44201804 -OEChem-04162418232D 95 98 0 1 0 0 0 0 0999 V2000 13.8420 -2.2097 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -1.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -0.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9710 -3.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 2.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1491 0.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.9803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 2.2561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.2141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -1.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 0.8932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6353 -1.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 -2.2902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2566 -0.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5708 -1.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9280 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 -2.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 2.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5493 -1.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9065 -2.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 3.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 2.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5028 1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2171 -1.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5743 -3.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1241 3.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4813 1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1957 -1.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5528 -3.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4348 4.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7920 2.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8635 -2.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8385 0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4133 4.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7705 2.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0811 3.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -0.7526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.8006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 0.4317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1089 -2.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 -2.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 0.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8461 -1.8288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 0.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1596 1.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3525 1.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5169 1.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5502 -0.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9570 -1.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4016 -3.3622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1592 -3.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5699 -1.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1631 -1.2209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1250 3.8263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5318 3.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8168 2.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9764 1.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 0.9366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8031 -1.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3817 -4.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4459 0.2785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0077 2.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 2.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7349 3.9216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9356 3.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3883 -1.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9669 -3.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0207 4.8249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5993 2.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2525 -0.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0311 0.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6059 5.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1845 2.4133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 1.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6878 3.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 16 2 0 0 0 0 4 24 2 0 0 0 0 5 25 2 0 0 0 0 6 39 1 0 0 0 0 6 94 1 0 0 0 0 10 7 1 6 0 0 0 7 16 1 0 0 0 0 7 56 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 67 1 0 0 0 0 9 25 1 0 0 0 0 9 29 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 50 1 0 0 0 0 11 14 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 6 0 0 0 12 19 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 18 1 0 0 0 0 14 22 2 0 0 0 0 15 20 1 6 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 15 57 1 0 0 0 0 17 25 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 23 1 0 0 0 0 18 27 2 0 0 0 0 19 31 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 26 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 28 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 23 30 2 0 0 0 0 26 38 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 33 1 0 0 0 0 27 70 1 0 0 0 0 28 35 2 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 34 1 0 0 0 0 30 73 1 0 0 0 0 31 40 2 0 0 0 0 31 74 1 0 0 0 0 32 39 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 34 2 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 35 41 1 0 0 0 0 35 79 1 0 0 0 0 36 42 2 0 0 0 0 36 80 1 0 0 0 0 37 43 2 0 0 0 0 37 44 1 0 0 0 0 38 46 2 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 41 45 2 0 0 0 0 41 86 1 0 0 0 0 42 45 1 0 0 0 0 42 87 1 0 0 0 0 43 47 1 0 0 0 0 43 88 1 0 0 0 0 44 48 2 0 0 0 0 44 89 1 0 0 0 0 46 90 1 0 0 0 0 46 91 1 0 0 0 0 47 49 2 0 0 0 0 47 92 1 0 0 0 0 48 49 1 0 0 0 0 48 93 1 0 0 0 0 49 95 1 0 0 0 0 M END > 44201804 > 1 > 1040 > 6 > 3 > 21 > AAADcfB/OQAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwAQCAAADSjhng48yPPJlgCoAzX3XACCgCAxAiAI2aE4ZJgKMPLAkZGHIAhklgDYyAed2PKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA== > [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-[(4-fluorophenyl)methyl]hex-5-enoate > (2R)-2-[(4-fluorophenyl)methyl]-5-hexenoic acid [(2S)-2-[[(2R)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxoethyl]-1-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propyl] ester > [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-[(4-fluorophenyl)methyl]hex-5-enoate > [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-[(4-fluorophenyl)methyl]hex-5-enoate > [(2S)-2-[[(2R)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-[(4-fluorophenyl)methyl]hex-5-enoate > (2R)-2-(4-fluorobenzyl)hex-5-enoic acid [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-keto-ethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] ester > InChI=1S/C40H46FN3O5/c1-3-5-14-32(23-29-17-19-34(41)20-18-29)40(48)49-28-35(24-33-26-42-37-16-10-9-15-36(33)37)43-39(47)31(11-4-2)25-38(46)44(21-22-45)27-30-12-7-6-8-13-30/h3-4,6-10,12-13,15-20,26,31-32,35,42,45H,1-2,5,11,14,21-25,27-28H2,(H,43,47)/t31-,32-,35+/m1/s1 > PVEHXQZUOGFZJL-FAJRIDIVSA-N > 6.4 > 667.34214974 > C40H46FN3O5 > 667.8 > C=CCCC(CC1=CC=C(C=C1)F)C(=O)OCC(CC2=CNC3=CC=CC=C32)NC(=O)C(CC=C)CC(=O)N(CCO)CC4=CC=CC=C4 > C=CCC[C@H](CC1=CC=C(C=C1)F)C(=O)OC[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC=C)CC(=O)N(CCO)CC4=CC=CC=C4 > 112 > 667.34214974 > 0 > 49 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 12 17 6 14 18 8 14 22 8 15 20 6 18 23 8 18 27 8 23 30 8 27 33 8 28 35 8 28 36 8 30 34 8 33 34 8 35 41 8 36 42 8 37 43 8 37 44 8 41 45 8 42 45 8 43 47 8 44 48 8 47 49 8 48 49 8 10 7 6 8 22 8 8 23 8 $$$$