Mrv0541 02231218002D 80 86 0 0 0 0 999 V2000 20.1943 -15.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7767 -16.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1859 -17.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0124 -17.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4255 -16.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0208 -15.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2767 -15.0575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6103 -14.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9398 -15.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6591 -10.9223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3754 -11.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3754 -12.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6570 -12.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3857 -12.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3847 -13.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6678 -12.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6657 -13.8227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9479 -13.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2290 -13.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9489 -12.5782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5155 -13.4026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7966 -13.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0787 -13.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3598 -13.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0797 -12.5746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7956 -14.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3587 -14.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9457 -11.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2312 -10.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9468 -12.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2300 -10.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5176 -11.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6469 -15.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6459 -15.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3594 -16.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0738 -15.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0749 -15.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2268 -14.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0994 -13.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0998 -12.1668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8128 -13.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5275 -13.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2407 -13.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9555 -13.8079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0927 -11.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3753 -10.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8033 -10.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5207 -11.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7962 -10.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6648 -11.3519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3683 -10.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9473 -10.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2368 -11.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5194 -10.9569 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.0891 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8034 -11.3343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.9404 -10.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6508 -9.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2229 -9.7160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2159 -8.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4984 -8.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9264 -8.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4914 -7.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7880 -8.9019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5188 -12.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8059 -12.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8070 -13.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5216 -13.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2350 -13.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2339 -12.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9288 -7.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6036 -7.0516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2856 -6.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4579 -6.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1938 -7.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7152 -5.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2718 -4.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4441 -4.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0146 -5.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3582 -17.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 0 47 48 1 0 0 0 0 1 2 1 0 0 0 0 47 49 1 0 0 0 0 2 3 2 0 0 0 0 46 50 1 0 0 0 0 10 28 1 0 0 0 0 46 51 2 0 0 0 0 3 4 1 0 0 0 0 50 52 1 0 0 0 0 28 29 1 0 0 0 0 52 53 1 0 0 0 0 4 5 2 0 0 0 0 53 54 1 0 0 0 0 28 30 2 0 0 0 0 11 55 1 0 0 0 0 5 6 1 0 0 0 0 55 56 1 0 0 0 0 54 56 1 0 0 0 0 29 31 1 0 0 0 0 52 57 1 0 0 0 0 29 32 1 0 0 0 0 57 58 2 0 0 0 0 11 12 1 0 0 0 0 57 59 1 0 0 0 0 27 33 2 0 0 0 0 59 60 1 0 0 0 0 33 34 1 0 0 0 0 60 61 1 0 0 0 0 34 35 2 0 0 0 0 60 62 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 61 63 2 0 0 0 0 37 27 1 0 0 0 0 61 64 1 0 0 0 0 14 15 1 0 0 0 0 19 38 1 0 0 0 0 38 9 1 0 0 0 0 12 13 2 0 0 0 0 15 39 1 0 0 0 0 14 16 2 0 0 0 0 12 25 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 10 11 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 14 40 1 0 0 0 0 32 65 1 0 0 0 0 23 25 1 0 0 0 0 39 41 1 0 0 0 0 22 26 2 0 0 0 0 41 42 1 0 0 0 0 24 27 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 65 1 0 0 0 0 42 43 1 0 0 0 0 6 1 2 0 0 0 0 43 44 1 0 0 0 0 6 7 1 0 0 0 0 40 45 1 0 0 0 0 7 8 1 0 0 0 0 45 46 1 0 0 0 0 8 9 2 0 0 0 0 45 47 1 0 0 0 0 62 71 1 0 0 0 0 71 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 71 75 2 0 0 0 0 73 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 74 79 2 0 0 0 0 35 80 1 0 0 0 0 M END > T3D3067 > t3db > CC(C)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CSSCC(NC1=O)C(=O)NC(CC1=CC2=CC=CC=C2N1)C(N)=O)NC(=O)C(N)CC1=CC=CC=C1 > InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)28-37-26-35-14-6-8-16-41(35)62-37)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-38(70)22-20-34)53(74)66-46(27-36-29-61-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,26,29,32,40,43-49,61-62,70H,10-11,18,23-25,27-28,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73) > GAWXLRUZZFSQON-UHFFFAOYSA-N > C57H70N12O9S2 > 1131.371 > 1130.483013278 > 11 > 118.81987412749159 > 0 > 13 > 0 > 0 > 2-amino-N-[10-(4-aminobutyl)-4-{[1-carbamoyl-2-(1H-indol-2-yl)ethyl]carbamoyl}-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-3-phenylpropanamide > 2.70 > 0.7573738633915171 > -5.45 > 1 > 7 > 2 > 11.519251054718518 > 9.427821371235487 > 10.261460337042891 > 350.64 > 306.20410000000004 > 18 > 0 > 3.99e-03 g/l > octastatin > 0 > T3D3067 > Vapreotide > 103222-11-3 > BMY 41606; Octastatin; RC-160; Sanvar; Sanvar IR; Vapreotida; Vapreotide acetate; Vapreotidum > Organic Compound; Amine; Amide; Drug; Antineoplastic Agent; Analgesic; Metabolite; Synthetic Compound $$$$