Mrv1909 05201915122D 172177 0 0 1 0 999 V2000 14.6294 -37.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9330 -36.5789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.9678 -35.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2714 -35.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3062 -34.4880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6098 -34.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8785 -34.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8437 -35.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1821 -33.9854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2169 -33.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9482 -32.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4509 -34.3674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7544 -33.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7893 -33.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0232 -34.3071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9884 -35.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6848 -35.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4160 -35.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1125 -35.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0776 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0 0 0 0 -8.1088 -33.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8053 -33.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5365 -33.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 -32.4374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6115 -31.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3428 -32.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5767 -31.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0374 -34.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0723 -33.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7339 -34.5484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4651 -34.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4999 -33.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2312 -32.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2660 -32.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5696 -31.6936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9972 -31.7539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1615 -34.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1267 -35.4329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8928 -34.2267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5892 -34.6690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5544 -35.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2508 -35.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0180 -35.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5436 -36.2679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1013 -36.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3023 -36.7589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3204 -34.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8641 -33.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0169 -34.7293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7481 -34.3473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.7829 -33.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0865 -33.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3553 -33.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6588 -33.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6937 -32.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4249 -31.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1213 -32.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4445 -34.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4097 -35.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1758 -34.4076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8722 -34.8499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.8374 -35.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1061 -36.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0713 -36.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3401 -37.2624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3053 -38.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5740 -38.4686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0017 -38.5289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6035 -34.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6383 -33.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2999 -34.9102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0311 -34.5282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7275 -34.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6927 -35.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0054 -36.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2270 -37.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0513 -37.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3391 -36.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1526 -36.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6783 -36.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3904 -37.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5769 -37.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0659 -33.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7972 -33.3220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3695 -33.2617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4043 -32.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7079 -31.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9767 -32.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7427 -31.1709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0463 -30.7286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.3151 -31.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2802 -31.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5490 -32.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5142 -33.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2106 -33.5834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0811 -29.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3847 -29.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8124 -29.5223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5512 -29.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1286 -29.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7467 -28.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9332 -28.7062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3439 -28.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5492 -28.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5494 -27.3298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9601 -26.7524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.1655 -25.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5763 -25.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9602 -25.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1654 -26.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9600 -27.7730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5762 -26.3966 0.0000 O 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 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 13 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 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 15 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 25 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 33 31 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 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 33 39 1 6 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 42 40 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 42 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 51 49 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 51 57 1 6 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 60 58 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 1 0 0 0 0 64 65 1 0 0 0 0 60 66 1 1 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 69 67 1 0 0 0 0 69 70 1 0 0 0 0 70 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 69 75 1 6 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 78 76 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 78 84 1 6 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 5 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 91 90 1 1 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 2 0 0 0 0 91 97 1 0 0 0 0 97 98 2 0 0 0 0 97 99 1 0 0 0 0 100 99 1 6 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 2 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 2 0 0 0 0 102106 1 0 0 0 0 100107 1 0 0 0 0 107108 2 0 0 0 0 107109 1 0 0 0 0 110109 1 1 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 2 0 0 0 0 113114 1 0 0 0 0 114115 2 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 112117 1 0 0 0 0 110118 1 0 0 0 0 118119 2 0 0 0 0 118120 1 0 0 0 0 121120 1 6 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 126128 2 0 0 0 0 121129 1 0 0 0 0 129130 2 0 0 0 0 129131 1 0 0 0 0 132131 1 6 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 2 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 137138 2 0 0 0 0 134138 1 0 0 0 0 138139 1 0 0 0 0 139140 2 0 0 0 0 140141 1 0 0 0 0 141142 2 0 0 0 0 137142 1 0 0 0 0 132143 1 0 0 0 0 143144 2 0 0 0 0 143145 1 0 0 0 0 145146 1 0 0 0 0 146147 1 0 0 0 0 147148 2 0 0 0 0 147149 1 0 0 0 0 150149 1 1 0 0 0 150151 1 0 0 0 0 151152 1 0 0 0 0 152153 1 0 0 0 0 153154 1 0 0 0 0 154155 1 0 0 0 0 150156 1 0 0 0 0 156157 2 0 0 0 0 156158 1 0 0 0 0 158159 1 0 0 0 0 159160 1 0 0 0 0 160161 1 0 0 0 0 162161 1 0 0 0 0 162158 1 0 0 0 0 162163 1 6 0 0 0 163164 2 0 0 0 0 163165 1 0 0 0 0 166165 1 6 0 0 0 166167 1 0 0 0 0 167168 1 0 0 0 0 167169 1 0 0 0 0 166170 1 0 0 0 0 170171 1 0 0 0 0 170172 2 0 0 0 0 M END > DB15314 > drugbank > CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)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=C1C=CC=C2)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/C113H181N33O25S/c1-66(2)94(95(121)154)145-111(170)91-38-25-54-146(91)112(171)84(36-16-23-52-120)130-92(151)62-127-96(155)87(58-70-60-126-74-29-9-8-28-73(70)74)141-102(161)81(37-24-53-125-113(122)123)136-106(165)85(56-68-26-6-5-7-27-68)139-108(167)88(59-71-61-124-65-128-71)142-104(163)82(43-44-93(152)153)137-105(164)83(45-55-172-4)138-109(168)89(63-147)144-107(166)86(57-69-39-41-72(150)42-40-69)140-110(169)90(64-148)143-103(162)80(35-15-22-51-119)135-101(160)79(34-14-21-50-118)134-100(159)78(33-13-20-49-117)133-99(158)77(32-12-19-48-116)132-98(157)76(31-11-18-47-115)131-97(156)75(129-67(3)149)30-10-17-46-114/h5-9,26-29,39-42,60-61,65-66,75-91,94,126,147-148,150H,10-25,30-38,43-59,62-64,114-120H2,1-4H3,(H2,121,154)(H,124,128)(H,127,155)(H,129,149)(H,130,151)(H,131,156)(H,132,157)(H,133,158)(H,134,159)(H,135,160)(H,136,165)(H,137,164)(H,138,168)(H,139,167)(H,140,169)(H,141,161)(H,142,163)(H,143,162)(H,144,166)(H,145,170)(H,152,153)(H4,122,123,125)/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,94-/m0/s1 > WHRVKPBBRZHWTN-ZHHKRVSMSA-N > C113H181N33O25S > 2433.96 > 2432.362709634 > 36 > 353 > 259.13887533190706 > 0 > 35 > 0 > 0 > (4S)-4-{[(1S)-1-{[(1S)-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-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-acetamidohexanamido]hexanamido]hexanamido]hexanamido]hexanamido]hexanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]butanoic acid > -0.96 > -11.950090325677946 > -4.80 > 1 > 6 > 7 > 3.481190707457039 > 11.95105550004885 > 973.6999999999999 > 644.8054000000004 > 86 > 0 > 3.90e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 > DB15314 > investigational > Modimelanotide > Modimelanotide $$$$