Marvin 06240800072D 72 80 0 0 0 0 999 V2000 1.5111 1.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 1.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 1.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6604 0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4915 -1.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 -1.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -1.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 1.1749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 -0.0139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 -1.2299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 0.6142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6655 -0.7281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 2.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 3.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 -2.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 -3.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 2.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7618 3.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 3.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7118 4.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 5.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 -2.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -3.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 -3.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 -4.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5611 -5.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 2.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 -2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -2.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -1.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 -2.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 -0.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 0.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 -0.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 -0.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 2.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2432 2.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6462 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3678 1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 2.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1038 3.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1183 3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8399 4.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8544 5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 5.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5905 6.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3121 6.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 -0.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 -0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6316 0.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 -0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6028 -0.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 -1.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2954 -2.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 -3.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -3.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9736 -4.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6807 -4.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6662 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3733 -5.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3589 -6.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0660 -7.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 34 1 0 0 0 0 11 34 1 0 0 0 0 34 13 1 0 0 0 0 14 34 1 0 0 0 0 15 34 1 0 0 0 0 14 1 2 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 16 2 1 0 0 0 0 20 3 1 0 0 0 0 3 4 2 0 0 0 0 11 3 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 5 36 2 0 0 0 0 36 37 1 0 0 0 0 37 6 2 0 0 0 0 12 6 1 0 0 0 0 13 8 1 0 0 0 0 25 8 1 0 0 0 0 18 9 1 0 0 0 0 13 9 2 0 0 0 0 55 14 1 0 0 0 0 56 15 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 18 25 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 10 15 2 0 0 0 0 33 31 2 0 0 0 0 31 35 1 0 0 0 0 31 32 1 0 0 0 0 30 34 1 0 0 0 0 7 8 2 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 36 38 1 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 44 42 2 0 0 0 0 42 30 1 0 0 0 0 42 43 1 0 0 0 0 60 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 59 58 2 0 0 0 0 55 59 1 0 0 0 0 58 60 1 0 0 0 0 57 61 2 0 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEBI:50161 > motexafin gadolinium > 3 > MGd; Gd-Tex; Gd texaphyrin; gadolinium texaphyrin; (PB-7-11-233'2'4)-bis(acetato-kappaO)(9,10-diethyl-20,21-bis(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-4,15-dimethyl-8,11-imino-3,6:16,13-dinitrilo-1,18-benzodiazacycloeicosine-5,14-dipropanolato-kappaN(1),kappaN(18),kappaN(23),kappaN(24),kappaN(25))gadolinium > bis(acetato-kappaO){3,3'-[4,5-diethyl-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1(3,6).1(8,11).0(14,19)]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene-9,24-diyl-kappa(5)N(13),N(20),N(25),N(26),N(27)]dipropan-1-olato}gadolinium > Xcytrin > C52H72GdN5O14 > 1148.40338 > 1148.43169 > 0 > CCc1c(CC)c2C=C3C(CCCO)=C(C)C4=[N]3[Gd]356(OC(C)=O)(OC(C)=O)[N](=CC7=[N]3C(=Cc1n25)C(CCCO)=C7C)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1[N]6=C4 > InChI=1S/C48H66N5O10.2C2H4O2.Gd/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;+3/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;; > VAZLWPAHMORDGR-WRIGXHCHSA-L > 10643305 > 246252-06-2 > 1760576 > 246252-06-2 > 17112739 $$$$