Mrv0541 02241221492D 83 86 0 0 1 0 999 V2000 3.3076 -11.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -11.7980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2637 -12.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 -13.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 -12.8599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -13.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -13.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3832 -12.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5749 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6220 -8.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8769 -7.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7019 -7.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9569 -8.5901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7415 -8.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9130 -9.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3546 -8.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1392 -8.5479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7523 -7.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5808 -7.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1939 -6.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0223 -5.8299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2377 -5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0662 -4.7680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6246 -6.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3107 -9.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0953 -9.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6976 -9.9069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8692 -10.7139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2561 -11.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4276 -12.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2122 -12.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7631 -12.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6538 -10.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8253 -11.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2669 -10.4168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 -11.2460 0.0000 N 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 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 6 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 32 31 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 32 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 45 44 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 47 52 1 0 0 0 0 50 53 1 0 0 0 0 45 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 56 60 1 0 0 0 0 60 61 1 1 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 64 63 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 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 64 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 75 74 1 6 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 75 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 2 83 1 6 0 0 0 M END > CHEM034056 > chemdb > CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(N)=O > InChI=1S/C56H85N15O12/c1-30(2)25-38(46(59)74)65-48(76)37(15-10-22-62-56(60)61)64-52(80)44-17-12-24-71(44)55(83)42(28-35-18-20-36(72)21-19-35)69-47(75)33(6)63-49(77)39(26-31(3)4)66-50(78)40(27-34-13-8-7-9-14-34)67-51(79)41(29-45(58)73)68-53(81)43-16-11-23-70(43)54(82)32(5)57/h7-9,13-14,18-21,30-33,37-44,72H,10-12,15-17,22-29,57H2,1-6H3,(H2,58,73)(H2,59,74)(H,63,77)(H,64,80)(H,65,76)(H,66,78)(H,67,79)(H,68,81)(H,69,75)(H4,60,61,62)/t32-,33-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1 > KGNBMVHUZCHPPM-RSOQHMFVSA-N > C56H85N15O12 > 1160.3674 > 1159.650213259 > 16 > 121.50752265922407 > 0 > 13 > 0 > 0 > (2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]butanediamide > 0.70 > -3.0620868093974973 > -4.71 > 1 > 4 > 2 > 11.675202788478746 > 9.49584959323352 > 10.774854804302443 > 441.14999999999986 > 302.93100000000004 > 31 > 0 > 2.24e-02 g/l > (2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]succinamide > 0 > Mytilus Small cardioactive peptide > 150213-97-1 $$$$