Mrv1909 11191922452D 69 71 0 0 0 0 999 V2000 -4.0650 2.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 2.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 3.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1176 1.7350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4412 1.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 2.8306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 3.1063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6969 2.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 3.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2545 2.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5650 1.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 1.4547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 0.6742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6932 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 -0.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1883 -1.7078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6177 -1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 -2.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 -3.0791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4394 -2.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 -2.9937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 -2.6372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5341 -1.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2839 -1.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5597 -0.6423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0940 0.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4743 0.9934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 0.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3641 -0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6199 -1.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 -1.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6847 -2.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4890 -2.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 -3.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0421 -2.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 -1.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 -3.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 -4.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7134 -4.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 -5.4908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -4.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 -1.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -4.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2784 -4.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9443 -4.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6126 -4.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 -5.5284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 -5.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 -0.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8778 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 -1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 -2.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -1.8536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 -3.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9734 -0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 0.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0066 1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 0.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 1.3832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3273 4.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 1.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 3.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 4.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 4.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 5.2314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6401 5.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 1.2146 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 4 2 1 1 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 4 27 1 0 0 0 0 27 26 1 0 0 0 0 26 28 2 0 0 0 0 25 29 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 23 36 2 0 0 0 0 22 37 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 20 42 2 0 0 0 0 19 43 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 45 1 0 0 0 0 47 46 2 0 0 0 0 44 48 2 0 0 0 0 48 47 1 0 0 0 0 17 49 2 0 0 0 0 16 50 1 1 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 14 55 2 0 0 0 0 13 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 12 1 0 0 0 0 13 59 1 6 0 0 0 11 60 2 0 0 0 0 10 61 1 1 0 0 0 61 62 1 0 0 0 0 8 63 2 0 0 0 0 7 64 1 1 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 2 0 0 0 0 5 69 2 0 0 0 0 M END > DB15188 > drugbank > [H][C@@]12CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(O)=O)NC2=O)C(C)C > InChI=1S/C40H63N15O13/c1-19(2)31-38(67)51-23(8-11-29(42)58)34(63)53-26(17-56)39(68)55-14-4-6-27(55)37(66)50-24(9-12-30(59)60)33(62)52-25(15-20-16-45-18-47-20)36(65)49-22(7-10-28(41)57)32(61)48-21(35(64)54-31)5-3-13-46-40(43)44/h16,18-19,21-27,31,56H,3-15,17H2,1-2H3,(H2,41,57)(H2,42,58)(H,45,47)(H,48,61)(H,49,65)(H,50,66)(H,51,67)(H,52,62)(H,53,63)(H,54,64)(H,59,60)(H4,43,44,46)/t21-,22-,23-,24-,25-,26-,27-,31-/m0/s1 > JXPWLIYXIWGWSA-CLBRJLNISA-N > C40H63N15O13 > 962.036 > 961.472977149 > 17 > 131 > 95.1850676059405 > 0 > 15 > 0 > 0 > 3-[(3S,6S,9S,12S,15S,18S,21S,26aS)-12-(3-carbamimidamidopropyl)-9,18-bis(2-carbamoylethyl)-21-(hydroxymethyl)-6-[(1H-imidazol-5-yl)methyl]-1,4,7,10,13,16,19,22-octaoxo-15-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-3-yl]propanoic acid > -2.37 > -10.181904059274208 > -2.90 > 1 > 3 > 1 > 11.321130556959108 > 3.5076012681425106 > 11.736193442853168 > 458.29999999999995 > 243.6107000000001 > 17 > 0 > 1.20e+00 g/l > 2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron > 0 > DB15188 > investigational > Livoletide > Livoletide; Livolétide; Livoletidum $$$$