Synonyms: GB 110 | GB-110
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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9
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Hydrogen bond donors
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4
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Rotatable bonds
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17
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Topological polar surface area
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159.66
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Molecular weight
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608.37
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XLogP
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4.8
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No. Lipinski's rules broken
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1
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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NCC1CCN(CC1)C(=O)c1cccc(c1)CNC(=O)C(C(CC)C)NC(=O)C(NC(=O)c1ccno1)CC1CCCCC1
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Isomeric SMILES
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NCC1CCN(CC1)C(=O)c1cccc(c1)CNC(=O)[C@H](C(CC)C)NC(=O)[C@@H](NC(=O)c1ccno1)CC1CCCCC1
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InChI
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InChI=1S/C33H48N6O5/c1-3-22(2)29(38-30(40)27(19-23-8-5-4-6-9-23)37-31(41)28-12-15-36-44-28)32(42)35-21-25-10-7-11-26(18-25)33(43)39-16-13-24(20-34)14-17-39/h7,10-12,15,18,22-24,27,29H,3-6,8-9,13-14,16-17,19-21,34H2,1-2H3,(H,35,42)(H,37,41)(H,38,40)/t22?,27-,29-/m0/s1
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InChI Key
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HXLQLJFWNKMGET-KCPQSXFMSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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