Marvin 02081316362D 95100 0 0 1 0 999 V2000 8.2392 -3.6786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9503 -3.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5282 -3.2604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2392 -4.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6615 -3.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3726 -3.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0836 -3.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7947 -3.2604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9503 -4.9335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5282 -4.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8171 -3.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 -3.2604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8171 -4.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3949 -3.6786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 -2.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9503 -5.7701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6615 -6.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2392 -6.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5282 -5.7701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2392 -7.0249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3725 -5.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3726 -4.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1255 -4.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8365 -4.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8365 -5.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1255 -6.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5476 -4.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2588 -4.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9698 -4.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9698 -3.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7227 -3.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4338 -3.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4338 -4.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7227 -4.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5282 -7.4432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8171 -7.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5282 -8.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2392 -8.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9503 -8.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7033 -8.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7033 -9.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9922 -9.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2392 -9.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 -7.4432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8171 -6.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3949 -4.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 -4.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 -4.9335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9727 -4.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 -5.7701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 -4.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5087 -4.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5087 -3.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2198 -3.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 -3.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3949 -6.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 -5.7701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3949 -7.0249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0224 -8.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 -7.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1872 -8.3827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8354 -9.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 -9.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 -9.8297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 -8.3789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 -8.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 -7.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5467 -7.6102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8204 -2.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 -2.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7137 -1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1262 -1.7336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9483 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3806 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5784 0.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8375 -7.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1230 -6.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1230 -6.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4085 -7.2955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4085 -8.1205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6940 -6.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9796 -7.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2652 -6.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9796 -8.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7719 -10.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0574 -9.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0574 -8.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3429 -10.0824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3429 -10.9074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6285 -9.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9141 -10.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1996 -9.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9141 -10.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 6 0 0 0 9 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 20 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 1 0 0 0 37 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 42 43 2 0 0 0 0 38 43 1 0 0 0 0 36 44 1 0 0 0 0 36 45 2 0 0 0 0 14 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 49 51 2 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 49 55 1 0 0 0 0 50 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 44 58 1 0 0 0 0 44 59 1 0 0 0 0 58 60 1 1 0 0 0 60 61 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 6 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 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 70 69 1 0 0 0 0 71 69 2 0 0 0 0 73 71 1 0 0 0 0 73 72 1 0 0 0 0 15 69 1 0 0 0 0 72 74 1 0 0 0 0 75 74 2 0 0 0 0 70 72 2 0 0 0 0 76 75 1 0 0 0 0 77 70 1 0 0 0 0 77 76 2 0 0 0 0 79 78 1 0 0 0 0 80 79 2 0 0 0 0 81 79 1 0 0 0 0 81 82 1 1 0 0 0 83 81 1 0 0 0 0 84 83 1 0 0 0 0 85 84 1 0 0 0 0 86 84 2 0 0 0 0 88 87 1 0 0 0 0 89 88 2 0 0 0 0 90 88 1 0 0 0 0 90 91 1 1 0 0 0 92 90 1 0 0 0 0 93 92 1 0 0 0 0 94 93 1 0 0 0 0 95 93 2 0 0 0 0 M END > CHEBI:72313 > pasireotide aspartate > An aspartate salt that is the diaspartate salt of pasireotide. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used for treatment of Cushing's disease. > 3 > SOM230; Pasireotide diaspartate; cyclo[(2S)-2-phenylglycyl-D-tryptophyl-L-lysyl-O-benzyl-L-tyrosyl-L-phenylalanyl-(4R)-4-{[(2-aminoethyl)carbamoyl]oxy}-L-prolyl] bis-(L-aspartate) > cyclo[(2S)-2-phenylglycyl-D-tryptophyl-6-azaniumyl-L-norleucyl-O-benzyl-L-tyrosyl-L-phenylalanyl-(4R)-4-{[(2-ammonioethyl)carbamoyl]oxy}-L-prolyl] bis[(2S)-2-azaniumylsuccinate] > Signifor > C66H80N12O17 > 1313.41160 > 1312.57644 > 0 > N[C@@H](CC(O)=O)C(O)=O.N[C@@H](CC(O)=O)C(O)=O.NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCCN)c1ccccc1 > 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 > Pasireotide > 19910453; 20643121; 21042045; 21525729; 21532334; 21673137; 22573933; 22634958; 22807497; 22960304; 23102680 $$$$