Mrv0541 02231219552D 76 80 0 0 1 0 999 V2000 19.1352 -11.0822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.0847 -10.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0034 -11.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9331 -11.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8556 -9.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9568 -9.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7753 -12.5776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6504 -12.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3593 -10.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2208 -9.0986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5380 -8.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0236 -12.8953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3060 -13.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0774 -8.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6358 -9.7147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0818 -13.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3340 -12.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8528 -13.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3375 -7.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1757 -11.9190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0125 -13.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4227 -7.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2691 -12.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7641 -6.6540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4672 -12.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0005 -5.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7194 -12.2367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3045 -13.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4581 -5.2826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8140 -5.6584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9292 -12.4537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5805 -13.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4565 -11.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1694 -13.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1471 -11.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8018 -12.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9674 -13.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9601 -14.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1165 -11.5587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5602 -14.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5529 -15.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2875 -11.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9499 -12.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3548 -14.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8884 -10.8265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8651 -12.2405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5776 -12.8992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5398 -10.0865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2841 -11.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9388 -9.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7223 -10.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5673 -10.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7601 -9.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5203 -8.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3374 -8.7926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2598 -7.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0851 -9.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4579 -7.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6119 -8.6144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2284 -9.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8807 -8.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2372 -6.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0458 -7.8821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0787 -8.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4312 -6.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7242 -7.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8400 -8.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 -7.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9223 -6.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1539 -8.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2779 -7.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8217 -6.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0739 -5.8288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1243 -5.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4695 -4.5621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8720 -4.6202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 1 0 0 0 10 15 1 0 0 0 0 12 16 1 1 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 37 1 0 0 0 0 34 38 2 0 0 0 0 35 39 1 0 0 0 0 37 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 39 43 1 1 0 0 0 40 44 1 0 0 0 0 42 45 1 0 0 0 0 42 46 2 0 0 0 0 43 47 1 0 0 0 0 45 48 1 0 0 0 0 45 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 1 0 0 0 49 52 1 0 0 0 0 50 53 1 0 0 0 0 50 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 1 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 57 60 2 0 0 0 0 58 61 1 0 0 0 0 58 62 2 0 0 0 0 59 63 1 0 0 0 0 61 64 2 0 0 0 0 62 65 1 0 0 0 0 63 66 1 1 0 0 0 63 67 1 0 0 0 0 64 68 1 0 0 0 0 66 69 1 0 0 0 0 67 70 1 0 0 0 0 67 71 2 0 0 0 0 69 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 2 0 0 0 0 5 9 1 0 0 0 0 16 18 1 0 0 0 0 41 44 2 0 0 0 0 51 52 1 0 0 0 0 65 68 2 0 0 0 0 M END > FDB023350 > foodb > N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O > InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1 > QXZGBUJJYSLZLT-FDISYFBBSA-N > C50H73N15O11 > 1060.2085 > 1059.561398253 > 18 > 109.97738505558885 > 0 > 14 > 0 > 0 > (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-carbamimidamidopentanoic acid > -2.14 > -6.443751172384722 > -4.27 > 1 > 5 > 2 > 11.496373009239035 > 3.3942518125451326 > 12.44318573251283 > 413.7799999999999 > 295.08320000000003 > 27 > 0 > 5.66e-02 g/l > L-bradykinin > 0 > FDB023350 > Bradykinin $$$$