Mrv1909 12031917332D 100105 0 0 0 0 999 V2000 4.2001 -1.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9782 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 -0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -0.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 0.7823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2033 0.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3785 -0.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8139 1.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5997 0.8345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2102 1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8977 2.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0803 2.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 3.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 3.1385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 0.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1643 -0.5265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 -0.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7359 -1.0292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5217 -1.2805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6969 -2.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1323 -0.7257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1254 -1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3395 -1.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 -2.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 -2.9450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8652 -3.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2546 -4.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -4.0026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8262 -4.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2157 -5.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 -5.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3909 -6.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6120 -5.0601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7873 -5.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2226 -4.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -2.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2936 -3.2485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 -4.5208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.8116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6085 2.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6668 2.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 0.3186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0654 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 -2.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 -2.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 -2.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 -1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3302 0.2861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 -0.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5386 -0.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9789 0.2210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 0.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3307 -0.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0971 -0.1403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7947 -0.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5249 -0.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2226 -0.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5575 0.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0433 0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8597 1.6163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3000 2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1244 2.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5647 2.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5084 1.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0353 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5079 2.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 1.9777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 2.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 3.6828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 3.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 1.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 -1.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 1.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 1.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 2.5743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 2.4632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6173 3.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 4.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 5.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 5.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 4.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 3.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 6.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 1.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 1.5886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1532 -1.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 -2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -2.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 1 5 1 0 0 0 0 6 4 1 0 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 19 17 1 0 0 0 0 20 19 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 6 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 26 24 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 28 29 2 0 0 0 0 30 28 1 0 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 31 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 6 0 0 0 27 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 42 43 1 6 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 46 44 1 0 0 0 0 46 47 1 1 0 0 0 47 48 1 0 0 0 0 49 48 2 0 0 0 0 50 49 1 0 0 0 0 51 50 2 0 0 0 0 52 51 1 0 0 0 0 53 52 2 0 0 0 0 48 53 1 0 0 0 0 46 54 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 60 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 2 0 0 0 0 69 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 74 79 1 0 0 0 0 79 80 1 0 0 0 0 57 80 1 0 0 0 0 55 81 2 0 0 0 0 42 82 1 0 0 0 0 82 83 2 0 0 0 0 84 82 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 1 0 0 0 86 87 1 0 0 0 0 88 87 2 0 0 0 0 89 88 1 0 0 0 0 90 89 2 0 0 0 0 91 90 1 0 0 0 0 92 91 2 0 0 0 0 87 92 1 0 0 0 0 90 93 1 0 0 0 0 85 94 1 0 0 0 0 94 95 2 0 0 0 0 96 94 1 0 0 0 0 96 7 1 0 0 0 0 97 3 1 0 0 0 0 98 97 2 0 0 0 0 99 98 1 0 0 0 0 100 99 2 0 0 0 0 2100 1 0 0 0 0 M END > DB14554 > drugbank > 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/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)/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+/m1/s1 > QVFLVLMYXXNJDT-CSBVGUNJSA-N > C65H90N14O19S2 > 1435.63 > 1434.594809082 > 24 > 190 > 144.3033209589816 > 0 > 17 > 0 > 0 > (2S,3R)-2-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-19-[(2R)-3-phenyl-2-{2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamido}propanamido]-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanoic acid > -0.85 > -8.351902508942787 > -3.98 > 1 > 6 > -2 > 2.8652480104029667 > 0.466250036507415 > 10.28438052108588 > 497.46 > 364.8328000000002 > 26 > 0 > 1.49e-01 g/l > topramezone > 0 > DB14554 > approved; experimental > Dotatate > DOTA-octreotate; DOTA-TATE; Oxodotreotide > Netspot $$$$