65079 -OEChem-10061700123D 71 75 0 0 0 0 0 0 0999 V2000 0.4271 0.1908 1.8056 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 -2.5976 -1.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 2.0606 3.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 -2.3698 -0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3635 -3.7245 -1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4390 0.5930 3.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9243 2.2303 -2.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9294 -0.9884 2.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6563 1.9438 -2.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7798 -1.2620 1.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0983 -0.0260 -2.5342 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 0.5179 2.7601 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1026 2.7001 -1.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8293 0.1262 0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4829 -0.0110 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 -0.1281 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1172 -0.7254 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3654 -1.0885 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 1.2197 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -1.9041 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 -2.2445 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 2.1727 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 -0.1088 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7132 -0.8374 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 1.5253 2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 -0.6554 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7191 -1.7160 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 1.5909 -1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 -2.4478 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 -3.1213 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6713 -1.8241 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3954 -2.8570 -0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 3.5139 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7328 0.0306 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 -1.4126 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 2.9405 -1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 3.8954 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 0.7501 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4082 0.8824 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8601 0.2537 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2989 0.3255 -1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4325 -0.0916 1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5617 0.9561 -2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9877 -0.0481 1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6635 1.7704 -1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 0.8091 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 0.0500 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 0.8581 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 -3.3621 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 -4.0121 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 4.2480 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 -0.5541 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 1.0322 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 -1.6772 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8334 -2.0616 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 3.2554 -2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 4.9396 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8695 0.8006 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7835 1.7719 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0909 1.8987 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5851 0.4209 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5789 -0.3508 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 1.3029 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9239 -0.3028 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2658 0.2272 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 -1.9104 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9501 -4.4551 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7404 0.0345 3.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6661 2.2604 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0116 -1.1608 3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8697 2.8921 -2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 25 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 25 2 0 0 0 0 4 31 1 0 0 0 0 4 66 1 0 0 0 0 5 32 1 0 0 0 0 5 67 1 0 0 0 0 6 42 1 0 0 0 0 6 68 1 0 0 0 0 7 43 1 0 0 0 0 7 69 1 0 0 0 0 8 44 1 0 0 0 0 8 70 1 0 0 0 0 9 45 1 0 0 0 0 9 71 1 0 0 0 0 10 42 2 0 0 0 0 11 43 2 0 0 0 0 12 44 2 0 0 0 0 13 45 2 0 0 0 0 14 34 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 35 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 28 2 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 25 1 0 0 0 0 22 33 2 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 26 31 1 0 0 0 0 26 34 1 0 0 0 0 27 32 1 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 33 37 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 36 37 2 0 0 0 0 36 56 1 0 0 0 0 37 57 1 0 0 0 0 38 42 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 39 43 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 40 44 1 0 0 0 0 40 62 1 0 0 0 0 40 63 1 0 0 0 0 41 45 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 M END > DB11184 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DEGAKNSWVGKMLS-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)CN(CC(O)=O)CC1=CC2=C(OC3=CC(O)=C(CN(CC(O)=O)CC(O)=O)C=C3C22OC(=O)C3=CC=CC=C23)C=C1O > InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42) > DEGAKNSWVGKMLS-UHFFFAOYSA-N > C30H26N2O13 > 622.539 > 622.143488905 > 13 > 71 > 59.23168268021176 > 0 > 6 > 0 > 0 > 2-{[(7'-{[bis(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-yl)methyl](carboxymethyl)amino}acetic acid > 2.04 > -4.020893536946709 > -4.18 > 1 > 5 > -3 > 1.9528116124008532 > 1.5097104116107913 > 7.218855289482437 > 231.66999999999996 > 152.64390000000006 > 12 > 0 > 4.13e-02 g/l > calcein > 0 $$$$