Mrv1572009291518242D 91 96 0 0 0 0 999 V2000 -1.4289 -0.0754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.3371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.5504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 0.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 1.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 1.1123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.5504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.1379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.5504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -2.5504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.9004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.9004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 -0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.1621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 1.1123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -6.1402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 2.7624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.8121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 -3.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 -3.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 -1.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -1.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 -4.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 -0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 -1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 -5.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 -0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 2.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 1.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 2.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 3.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -1.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -2.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 3.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 3.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 4.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 5.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 4.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8909 5.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 6.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 6.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 6.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2715 -1.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -3.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 -0.9004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 -1.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 1.4178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 1.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 -6.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 -6.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 3.2739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 2.5066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4443 2.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 47 1 0 0 0 0 2 53 1 0 0 0 0 3 31 2 0 0 0 0 4 32 2 0 0 0 0 5 35 2 0 0 0 0 6 40 2 0 0 0 0 7 49 2 0 0 0 0 8 50 2 0 0 0 0 9 58 1 0 0 0 0 10 61 2 0 0 0 0 11 63 2 0 0 0 0 12 68 1 0 0 0 0 13 24 1 0 0 0 0 13 32 1 0 0 0 0 13 78 1 0 0 0 0 14 25 1 0 0 0 0 14 31 1 0 0 0 0 14 79 1 0 0 0 0 15 28 1 0 0 0 0 15 40 1 0 0 0 0 15 80 1 0 0 0 0 16 35 1 0 0 0 0 16 41 1 0 0 0 0 16 81 1 0 0 0 0 17 36 1 0 0 0 0 17 49 1 0 0 0 0 17 82 1 0 0 0 0 18 43 1 0 0 0 0 18 45 1 0 0 0 0 18 83 1 0 0 0 0 19 50 1 0 0 0 0 19 54 1 0 0 0 0 19 84 1 0 0 0 0 20 46 1 0 0 0 0 20 61 1 0 0 0 0 20 85 1 0 0 0 0 21 44 1 0 0 0 0 21 86 1 0 0 0 0 21 87 1 0 0 0 0 22 57 1 0 0 0 0 22 88 1 0 0 0 0 22 89 1 0 0 0 0 23 63 1 0 0 0 0 23 90 1 0 0 0 0 23 91 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 25 27 1 0 0 0 0 25 35 1 0 0 0 0 26 29 1 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 34 1 0 0 0 0 30 33 1 0 0 0 0 33 39 1 0 0 0 0 33 43 2 0 0 0 0 34 44 1 0 0 0 0 36 40 1 0 0 0 0 36 42 1 0 0 0 0 39 45 1 0 0 0 0 39 48 2 0 0 0 0 41 47 1 0 0 0 0 41 50 1 0 0 0 0 42 51 1 0 0 0 0 45 52 2 0 0 0 0 46 49 1 0 0 0 0 46 53 1 0 0 0 0 48 55 1 0 0 0 0 51 59 2 0 0 0 0 51 60 1 0 0 0 0 52 56 1 0 0 0 0 54 58 1 0 0 0 0 54 63 1 0 0 0 0 55 56 2 0 0 0 0 57 61 1 0 0 0 0 57 62 1 0 0 0 0 58 67 1 0 0 0 0 59 65 1 0 0 0 0 60 66 2 0 0 0 0 62 64 1 0 0 0 0 64 69 2 0 0 0 0 64 70 1 0 0 0 0 65 68 2 0 0 0 0 66 68 1 0 0 0 0 69 71 1 0 0 0 0 70 73 2 0 0 0 0 71 72 1 0 0 0 0 71 74 2 0 0 0 0 72 73 1 0 0 0 0 72 75 2 0 0 0 0 74 76 1 0 0 0 0 75 77 1 0 0 0 0 76 77 2 0 0 0 0 M END > DB06791 > drugbank > [H]N([H])CCCCC1N([H])C(=O)C(CC2=CN([H])C3=CC=CC=C23)N([H])C(=O)C(CC2=CC=C(O)C=C2)N([H])C(=O)C(CSSCC(N([H])C(=O)C(N([H])C1=O)C(C)C)C(=O)N([H])C(C(C)O)C(=O)N([H])[H])N([H])C(=O)C(CC1=CC2=CC=CC=C2C=C1)N([H])[H] > InChI=1S/C54H69N11O10S2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74) > PUDHBTGHUJUUFI-UHFFFAOYSA-N > C54H69N11O10S2 > 1096.33 > 1095.467029814 > 12 > 146 > 114.68475587260419 > 0 > 13 > 0 > 0 > 2-({19-[2-amino-3-(naphthalen-2-yl)propanamido]-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}formamido)-3-hydroxybutanamide > 1.87 > -0.3327616914464849 > -5.34 > 1 > 6 > 2 > 11.41645010800766 > 9.42651467795372 > 10.255229004419796 > 355.07999999999987 > 292.9234 > 17 > 0 > 4.96e-03 g/l > 2-({19-[2-amino-3-(naphthalen-2-yl)propanamido]-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-7-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}formamido)-3-hydroxybutanamide > 0 > DB06791 > approved > Lanreotide > Lanreotida; Lanreotide > Lanreotide; Lanreotide Acetate; Somatuline Autogel; Somatuline Depot > Lanreotide acetate $$$$