5241 -OEChem-10051722093D 32 32 0 0 0 0 0 0 0999 V2000 0.0335 2.0425 -1.3411 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0823 0.4173 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.0906 -2.9213 0.3626 I 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 2.0499 1.3979 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 1.4089 -0.7807 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 0.0995 -0.6743 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0923 1.5148 0.3789 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 0.0129 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 -0.6538 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 0.7391 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 0.0377 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1279 -1.9726 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 -0.5898 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 -2.6000 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 -1.9086 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 1.4280 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 0.7567 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 1.6578 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 1.9804 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 -0.6993 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 0.6945 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 1.5005 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 0.0342 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 -3.6288 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 0.7427 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5654 0.7644 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3453 1.7955 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6050 2.5272 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2347 2.8887 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 2.2186 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2747 1.2066 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7138 2.4816 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 32 1 0 0 0 0 5 16 2 0 0 0 0 6 13 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > DB09333 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YQNFBOJPTAXAKV-UHFFFAOYSA-N/SDF?record_type=3d > CN(C)C=NC1=C(I)C=C(I)C(CCC(O)=O)=C1I > InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19) > YQNFBOJPTAXAKV-UHFFFAOYSA-N > C12H13I3N2O2 > 597.961 > 597.81111 > 4 > 32 > 40.232829260324706 > 1 > 1 > 0 > 0 > 3-(3-{[(dimethylamino)methylidene]amino}-2,4,6-triiodophenyl)propanoic acid > 3.59 > 3.4028894464952644 > -4.86 > 0 > 1 > -1 > 1.9857010540379192 > 4.155761856904471 > 52.900000000000006 > 104.90850000000002 > 4 > 0 > 8.19e-03 g/l > ipodate sodium > 0 $$$$