Mrv1652306091717382D 81 80 0 0 0 0 999 V2000 -6.7417 -2.8673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0674 -2.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 -2.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6292 -2.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 -2.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 -2.4628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4719 -2.8673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 -2.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0785 -2.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0674 -1.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 -3.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 -1.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 -1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 -0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6292 -0.0357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 -1.6538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4270 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 -1.1593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 -1.1593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0337 -1.5639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 -1.5639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1462 -1.1593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 -2.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 0.0540 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 0.8631 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -0.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 -2.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -2.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -3.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8653 -2.4178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8653 0.0540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4271 0.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5843 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0225 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 0.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0225 -1.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8653 0.8631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5843 2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5843 1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8653 2.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 2.1215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1462 1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0225 2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0225 1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 2.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 2.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 2.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 1.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 2.5260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4271 2.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 0.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 3.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 3.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 3.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 3.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 4.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 4.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 4.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 3.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8653 4.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 -0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 -1.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0674 -0.0357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 1.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4434 2.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7314 1.9711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4385 3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -4.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 -4.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 -4.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 10 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 11 5 2 0 0 0 0 7 6 1 0 0 0 0 6 12 1 1 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 16 8 1 6 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 72 15 1 0 0 0 0 17 16 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 18 1 0 0 0 0 20 19 1 0 0 0 0 22 21 1 6 0 0 0 27 21 2 0 0 0 0 23 22 1 0 0 0 0 28 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 31 24 2 0 0 0 0 26 25 1 0 0 0 0 25 32 1 1 0 0 0 36 26 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 57 30 1 0 0 0 0 33 32 1 0 0 0 0 34 33 2 0 0 0 0 35 33 1 0 0 0 0 37 36 1 0 0 0 0 38 36 2 0 0 0 0 37 39 1 1 0 0 0 44 37 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 41 2 0 0 0 0 49 44 1 0 0 0 0 47 45 1 0 0 0 0 52 45 1 0 0 0 0 46 45 2 0 0 0 0 53 46 1 0 0 0 0 48 47 1 1 0 0 0 61 48 1 0 0 0 0 49 48 1 0 0 0 0 62 49 2 0 0 0 0 51 50 1 0 0 0 0 52 50 2 0 0 0 0 53 51 2 0 0 0 0 55 54 1 0 0 0 0 60 54 1 0 0 0 0 56 55 1 0 0 0 0 70 55 2 0 0 0 0 57 56 1 0 0 0 0 59 58 2 0 0 0 0 60 58 1 0 0 0 0 61 58 1 0 0 0 0 60 63 1 1 0 0 0 65 63 1 0 0 0 0 66 64 2 0 0 0 0 65 64 1 0 0 0 0 68 65 2 0 0 0 0 67 66 1 0 0 0 0 69 67 2 0 0 0 0 71 67 1 0 0 0 0 69 68 1 0 0 0 0 73 72 2 0 0 0 0 74 72 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 2 0 0 0 0 M END > DBSALT001154 > drugbank > O.O.O.CC(O)=O.NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O > InChI=1S/C46H64N14O12S2.C2H4O2.3H2O/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25;1-2(3)4;;;/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52);1H3,(H,3,4);3*1H2/t28-,29+,30+,31+,32+,33+,34+;;;;/m1..../s1 > YNKFCNRZZPFMEX-XHPDKPNGSA-N > C48H74N14O17S2 > 1183.32 > 1182.479779327 > 15 > 155 > 104.7804219633963 > 0 > 14 > 0 > 0 > (2R)-2-{[(2S)-1-[(4R,7S,10S,13S,16S)-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide acetic acid trihydrate > -1.04 > -6.128255121522684 > -3.99 > 1 > 4 > 1 > 11.344258946590854 > 9.496980961426173 > 11.771940185101531 > 435.40999999999985 > 279.7799 > 19 > 0 > 1.10e-01 g/l > acetic acid desmopresina trihydrate > 0 > DBSALT001154 > Desmopressin acetate > DB00035 > Desmopressin > 62357-86-2 > XB13HYU18U $$$$