Mrv1909 01172004202D 97102 0 0 1 0 999 V2000 8.3355 0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6210 -0.2335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0499 -0.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9065 0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6210 -1.0585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7644 0.1789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0499 -1.0585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1921 -0.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9065 1.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2799 -3.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5654 -3.4580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9944 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8509 -3.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5654 -4.2830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7088 -3.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9944 -4.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1365 -3.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8509 -2.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6210 0.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5654 -2.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 2.4759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9433 2.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3655 2.8941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 2.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 2.8941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 1.2210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3655 1.2210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0766 2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 2.8941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0766 1.6393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4987 2.4759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 3.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 0.3844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2322 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3655 0.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -0.8703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 1.6393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8288 2.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5399 2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5399 1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8288 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3655 -1.2886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0766 -0.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3655 -2.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 -2.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -2.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -3.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 -3.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -3.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 -1.2886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0766 -0.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4987 1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 1.2210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2098 1.2210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9208 1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2098 0.3844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6319 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3849 1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3849 2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6737 2.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9208 2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4987 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 0.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4987 -0.8703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8713 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 -1.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7064 -2.2281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0582 -2.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8759 -2.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3161 -3.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2739 -2.2242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0920 -2.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4926 -1.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3469 -1.4556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 4.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 4.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 3.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 5.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 4.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 5.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 6.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3153 6.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5499 5.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 1 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 11 10 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 11 14 1 1 0 0 0 15 12 2 0 0 0 0 16 12 1 0 0 0 0 17 13 2 0 0 0 0 18 13 1 0 0 0 0 2 19 1 1 0 0 0 11 20 1 1 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 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 24 29 1 0 0 0 0 24 30 2 0 0 0 0 23 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 1 6 0 0 0 29 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 37 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 41 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 49 54 1 0 0 0 0 40 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 1 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 58 63 1 0 0 0 0 56 64 1 0 0 0 0 56 65 2 0 0 0 0 34 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 1 0 0 0 68 70 1 0 0 0 0 69 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 69 75 1 0 0 0 0 70 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 64 78 1 0 0 0 0 64 79 1 0 0 0 0 78 80 1 1 0 0 0 80 81 1 0 0 0 0 79 81 1 0 0 0 0 81 82 1 6 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 90 89 1 0 0 0 0 91 89 2 0 0 0 0 93 91 1 0 0 0 0 93 92 1 0 0 0 0 35 89 1 0 0 0 0 92 94 1 0 0 0 0 95 94 2 0 0 0 0 90 92 2 0 0 0 0 96 95 1 0 0 0 0 97 90 1 0 0 0 0 97 96 2 0 0 0 0 M END > DBSALT000134 > drugbank > [H][C@](N)(CC(O)=O)C(O)=O.[H][C@](N)(CC(O)=O)C(O)=O.NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1 > InChI=1S/C58H66N10O9.2C4H7NO4/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45;2*5-2(4(8)9)1-3(6)7/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72);2*2H,1,5H2,(H,6,7)(H,8,9)/t43-,46+,47+,48-,49+,50+,51+;2*2-/m100/s1 > NEEFMPSSNFRRNC-HQUONIRXSA-N > C66H80N12O17 > 1313.4116 > 1312.576439194 > 10 > 175 > 1.989455508489031 > 111.29173415798135 > 0 > 9 > 0 > 0 > bis((2S)-2-aminobutanedioic acid); (3S,6R,9S,12S,15S,19R,20aS)-9-(4-aminobutyl)-15-benzyl-12-{[4-(benzyloxy)phenyl]methyl}-6-[(1H-indol-3-yl)methyl]-1,4,7,10,13,16-hexaoxo-3-phenyl-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-19-yl N-(2-aminoethyl)carbamate > 3.03 > 2.6701332927140173 > -5.71 > 1 > 2 > 8 > 2 > 10.759700678530251 > 9.083835903713277 > 10.411714769123924 > 281.2 > 286.6616 > 24 > 0 > 2.03e-03 g/l > bromopride > 0 > DBSALT000134 > Pasireotide diaspartate > DB06663 > Pasireotide > 820232-50-6 > I4P76SY3N4 $$$$