71551059 -OEChem-05132421362D 79 82 0 1 0 0 0 0 0999 V2000 6.3246 -2.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 0.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 6.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.0166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.7334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -1.5052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.8844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2242 -6.0967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.9672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -1.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 1.6782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6103 0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 -2.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 -2.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 2.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9280 -2.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9315 -5.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9100 -4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2637 -4.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 3.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5779 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6173 -3.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9065 -2.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2852 -4.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5743 -3.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5564 -5.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 4.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 4.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 5.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1851 5.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -0.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 0.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.9286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 2.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7553 -2.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5129 -2.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8064 -0.9159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7865 -1.7157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0289 -1.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 2.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 1.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4052 -5.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1628 -5.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4364 -4.4867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6788 -4.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0515 -5.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8091 -6.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0106 -3.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0991 -1.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0926 -5.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1810 -3.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 1.4229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0920 2.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0827 -5.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3251 -4.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9563 3.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 3.9894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4596 4.6576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 5.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8309 -5.9688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0316 -6.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 6.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 2 0 0 0 0 3 40 1 0 0 0 0 3 79 1 0 0 0 0 9 4 1 6 0 0 0 4 17 1 0 0 0 0 4 44 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 49 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 50 1 0 0 0 0 16 7 1 6 0 0 0 7 69 1 0 0 0 0 7 70 1 0 0 0 0 8 35 1 0 0 0 0 8 77 1 0 0 0 0 8 78 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 12 21 2 0 0 0 0 14 24 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 27 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 29 1 0 0 0 0 21 55 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 32 1 0 0 0 0 24 60 1 0 0 0 0 25 28 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 36 2 0 0 0 0 27 37 1 0 0 0 0 28 35 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 32 2 0 0 0 0 29 63 1 0 0 0 0 30 33 1 0 0 0 0 30 64 1 0 0 0 0 31 34 2 0 0 0 0 31 65 1 0 0 0 0 32 68 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 38 1 0 0 0 0 36 73 1 0 0 0 0 37 39 2 0 0 0 0 37 74 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 40 1 0 0 0 0 39 76 1 0 0 0 0 M END > 71551059 > 1 > 766 > 5 > 6 > 14 > AAADcfB/sAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADCzBngQ8xvLJkgCoAzV3VACCgCAxIiAI2aG+bJgIZvLCkbOUcAhk1hHI2AeYyeCO4AAAAAACAADAAAAAAAQAAAAAAAAAAA== > (2S)-2-amino-N-[(1S)-2-[2-[4-(4-aminobutyl)phenyl]ethylamino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide > (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide > (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide > (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide > (2S)-2-azanyl-N-[(2S)-1-[2-[4-(4-azanylbutyl)phenyl]ethylamino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-3-(4-hydroxyphenyl)propanamide > (2S)-2-amino-N-[(1S)-2-[2-[4-(4-aminobutyl)phenyl]ethylamino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-3-(4-hydroxyphenyl)propionamide > InChI=1S/C32H39N5O3/c33-17-4-3-5-22-8-10-23(11-9-22)16-18-35-32(40)30(20-25-21-36-29-7-2-1-6-27(25)29)37-31(39)28(34)19-24-12-14-26(38)15-13-24/h1-2,6-15,21,28,30,36,38H,3-5,16-20,33-34H2,(H,35,40)(H,37,39)/t28-,30-/m0/s1 > UKNOBKQPUNQWRF-JDXGNMNLSA-N > 2.9 > 541.30529012 > C32H39N5O3 > 541.7 > C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NCCC3=CC=C(C=C3)CCCCN)NC(=O)C(CC4=CC=C(C=C4)O)N > C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCCC3=CC=C(C=C3)CCCCN)NC(=O)[C@H](CC4=CC=C(C=C4)O)N > 146 > 541.30529012 > 0 > 40 > 2 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 11 12 8 11 15 8 12 14 8 12 21 8 14 24 8 21 29 8 22 30 8 22 31 8 24 32 8 26 33 8 26 34 8 27 36 8 27 37 8 29 32 8 30 33 8 31 34 8 36 38 8 37 39 8 38 40 8 39 40 8 9 4 6 5 14 8 5 15 8 16 7 6 $$$$