Mrv1909 01172004222D 106116 0 0 1 0 999 V2000 -0.5617 3.2113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1493 3.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 3.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 3.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 3.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2822 3.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 3.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 1.9564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 1.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 3.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 3.6294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9837 2.3747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 3.2113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 4.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 1.1199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8603 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 1.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -0.1346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0351 1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0351 1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 2.3747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1681 2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1681 3.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 3.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6320 3.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6320 2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -0.5529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9837 -0.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -1.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -2.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 -3.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -2.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 -0.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 1.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1168 1.9564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8278 2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1168 1.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2918 2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2918 3.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5806 3.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8278 3.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 1.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 -0.1346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7784 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6134 -1.4923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9652 -2.2326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 -2.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2229 -2.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1808 -1.4884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9989 -1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3994 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2537 -0.7198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 4.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8941 5.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 4.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 5.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 5.1560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 6.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4202 7.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 7.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 6.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6923 0.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9861 1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0900 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4067 1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9861 1.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2432 0.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7491 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3701 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8978 0.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6638 2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2432 2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5369 1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0105 -1.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4432 -1.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0886 2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5369 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0105 -1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2879 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4230 -1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1616 -0.7907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8193 1.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0886 3.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7166 -2.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2797 -2.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5573 -1.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1494 -2.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5573 -1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8678 -2.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1494 -3.2627 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 96100 1 0 0 0 0 102104 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 78 81 1 0 0 0 0 79 82 1 0 0 0 0 79 83 1 0 0 0 0 80 84 1 0 0 0 0 81 85 2 0 0 0 0 81 86 1 0 0 0 0 82 87 2 0 0 0 0 82 88 1 0 0 0 0 83 89 2 0 0 0 0 84 90 2 0 0 0 0 84 91 1 0 0 0 0 85 92 1 0 0 0 0 88 93 2 0 0 0 0 90 94 1 0 0 0 0 90 95 1 0 0 0 0 91 96 2 0 0 0 0 91 97 1 0 0 0 0 92 98 1 0 0 0 0 92 99 2 0 0 0 0 94100 2 0 0 0 0 94101 1 0 0 0 0 95102 2 0 0 0 0 96103 1 0 0 0 0 101104 2 0 0 0 0 103105 1 0 0 0 0 103106 2 0 0 0 0 85 87 1 0 0 0 0 89 93 1 0 0 0 0 M END > DBSALT001332 > drugbank > OC(=O)C1=C(O)C(CC2=C3C=CC=CC3=CC(C(O)=O)=C2O)=C2C=CC=CC2=C1.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.C23H16O6/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;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/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);1-10,24-25H,11H2,(H,26,27)(H,28,29)/t43-,46+,47+,48-,49+,50+,51+;/m1./s1 > HSXBEUMRBMAVDP-QKXVGOHISA-N > C81H82N10O15 > 1435.602 > 1434.59611198 > 10 > 188 > 1.989455508489031 > 111.29173415798135 > 0 > 9 > 0 > 0 > (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; 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid > 3.03 > 2.6701332927140173 > -5.71 > 1 > 2 > 12 > 2 > 10.759700678530251 > 9.083835903713277 > 10.411714769123924 > 281.2 > 286.6616 > 22 > 0 > 2.03e-03 g/l > bromopride > 0 > DBSALT001332 > Pasireotide pamoate > DB06663 > Pasireotide > 396091-79-5 > 04F55A7UZ3 $$$$