23724940 -OEChem-10051722463D 35 36 0 1 0 0 0 0 0999 V2000 0.3054 -0.8190 -3.2486 I 4 0 0 0 0 0 0 0 0 0 0 0 0.8285 -2.5204 2.5891 I 4 0 0 0 0 0 0 0 0 0 0 0 2.1995 3.3001 0.9764 I 4 0 0 0 0 0 0 0 0 0 0 0 1.6098 -1.8761 -0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 2.1113 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 2.0778 -1.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 2.2221 0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5889 0.8656 0.9665 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8922 -0.7860 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1552 0.6609 0.7729 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4249 -1.0767 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 -1.5481 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 -0.8737 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 -1.6133 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4969 -1.1423 -1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -1.8159 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7092 1.6701 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 -0.8454 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 0.4059 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8709 -1.0575 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9448 1.4451 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 -0.0180 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3111 1.2334 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4340 -1.0038 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 -1.4890 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 0.8788 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 -1.7001 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 -0.5096 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7540 1.7960 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9379 0.2075 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 0.6199 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 -2.0304 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8354 -0.1993 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 2.7710 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1182 1.8778 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 21 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 34 1 0 0 0 0 6 17 2 0 0 0 0 7 23 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 M ISO 3 1 131 2 131 3 131 M END > DB12425 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AUYYCJSJGJYCDS-UMVFHIKJSA-N/SDF?record_type=3d > N[C@@H](CC1=CC([131I])=C(OC2=CC([131I])=C(O)C=C2)C([131I])=C1)C(O)=O > InChI=1S/C15H12I3NO4/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)/t12-/m0/s1/i16+4,17+4,18+4 > AUYYCJSJGJYCDS-UMVFHIKJSA-N > C15H12I3NO4 > 662.982 > 662.795005374 > 4 > 35 > 44.038374774360534 > 1 > 3 > 0 > 0 > (2S)-2-amino-3-{4-[4-hydroxy-3-(¹³¹I)iodophenoxy]-3,5-di(¹³¹I)iodophenyl}propanoic acid > 0.82 > 2.798504958851472 > -4.52 > 0 > 2 > 0 > 8.49112819466963 > 0.3025527340740384 > 9.482304489227937 > 92.78 > 113.42549999999999 > 5 > 0 > 1.95e-02 g/l > liothyronine I 131 > 0 $$$$