Mrv1909 01132120132D 130132 0 0 0 0 999 V2000 -4.7021 3.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 4.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4721 4.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 5.5504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7416 5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4561 5.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1706 5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1706 4.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4561 4.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7416 4.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 3.2594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3431 3.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 3.7009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 4.6570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 5.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4334 5.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 6.6982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2578 5.9986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 6.7557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2080 7.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 8.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 8.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 9.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 9.6119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 6.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8569 7.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4953 8.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0888 8.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8172 8.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6739 7.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2470 7.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0196 6.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0475 7.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6206 6.6405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3932 5.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9663 5.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5927 5.6478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4211 6.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9941 6.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6484 7.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9068 6.0848 0.0000 O 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 1.1173 -2.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 -2.4774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0283 -1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 -2.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3874 -1.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1942 -1.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 -0.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7312 -3.2621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 -3.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 -2.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 -4.2182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2411 -4.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 -5.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 -6.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -6.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6002 -4.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -5.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3031 -5.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6621 -5.3457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2140 -4.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 -4.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 -6.1305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7239 -6.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 -5.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9789 -7.0866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4270 -7.6997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6819 -8.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1298 -9.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4887 -8.6558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7437 -9.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5509 -9.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0408 -8.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8478 -8.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4000 -7.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1028 -8.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 -7.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3378 -6.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1449 -6.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6969 -6.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4419 -5.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9940 -4.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 -5.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0830 -5.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -1.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 -2.3434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 -1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9076 -1.1239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 -1.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 1.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 3.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 3.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1396 2.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5346 1.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5575 2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5804 1.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5575 3.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 7.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 8.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 7.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 9.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 3.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 4.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 7 2 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 10 5 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 1 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 20 21 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 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 6 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 33 1 6 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 34 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 25 41 2 0 0 0 0 11 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 1 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 45 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 6 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 64 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 1 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 73 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 6 0 0 0 82 83 1 0 0 0 0 81 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 87 88 1 6 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 91 94 1 1 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 95 97 1 0 0 0 0 87 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 104102 2 0 0 0 0 105104 1 0 0 0 0 99105 2 0 0 0 0 60106 1 1 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 2 0 0 0 0 110109 1 0 0 0 0 111110 1 0 0 0 0 107111 2 0 0 0 0 56112 1 1 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 2 0 0 0 0 115116 1 0 0 0 0 117116 2 0 0 0 0 118117 1 0 0 0 0 113118 2 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 120122 2 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 124126 2 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 128130 2 0 0 0 0 M END > DBSALT003139 > drugbank > CC(O)=O.CC(O)=O.CC(O)=O.CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O > InChI=1S/C78H111N21O19.3C2H4O2/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107;3*1-2(3)4/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84);3*1H3,(H,3,4)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-;;;/m0.../s1 > VHLLBJXKNRAYGM-BHHWPIKXSA-N > C84H123N21O25 > 1827.03 > 1825.899898545 > 24 > 253 > 1.2508362930055312 > 170.86016472159122 > 0 > 23 > 0 > 0 > (4S)-4-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-[({[(2S)-6-amino-1-[(2S)-2-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}methyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]hexanamido]butanoic acid; tris(acetic acid) > -7.837191597212744 > 1 > 1 > 6 > 1 > 9.42158302922482 > 3.4673111739756943 > 11.584604317352541 > 642.9799999999999 > 433.7851000000002 > 50 > 0 > disodium dexamethasone phosphate(2-) > 0 > DBSALT003139 > Afamelanotide acetate > DB04931 > Afamelanotide > 1566590-77-9 > 1XCC161YKC $$$$