Mrv1652310211601092D 97101 0 0 1 0 999 V2000 4.2868 7.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 6.5566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7420 5.7389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3958 6.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 6.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 5.9276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2674 5.1098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6137 4.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7226 3.7888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 3.2855 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 2.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 1.9645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6331 1.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 0.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 0.6435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1077 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 2.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 2.0903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 2.9081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8898 3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 3.0968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 4.2291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 4.7324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3256 5.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 6.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 6.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 5.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 5.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 6.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 7.3115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 3.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1804 2.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 1.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 1.6181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 2.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 2.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3281 3.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 3.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 3.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2605 2.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 -1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 -1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 -0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9406 2.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8316 2.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7033 1.8387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8122 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5749 0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 1.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9913 0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1003 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4465 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6839 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3570 2.3420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1197 2.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6885 1.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7734 2.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5361 2.2162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1898 2.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9525 2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 2.9081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3690 2.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0227 3.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7854 2.7823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4391 3.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3302 4.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5675 4.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9839 4.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8943 1.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6570 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3108 2.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7660 0.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4973 3.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1510 4.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0421 5.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9137 3.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6451 1.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4077 1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0615 1.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5167 0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 4.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1391 3.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6839 5.2985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4465 4.9840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5555 4.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3182 3.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1003 5.4872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9913 6.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8630 5.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8704 6.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 3 27 1 0 0 0 0 24 28 1 6 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 1 0 0 0 0 20 33 1 6 0 0 0 33 34 1 0 0 0 0 34 35 2 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 34 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 37 42 2 0 0 0 0 16 43 1 1 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 49 1 0 0 0 0 12 50 1 1 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 55 60 1 0 0 0 0 53 61 1 6 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 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 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 71 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 68 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 65 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 7 88 1 6 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 91 90 1 1 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 91 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 1 0 0 0 2 97 1 6 0 0 0 M END > DB12602 > drugbank > C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 > InChI=1S/C63H87N13O19S2/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t37-,38-,44+,45-,46+,47-,48-,49+,50+,56+/m1/s1 > CNLWNYCFDMAZCB-HUVROIHYSA-N > C63H87N13O19S2 > 1394.58 > 1393.568259981 > 23 > 184 > 140.90037479710546 > 0 > 17 > 0 > 0 > 2-{[2-({2-[({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-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)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl](carboxymethyl)amino}acetic acid > -1.00 > -8.972936326787698 > -4.56 > 1 > 5 > -1 > 3.409741362094311 > 1.0938532909294092 > 10.19759841339736 > 494.2200000000001 > 353.01900000000006 > 34 > 0 > 3.82e-02 g/l > {[2-({2-[({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-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)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl](carboxymethyl)amino}acetic acid > 0 > DB12602 > approved; investigational > Pentetreotide > Pentetreotida; Pentetreotide $$$$