23666110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 53 53 53 11 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 4 1 6 -1 1 2 3 4 5 5 6 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 19 19 20 20 21 21 22 23 23 16 17 22 6 15 19 18 18 24 35 11 30 31 11 12 25 26 18 27 13 14 17 28 16 29 16 17 20 21 22 32 23 33 24 24 34 1 1 1 7 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 11 9 10 18 27 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 2.5369 6.001 7.7331 2.5369 4.269 2.5369 4.269 7.7331 2.5369 4.269 3.403 4.269 5.135 3.403 4.269 3.403 5.135 3.403 5.135 6.001 5.135 6.8671 6.001 6.8671 4.481 4.8796 3.403 5.672 2.866 2 2.5369 6.001 4.5981 6.001 7.7331 1.19 1.19 2.19 -4.81 2.19 -3.81 -3.81 4.19 -1.81 -1.81 -2.31 -0.81 -0.31 -0.31 1.19 0.69 0.69 -3.31 2.69 2.19 3.69 2.69 4.19 3.69 -2.3926 -1.7023 -1.69 -0.62 -0.62 -2.12 -1.19 1.57 4 4.81 4.81 5 8 8 8 8 8 8 8 8 8 8 8 8 11 12 12 13 14 15 15 19 19 20 21 22 23 9 13 14 17 16 16 17 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 408 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723820000300000000000000000000000000000000306000000000000000014000001E00300800000C2CC39804300E80400600880220D208000208002020000888818608880E263286B11B827820A4D01108B807D8C8A08E21000000000000004200000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2<I>S</I>)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2S)-2-azanyl-3-[3,5-bis(iodanyl)-4-(3-iodanyl-4-oxidanyl-phenoxy)phenyl]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propionate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H12I3NO4.Na/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/q;+1/p-1/t12-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SBXXSUDPJJJJLC-YDALLXLXSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 672.7720 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11I3NNaO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 672.95 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)[O-])N)I)I)O.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)[O-])N)I)I)O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 672.7720 24 1 1 0 0 0 0 0 2 -1