Mrv1909 05072017262D 101105 0 0 0 0 999 V2000 5.1397 -0.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 0.0425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7864 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.8240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2581 0.9856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 2.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 1.9289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6124 1.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7553 1.4532 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 0.7924 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 -0.4676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3397 -0.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 -1.8662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4655 -2.0338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 -2.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6009 -2.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 -3.7671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -4.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -4.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 -5.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 -5.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 -5.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 -6.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 -5.3826 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9349 -6.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 -6.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 -6.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9002 -7.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 -8.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 -7.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -8.8914 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1478 -6.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -5.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -5.1384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 -5.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 -4.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9568 -4.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 -5.0922 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4387 -4.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 -4.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 -3.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 -2.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 -1.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2477 -1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9896 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1792 -2.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 2.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7644 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0621 0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4202 -0.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1252 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 2.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 3.3837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 4.1997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5489 4.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 5.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 5.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 6.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 6.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 6.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0256 6.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0256 5.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 5.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 5.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 4.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 5.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3195 4.6681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 5.3080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0163 6.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 6.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 7.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 8.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 8.8914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 5.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 5.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 4.3370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 4.1658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4815 3.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 3.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 2.7562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 4.7845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4903 5.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 4.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4202 1.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 2.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3715 1.3155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 -0.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 1.9568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6734 0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 0.3155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7222 -5.0731 0.0000 Ga 0 1 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 6 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 13 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 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 24 25 2 0 0 0 0 24 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 19 42 1 0 0 0 0 17 43 2 0 0 0 0 15 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 2 0 0 0 0 52 58 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 6 0 0 0 63 64 1 0 0 0 0 64 65 2 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 69 68 2 0 0 0 0 70 69 1 0 0 0 0 71 70 2 0 0 0 0 72 71 1 0 0 0 0 67 72 2 0 0 0 0 64 72 1 0 0 0 0 62 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 1 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 76 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 1 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 8 88 1 0 0 0 0 85 89 1 0 0 0 0 89 90 1 6 0 0 0 89 91 1 0 0 0 0 4 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 2 0 0 0 0 59 98 1 0 0 0 0 98 51 1 6 0 0 0 98 95 1 0 0 0 0 95 97 1 0 0 0 0 97100 1 0 0 0 0 100 12 1 6 0 0 0 100 99 1 0 0 0 0 11 99 1 0 0 0 0 97 96 2 0 0 0 0 M CHG 4 26 -1 33 -1 40 -1 101 3 M ISO 1 101 68 M END > DB13925 > drugbank > [68Ga+3].C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(O)=O > InChI=1S/C65H90N14O19S2.Ga/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);/q;+3/p-3/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1-2 > XBJPSVQFCQFGDC-WSCOIBMGSA-K > C65H87GaN14O19S2 > 1500.54 > 1499.499317482 > 24 > 188 > 4.550826870078031 > 144.30934256066206 > 0 > 14 > 0 > 0 > (68Ga)gallium(3+) 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)-7,10-bis(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate > -0.99 > -8.351902508942787 > -4.37 > 1 > -2 > 6 > -2 > 2.8652480104029667 > 0.466250036507415 > 10.28438052108588 > 505.9499999999999 > 397.3440999999999 > 26 > 0 > 6.80e-02 g/l > (68Ga)gallium(3+) 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)-7,10-bis(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate > 0 > DB13925 > approved; investigational > Dotatate gallium Ga-68 > (68Ga)Gallium dotatate; 68Ga-DOTATATE; 68Ga-DOTATOC; DOTA-octreotate gallium Ga-68; Dotatate gallium Ga-68; Ga 68 DOTATOC; Gallium (68Ga) DOTA-tate; Gallium (68Ga) dotatate; Gallium (Ga 68) dotatate; Gallium 68 dotatate; Gallium dotatate, Ga-68; Gallium oxodotreotide Ga-68; Gallium-DOTA-octreotate Ga-68; Gallium-DOTA-octreotate, Ga-68; Gatate $$$$