Mrv1652310171623502D 95 99 0 0 1 0 999 V2000 -1.6204 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -0.5230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1914 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5230 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 2.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 3.1895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9059 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 3.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 3.6020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0493 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 2.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 1.9520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7638 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4783 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 -0.1105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3349 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 -1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 -0.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4783 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4783 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 -2.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4783 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0859 0.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4984 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9464 2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2014 3.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0083 3.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5604 2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3054 1.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4783 4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4783 5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 6.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 6.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 6.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2388 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9533 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6677 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3822 0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3822 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0967 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0967 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8112 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8112 -2.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0967 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0967 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8112 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5256 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5256 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2401 2.3645 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2401 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2401 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9546 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6690 0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3835 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0980 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8124 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5269 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2414 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6690 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3835 -0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9546 -0.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2388 1.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 6 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 4 27 1 0 0 0 0 24 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 20 33 1 1 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 34 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 37 42 2 0 0 0 0 16 43 1 6 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 49 1 0 0 0 0 47 50 1 0 0 0 0 12 51 1 6 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 55 56 1 0 0 0 0 56 57 2 0 0 0 0 52 57 1 0 0 0 0 11 58 1 0 0 0 0 8 59 1 6 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 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 68 69 2 0 0 0 0 68 70 1 0 0 0 0 71 70 1 6 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 75 76 1 0 0 0 0 71 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 80 79 1 1 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 80 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 86 85 1 1 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 86 92 1 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 67 95 1 6 0 0 0 M END > DB11628 > drugbank > CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CCSCC(=O)NC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O > InChI=1S/C65H96N16O12S2/c1-38(2)55-64(92)76-49(26-30-95-37-54(83)72-35-44(69)57(85)74-47(20-10-13-28-67)58(86)79-52(36-94)62(90)73-46(56(70)84)19-9-12-27-66)65(93)81(3)53(32-39-15-5-4-6-16-39)63(91)78-50(31-40-22-24-42(82)25-23-40)60(88)77-51(33-41-34-71-45-18-8-7-17-43(41)45)61(89)75-48(59(87)80-55)21-11-14-29-68/h4-8,15-18,22-25,34,38,44,46-53,55,71,82,94H,9-14,19-21,26-33,35-37,66-69H2,1-3H3,(H2,70,84)(H,72,83)(H,73,90)(H,74,85)(H,75,89)(H,76,92)(H,77,88)(H,78,91)(H,79,86)(H,80,87)/t44-,46-,47-,48-,49-,50-,51+,52-,53-,55-/m0/s1 > XXXSJQLZVNKRKX-YQRDHHIGSA-N > C65H96N16O12S2 > 1357.7 > 1356.683504943 > 16 > 191 > 146.64751801956032 > 0 > 17 > 0 > 0 > (2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-[2-({2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-11-[(1H-indol-3-yl)methyl]-4-methyl-3,6,9,12,15,18-hexaoxo-17-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]ethyl}sulfanyl)acetamido]propanamido]hexanamido]-3-sulfanylpropanamido]hexanamide > 1.26 > -3.288453031860646 > -5.43 > 1 > 5 > 4 > 10.000141239213086 > 9.668871355648522 > 10.632480226638185 > 465.3999999999998 > 361.7978999999999 > 34 > 0 > 5.02e-03 g/l > (2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-[2-({2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-17-isopropyl-4-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]ethyl}sulfanyl)acetamido]propanamido]hexanamido]-3-sulfanylpropanamido]hexanamide > 0 > DB11628 > withdrawn > Depreotide > Depreotide > Depreotide trifluoroacetate $$$$