0  0  0  0  0
   -1.3863   16.4233   -2.0069 H   0  0  0  0  0
   -0.8127   17.5545   -3.2255 H   0  0  0  0  0
    0.3586   16.9079   -2.0763 H   0  0  0  0  0
    2.7691   14.7563   -6.3154 H   0  0  0  0  0
    2.3035   15.7460   -4.9047 H   0  0  0  0  0
    1.4563   15.9412   -6.4516 H   0  0  0  0  0
   -3.9081    6.1459   -0.2691 H   0  0  0  0  0
   -2.8946    6.9790   -1.4548 H   0  0  0  0  0
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    0.0810    1.5422   -0.9178 H   0  0  0  0  0
    0.4551    2.5170   -2.3315 H   0  0  0  0  0
   -0.3251   -1.1800   -2.2408 H   0  0  0  0  0
    1.2021   -2.5046   -3.6504 H   0  0  0  0  0
    1.8361   -1.6967   -5.9097 H   0  0  0  0  0
    0.9363    0.4398   -6.7587 H   0  0  0  0  0
    6.1364    4.7246   -0.9775 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2113721

>  <PubChem CID>
10628536

>  <Formula>
C33H41BrN2O8S

>  <Molecular Weight>
705.661000

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

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCN(C(=O)NC1=C(C(=CC(=C1)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC)OC)OCCSC4=CC=CC=C4Br)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=CC=C4Br)O

>  <InChI Std. ID>
InChI=1S/C33H41BrN2O8S/c1-6-7-14-36(38)33(37)35-24-17-21(18-27(39-2)31(24)43-15-16-45-30-11-9-8-10-23(30)34)25-12-13-26(44-25)22-19-28(40-3)32(42-5)29(20-22)41-4/h8-11,17-20,25-26,38H,6-7,12-16H2,1-5H3,(H,35,37)/t25-,26-/m0/s1

>  <InChI Key>
ADGAICNUKKFKGZ-UIOOFZCWSA-N

