449124 -OEChem-12211921513D 89 90 0 1 0 0 0 0 0999 V2000 0.4119 -1.2990 -2.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 3.4662 -1.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 -1.1106 1.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8091 3.6614 1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 -0.2891 -1.3837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9096 -4.3790 -0.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 3.1613 2.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3752 -3.6505 -1.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9665 -2.7661 0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5447 -3.0167 -0.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 0.9788 -1.8658 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -1.6291 0.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 1.8190 0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 -3.7063 1.4392 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 -1.7319 0.3484 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2343 -0.7152 0.8353 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2405 -1.6167 0.1312 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3123 0.3373 1.3908 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 -3.4845 -1.1106 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 2.2583 -1.1182 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9611 -0.2853 0.0959 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4511 0.0205 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 -0.2551 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 3.3849 -1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 0.0412 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 2.6042 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4295 1.0042 -3.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 4.5169 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5714 1.9131 0.3494 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5776 -3.4277 1.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4303 -1.9364 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5088 0.3318 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 0.5923 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 -2.9420 -0.4454 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0590 -4.1644 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 5.5658 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 4.5180 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -3.7676 3.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1654 -0.4987 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 -4.1161 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6539 2.9603 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 6.6160 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4665 5.5682 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 6.6171 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1109 -3.0938 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -0.6282 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7366 -2.7358 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5733 -4.6910 -1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 2.1336 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 0.4019 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 -0.7261 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6371 0.9907 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 3.7691 -2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 3.0017 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 -0.9232 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 0.8048 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3101 -2.3800 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 1.6419 -3.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 0.0093 -3.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 1.3965 -3.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 2.2582 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 1.1736 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -4.0053 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8307 0.3671 2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 1.3119 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 0.2350 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1685 0.7389 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1548 -2.7755 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -3.4632 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4269 -4.2407 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3643 -5.0871 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 5.5985 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 3.7054 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 -3.5382 3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 -4.8312 3.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -3.1961 3.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7318 -1.7849 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 7.4355 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 5.5687 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 7.4353 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8828 4.3531 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3385 -3.7601 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2513 -1.5121 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9238 1.1144 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3227 0.3036 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7335 -3.1872 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8251 -5.5454 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2436 -4.6667 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -4.7725 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 26 2 0 0 0 0 3 31 2 0 0 0 0 4 41 1 0 0 0 0 4 81 1 0 0 0 0 5 39 2 0 0 0 0 6 40 2 0 0 0 0 7 41 2 0 0 0 0 8 45 1 0 0 0 0 8 82 1 0 0 0 0 9 45 2 0 0 0 0 10 47 2 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 11 27 1 0 0 0 0 12 21 1 0 0 0 0 12 31 1 0 0 0 0 12 57 1 0 0 0 0 13 26 1 0 0 0 0 13 29 1 0 0 0 0 13 62 1 0 0 0 0 14 30 1 0 0 0 0 14 40 1 0 0 0 0 14 69 1 0 0 0 0 15 34 1 0 0 0 0 15 39 1 0 0 0 0 15 77 1 0 0 0 0 16 32 1 0 0 0 0 16 46 2 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 83 1 0 0 0 0 18 46 1 0 0 0 0 18 84 1 0 0 0 0 18 85 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 86 1 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 32 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 36 2 0 0 0 0 28 37 1 0 0 0 0 29 33 1 0 0 0 0 29 41 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 38 1 0 0 0 0 30 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 39 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 45 1 0 0 0 0 34 68 1 0 0 0 0 35 40 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 42 1 0 0 0 0 36 72 1 0 0 0 0 37 43 2 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 42 44 2 0 0 0 0 42 78 1 0 0 0 0 43 44 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 48 87 1 0 0 0 0 48 88 1 0 0 0 0 48 89 1 0 0 0 0 M END > DB03632 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UHBHXSDKGLPPGO-HTDHLNIYSA-N/SDF?record_type=3d > CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O)C(O)=O)C(O)=O > InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1 > UHBHXSDKGLPPGO-HTDHLNIYSA-N > C29H41N9O10 > 675.7 > 675.297638556 > 12 > 89 > -1.003360355055069 > 66.25265309095386 > 0 > 10 > 0 > 0 > (2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid > -0.83 > -5.073610596147748 > -3.60 > 0 > -1 > 2 > -1 > 3.5258750353581014 > 2.8531753105545516 > 9.413294376174495 > 288.32 > 174.5165 > 8 > 0 > 1.71e-01 g/l > (2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid > 0 $$$$