Mrv1718008171815172D 79 81 0 0 0 0 999 V2000 0.7142 3.0608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 2.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 1.8121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0242 0.9911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 -0.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8082 -0.6753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 -1.4868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0795 -1.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 -0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 3.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 -1.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -0.2380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3749 3.5516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8228 0.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 -1.5013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5321 0.5490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8033 3.5564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 -0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 -1.8899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8325 1.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2318 3.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 3.1386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 3.0366 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 3.1435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4236 3.4398 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3793 3.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 -3.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2318 -0.5733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 2.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 -3.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 -0.6947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 1.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 -2.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7676 -1.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5127 -1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 2.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2318 4.3824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 2.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 0.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3793 2.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 -4.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 -2.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 -2.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 0.6656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6651 3.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -0.5733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 3.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 -0.6267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -3.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9606 0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0935 3.5516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0795 -4.3775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3793 -0.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 -3.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5079 -2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 3.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6796 0.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 -0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6553 -0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3890 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 4.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0935 -0.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 4.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -3.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 2.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2318 1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -3.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 -3.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2318 1.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 -3.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 -3.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 -4.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 3.9694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 1 0 0 0 4 3 1 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 7 20 1 0 0 0 0 8 4 1 0 0 0 0 9 7 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 1 1 0 0 0 0 15 21 1 0 0 0 0 16 9 1 0 0 0 0 17 15 1 0 0 0 0 18 11 1 0 0 0 0 13 19 1 6 0 0 0 20 12 1 0 0 0 0 21 42 1 0 0 0 0 22 27 1 0 0 0 0 23 50 1 0 0 0 0 24 19 1 0 0 0 0 25 22 1 0 0 0 0 26 39 1 0 0 0 0 27 18 1 1 0 0 0 28 26 1 0 0 0 0 29 51 1 0 0 0 0 30 55 1 0 0 0 0 31 23 2 0 0 0 0 32 2 2 0 0 0 0 33 11 2 0 0 0 0 35 10 2 0 0 0 0 36 8 2 0 0 0 0 37 9 2 0 0 0 0 38 12 2 0 0 0 0 3 39 1 0 0 0 0 17 40 1 6 0 0 0 16 41 1 6 0 0 0 42 62 1 0 0 0 0 43 22 2 0 0 0 0 44 21 2 0 0 0 0 45 24 2 0 0 0 0 46 29 2 0 0 0 0 47 30 2 0 0 0 0 48 34 2 0 0 0 0 20 49 1 6 0 0 0 50 72 1 0 0 0 0 51 25 1 0 0 0 0 52 23 1 0 0 0 0 53 1 1 0 0 0 0 54 24 1 0 0 0 0 55 49 1 0 0 0 0 56 40 1 0 0 0 0 57 29 1 0 0 0 0 58 30 1 0 0 0 0 59 65 1 0 0 0 0 60 34 1 0 0 0 0 61 41 1 0 0 0 0 62 28 1 0 0 0 0 63 56 2 0 0 0 0 64 56 1 0 0 0 0 65 64 2 0 0 0 0 66 63 1 0 0 0 0 67 14 1 0 0 0 0 68 59 1 0 0 0 0 69 53 1 0 0 0 0 70 34 1 0 0 0 0 27 71 1 0 0 0 0 72 75 1 0 0 0 0 73 61 1 0 0 0 0 74 61 2 0 0 0 0 75 71 1 0 0 0 0 76 74 1 0 0 0 0 77 73 2 0 0 0 0 78 77 1 0 0 0 0 14 79 1 6 0 0 0 69 67 1 0 0 0 0 6 10 1 0 0 0 0 59 66 2 0 0 0 0 78 76 2 0 0 0 0 M END > DBSALT000044 > drugbank > CC(O)=O.[H][C@]1(CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O > InChI=1S/C46H64N14O12S2.C2H4O2/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)/t28-,29+,30+,31+,32+,33+,34+;/m1./s1 > MLSVJHOYXJGGTR-IFHOVBQLSA-N > C48H68N14O14S2 > 1129.269 > 1128.448084334 > 15 > 146 > 104.78490317095066 > 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 > -1.04 > -6.128255121522684 > -3.99 > 1 > 4 > 1 > 11.344258946590854 > 9.496980961426173 > 11.771940185101531 > 435.40999999999985 > 279.7799000000001 > 19 > 0 > 1.10e-01 g/l > acetic acid; desmopresina > 0 > DBSALT000044 > Desmopressin acetate anhydrous > DB00035 > Desmopressin > 62288-83-9 > 1K12647SFC $$$$