Mrv1652303102016472D 71 74 0 0 1 0 999 V2000 20.0426 -16.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6973 -17.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5662 -16.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7337 -9.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7677 -13.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8758 -17.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7447 -16.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7369 -9.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5098 -12.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6106 -12.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8624 -13.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0084 -12.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2602 -12.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7238 -17.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9220 -17.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0176 -8.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5927 -13.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5780 -17.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6397 -14.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7553 -15.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3885 -11.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9567 -12.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3995 -17.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0375 -13.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8333 -12.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3885 -12.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9567 -16.8486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4529 -10.3041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8149 -14.3712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1017 -16.4358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5303 -15.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2435 -13.1378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1753 -12.3638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6890 -18.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6128 -16.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1017 -13.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2435 -16.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3885 -16.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8149 -15.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5303 -14.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1722 -11.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6283 -12.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1658 -9.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2984 -7.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8354 -13.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8872 -18.8196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8378 -16.5754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2952 -6.5998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5855 -7.8401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0145 -7.8346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6753 -16.4358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4561 -11.1291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1017 -13.9636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1017 -15.6099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2435 -15.6099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2435 -13.9636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8446 -12.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2311 -11.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2580 -19.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2453 -16.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7168 -12.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7671 -17.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3892 -17.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3325 -15.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8645 -13.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8851 -11.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7967 -11.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8818 -10.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1626 -9.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6753 -11.4862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.9567 -11.8991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 9 1 0 0 0 0 6 23 2 0 0 0 0 7 23 1 0 0 0 0 28 8 1 6 0 0 0 9 33 1 0 0 0 0 10 24 2 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 27 14 1 6 0 0 0 14 15 1 0 0 0 0 15 34 1 0 0 0 0 16 50 1 0 0 0 0 17 57 1 0 0 0 0 30 18 1 6 0 0 0 18 23 1 0 0 0 0 29 19 1 6 0 0 0 19 24 1 0 0 0 0 20 31 1 0 0 0 0 20 35 1 0 0 0 0 21 26 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 22 32 1 0 0 0 0 25 58 1 0 0 0 0 26 45 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 43 1 0 0 0 0 29 39 1 0 0 0 0 29 53 1 0 0 0 0 30 38 1 0 0 0 0 30 54 1 0 0 0 0 31 40 1 0 0 0 0 31 55 1 0 0 0 0 32 42 1 6 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 41 1 6 0 0 0 34 46 2 0 0 0 0 34 59 1 0 0 0 0 35 47 2 0 0 0 0 35 60 1 0 0 0 0 36 53 1 0 0 0 0 36 61 2 0 0 0 0 37 55 1 0 0 0 0 37 62 2 0 0 0 0 38 51 1 0 0 0 0 38 63 2 0 0 0 0 39 54 1 0 0 0 0 39 64 2 0 0 0 0 40 56 1 0 0 0 0 40 65 2 0 0 0 0 41 66 2 0 0 0 0 41 52 1 0 0 0 0 42 67 2 0 0 0 0 42 57 1 0 0 0 0 43 68 1 0 0 0 0 43 69 2 0 0 0 0 44 50 1 0 0 0 0 44 48 1 0 0 0 0 44 49 2 0 0 0 0 70 71 1 0 0 0 0 M END > BMDB0095966 > bmdb > NC1CSSC[C@H](NC(=O)C(CC(O)=N)NC(=O)[C@@H](CCC(O)=N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(N)=N)C(O)=O > InChI=1S/C44H61N13O12S2/c45-26-21-70-71-22-32(42(67)57-17-5-9-33(57)41(66)52-28(43(68)69)8-4-16-50-44(48)49)56-40(65)31(20-35(47)60)55-37(62)27(14-15-34(46)59)51-38(63)30(18-23-6-2-1-3-7-23)54-39(64)29(53-36(26)61)19-24-10-12-25(58)13-11-24/h1-3,6-7,10-13,26-33,58H,4-5,8-9,14-22,45H2,(H2,46,59)(H2,47,60)(H,51,63)(H,52,66)(H,53,61)(H,54,64)(H,55,62)(H,56,65)(H,68,69)(H4,48,49,50)/t26?,27-,28-,29-,30-,31?,32+,33-/m1/s1 > SXYIOPJBWYQZRQ-VMPYSSHJSA-N > C44H61N13O12S2 > 1028.165 > 1027.400405861 > 18 > 132 > 102.37079928959021 > 0 > 16 > 0 > 0 > (2R)-2-{[(2R)-1-[(4R,10R,13R,16R)-19-amino-13-benzyl-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-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-carbamimidamidopentanoic acid > -1.72 > -10.22020099122534 > -4.05 > 1 > 4 > 1 > -0.5441693850049569 > -1.3410459810954496 > 12.79395603434443 > 428.52 > 290.1335000000002 > 17 > 0 > 9.08e-02 g/l > (2R)-2-{[(2R)-1-[(4R,10R,13R,16R)-19-amino-13-benzyl-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-(C-hydroxycarbonimidoylmethyl)-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-carbamimidamidopentanoic acid > 0 > BMDB0095966 > Arginine vasopressin 1-8 $$$$