5288250 -OEChem-11061915543D 63 65 0 1 0 0 0 0 0999 V2000 -2.9277 1.0188 -1.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9401 -2.6498 -0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3687 -0.7141 0.4971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 3.2410 0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7252 0.0533 0.4368 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 1.7498 -1.5662 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 3.1203 -0.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 3.0941 0.0325 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7554 4.5461 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 2.4285 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 5.3263 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 4.6208 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 2.2994 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 1.0762 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 2.7264 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0896 -1.2301 -0.1184 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2879 -2.3676 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5904 -1.4828 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 -2.2103 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0975 -1.5407 1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 -2.7351 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 -1.3955 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 -2.5900 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 -1.9202 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3342 -2.9723 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 -1.7701 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 -1.6438 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 -1.4933 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6539 -1.5570 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 -1.2826 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 -1.4104 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1470 -1.1358 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7853 -1.1997 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 3.1320 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6531 5.0413 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 4.5643 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 2.3540 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3379 1.3958 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 6.3371 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 5.4312 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 4.6248 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 5.1799 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 2.0223 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 2.9121 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9318 0.2131 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8460 -1.2054 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5652 -3.3315 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 -2.4589 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 1.5800 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 1.2777 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 2.5837 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6273 -1.1271 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 -3.2565 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 -0.8689 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 -3.0033 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6759 -3.0837 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4736 -3.9239 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9122 -2.2012 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0857 -1.7203 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 -1.2303 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5360 -1.4600 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7285 -0.9717 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8636 -1.0854 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 18 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 45 1 0 0 0 0 6 15 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 15 2 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 53 1 0 0 0 0 22 24 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 3 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > DB03453 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MRNGXYMKYHNMLV-PKTZIBPZSA-N/SDF?record_type=3d > [H]N=C(N([H])[H])N1CCC[C@H](CC(=O)N([H])[C@@H](CC2=CC=C(C=C2)C#CC2=CC=CC=C2)C(=O)OC)C1 > InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m1/s1 > MRNGXYMKYHNMLV-PKTZIBPZSA-N > C26H30N4O3 > 446.5414 > 446.231790846 > 5 > 63 > 50.56526145175512 > 1 > 3 > 0 > 0 > methyl (2S)-2-{2-[(3R)-1-carbamimidoylpiperidin-3-yl]acetamido}-3-[4-(2-phenylethynyl)phenyl]propanoate > 2.74 > 2.6298860924491 > -4.72 > 1 > 3 > 1 > 12.403725239143045 > 11.866078856896186 > 108.51000000000002 > 133.3302 > 9 > 1 > 8.58e-03 g/l > 3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium > 0 $$$$