70896792 -OEChem-05102405202D 96 98 0 1 0 0 0 0 0999 V2000 9.0460 -0.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3531 3.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7138 -0.8719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 3.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4067 -4.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6529 -2.4862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3996 0.4105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0639 1.8991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4247 -2.0287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4676 -4.0506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0495 -2.3605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 4.3382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 4.6700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3637 -3.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9886 -3.9748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7568 -1.2844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7103 1.3610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7783 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 2.6434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4676 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4176 2.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6888 1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0675 -0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7498 3.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0424 2.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 -2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 -3.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0512 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 2.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9995 2.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4032 -1.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7068 3.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0710 -2.5668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6554 -2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 3.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 -4.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9780 2.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3316 3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -3.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7603 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2886 3.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6423 4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6208 4.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7174 -3.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6959 -2.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3422 -3.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0101 -4.1810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6994 -5.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5642 -1.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1036 1.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7577 -0.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1645 -1.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 2.0540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8912 2.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 1.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7094 0.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3026 1.4799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7930 0.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 3.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 3.7567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8713 1.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2320 -2.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6712 -3.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2449 2.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0025 2.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6602 -4.6399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2636 -1.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 -1.6258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 4.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 3.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 -4.8658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3920 2.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7249 3.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 -2.4358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 -4.0558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1710 -3.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5677 -4.1066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3497 -3.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2421 -1.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 4.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4322 4.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8953 3.8023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2282 4.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 4.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8134 5.0081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2222 -2.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4646 -2.3234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1711 -4.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2027 -3.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1101 -4.9389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5068 -5.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2887 -5.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4026 -4.4362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1812 -3.3855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 25 2 0 0 0 0 3 31 2 0 0 0 0 4 32 2 0 0 0 0 5 45 2 0 0 0 0 6 47 2 0 0 0 0 17 7 1 1 0 0 0 7 23 1 0 0 0 0 7 59 1 0 0 0 0 19 8 1 1 0 0 0 8 25 1 0 0 0 0 8 62 1 0 0 0 0 16 9 1 1 0 0 0 9 31 1 0 0 0 0 9 63 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 67 1 0 0 0 0 33 11 1 6 0 0 0 11 45 1 0 0 0 0 11 80 1 0 0 0 0 12 32 1 0 0 0 0 12 81 1 0 0 0 0 12 82 1 0 0 0 0 13 35 1 0 0 0 0 13 85 1 0 0 0 0 13 86 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 90 1 0 0 0 0 48 15 1 6 0 0 0 15 95 1 0 0 0 0 15 96 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 50 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 19 54 1 0 0 0 0 20 26 1 0 0 0 0 20 28 2 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 30 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 24 29 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 26 27 1 0 0 0 0 26 34 2 0 0 0 0 27 36 2 0 0 0 0 28 64 1 0 0 0 0 29 35 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 37 2 0 0 0 0 30 38 1 0 0 0 0 31 33 1 0 0 0 0 33 41 1 0 0 0 0 33 68 1 0 0 0 0 34 39 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 40 1 0 0 0 0 36 72 1 0 0 0 0 37 42 1 0 0 0 0 37 73 1 0 0 0 0 38 43 2 0 0 0 0 38 74 1 0 0 0 0 39 40 2 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 42 83 1 0 0 0 0 43 44 1 0 0 0 0 43 84 1 0 0 0 0 44 87 1 0 0 0 0 45 46 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 91 1 0 0 0 0 49 92 1 0 0 0 0 49 93 1 0 0 0 0 49 94 1 0 0 0 0 M END > 70896792 > 1 > 1130 > 8 > 9 > 19 > AAADcfB/+AAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQAAAADCjBngQ+wPLJkACoAzV3VACCgCAxAiAI2aG4ZJgIYPLAkbGUIAhglgDIyAcYicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA== > (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanamide > (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-amino-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]hexanamide > (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide > (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide > (2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[2-[[(2R)-2-azanylpropanoyl]amino]ethanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanamide > (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanamide > InChI=1S/C34H47N9O6/c1-20(36)31(46)39-19-29(44)40-21(2)32(47)42-28(17-23-18-38-25-13-7-6-12-24(23)25)34(49)43-27(16-22-10-4-3-5-11-22)33(48)41-26(30(37)45)14-8-9-15-35/h3-7,10-13,18,20-21,26-28,38H,8-9,14-17,19,35-36H2,1-2H3,(H2,37,45)(H,39,46)(H,40,44)(H,41,48)(H,42,47)(H,43,49)/t20-,21-,26+,27-,28+/m1/s1 > VNXNNVUVKPMXOD-JSUWFEPDSA-N > -0.3 > 677.36493025 > C34H47N9O6 > 677.8 > CC(C(=O)NCC(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)N)N > C[C@H](C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N)N > 256 > 677.36493025 > 0 > 49 > 5 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 27 8 10 28 8 33 11 6 48 15 6 20 26 8 20 28 8 26 27 8 26 34 8 27 36 8 30 37 8 30 38 8 34 39 8 36 40 8 37 42 8 38 43 8 39 40 8 42 44 8 43 44 8 17 7 5 19 8 5 16 9 5 $$$$