
 CHEMBL321223

 79 86  0  0  0  0  0  0  0  0999 V2000
   12.7990    3.9386    4.2691 C   0  0  0  0  0
   11.5728    4.5366    4.8065 N   0  0  0  0  0
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    9.4158    2.6073    3.8516 H   0  0  0  0  0
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    5.9568    3.9063    7.1388 H   0  0  0  0  0
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    5.3388    1.6617    7.2862 H   0  0  0  0  0
    8.2870   -0.0171    7.0915 H   0  0  0  0  0
    6.0827   -2.2247    5.0402 H   0  0  0  0  0
   10.6869   -3.8529    6.0994 H   0  0  0  0  0
    9.8897   -1.7167    7.0561 H   0  0  0  0  0
   13.0341   -7.2222    2.7266 H   0  0  0  0  0
   11.1264   -4.1400    0.4179 H   0  0  0  0  0
    9.2990   -4.0254    2.0660 H   0  0  0  0  0
   13.7399   -6.4876    0.6964 H   0  0  0  0  0
    7.1436   -6.3760    6.2966 H   0  0  0  0  0
    7.4005   -8.1231    7.9847 H   0  0  0  0  0
   11.3184   -9.0400    6.4692 H   0  0  0  0  0
    8.7842   -9.7040    8.8317 H   0  0  0  0  0
    7.1073    9.5287    2.9965 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL321223

>  <PubChem CID>
15115524

>  <Formula>
C38H30BrN3O6S

>  <Molecular Weight>
736.637000

>  <IUPAC Name>
1-[4-(8-bromo-7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CCC2=CC(=C(C=C2C(C1)C3=CC=C(C=C3)NC(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O)O)Br

>  <Isomeric SMILES>
CN1CCC2=CC(=C(C=C2C(C1)C3=CC=C(C=C3)NC(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O)O)Br

>  <InChI Std. ID>
InChI=1S/C38H30BrN3O6S/c1-42-13-12-21-14-32(39)33(45)18-26(21)28(19-42)20-2-4-22(5-3-20)40-37(49)41-23-6-9-29-27(15-23)36(46)48-38(29)30-10-7-24(43)16-34(30)47-35-17-25(44)8-11-31(35)38/h2-11,14-18,28,43-45H,12-13,19H2,1H3,(H2,40,41,49)

>  <InChI Key>
AAOCWUJDPXXWHS-UHFFFAOYSA-N

