5287544 -OEChem-03061917443D 77 80 0 1 0 0 0 0 0999 V2000 -1.9201 3.5951 -0.1505 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.4436 1.6543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 -0.5483 -1.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 0.7550 -0.3169 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4738 4.0805 0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 5.5284 -0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 4.9798 -0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 3.2414 1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 2.5180 -1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 -3.9611 0.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 -2.2915 0.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 0.7090 -0.8619 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 -3.2999 -0.2699 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8786 -4.6877 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 -5.7125 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7606 -6.0157 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 -4.7909 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 -3.1761 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 -3.9853 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 -0.9893 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3313 -0.1601 0.1991 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2557 -2.9555 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 0.6218 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 -1.6734 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2588 -3.2807 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 1.5488 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 -0.7166 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 -2.3241 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1490 -1.0420 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 2.8612 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 1.0922 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 1.0934 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 3.7171 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1308 -0.0500 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 1.9479 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 3.2604 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2868 1.9824 -2.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8926 0.7841 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3160 0.0723 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1662 5.0835 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8394 1.7405 -1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2627 1.0287 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0244 1.8628 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 -3.0621 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 -4.6228 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 -5.0589 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7902 -6.6489 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -5.3697 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 -6.7599 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -6.4773 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 -4.1779 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 -5.1284 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 -4.9931 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 -3.8006 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8646 -2.5357 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1648 -0.8179 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7243 1.2046 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.0762 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 1.0643 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 -1.4049 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 -4.2769 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0881 0.2773 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9819 -2.5947 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 3.2074 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 0.0812 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 1.5681 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1364 1.4009 -3.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3003 2.3930 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5727 2.8105 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 0.6982 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5177 -0.5697 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2979 5.7331 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6539 2.3897 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1855 1.1241 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7615 2.6074 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 4.9444 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 2.8591 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 18 2 0 0 0 0 3 20 2 0 0 0 0 4 32 2 0 0 0 0 5 36 1 0 0 0 0 6 40 2 0 0 0 0 7 76 1 0 0 0 0 8 77 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 55 1 0 0 0 0 12 21 1 0 0 0 0 12 32 1 0 0 0 0 12 59 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 25 28 2 0 0 0 0 25 61 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 34 1 0 0 0 0 30 33 1 0 0 0 0 30 64 1 0 0 0 0 31 35 2 0 0 0 0 31 65 1 0 0 0 0 32 37 1 0 0 0 0 33 36 2 0 0 0 0 33 40 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 41 1 0 0 0 0 38 70 1 0 0 0 0 39 42 2 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 43 2 0 0 0 0 41 73 1 0 0 0 0 42 43 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 M END > DB01678 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SAFPHFWYRLLBFO-NSOVKSMOSA-N/SDF?record_type=3d > CC(=O)N[C@@H](CC1=CC=C(OP(O)(O)=O)C(C=O)=C1)C(=O)N[C@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O > InChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28-/m0/s1 > SAFPHFWYRLLBFO-NSOVKSMOSA-N > C31H34N3O8P > 607.5907 > 607.208351591 > 7 > 77 > 61.86449380429292 > 0 > 4 > 0 > 0 > {4-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-formylphenoxy}phosphonic acid > 2.34 > 2.620680709999999 > -5.91 > 1 > 4 > -2 > 6.720292524008952 > 1.754425425290971 > -1.9362670418226207 > 162.34 > 160.05309999999992 > 11 > 0 > 7.44e-04 g/l > 4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-formylphenoxyphosphonic acid > 0 $$$$