447523 -OEChem-11261922223D 77 80 0 1 0 0 0 0 0999 V2000 0.5845 -3.7893 2.2525 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -5.3465 0.4342 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 -3.7132 0.1102 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 0.4633 1.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 2.1544 -1.8943 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8965 0.5783 0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 -4.8754 2.6808 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 -4.4217 2.8398 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -2.3851 2.6977 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 2.6049 1.5915 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 1.1355 0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7538 0.2347 -1.9474 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 2.2517 0.4981 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0185 3.1081 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 4.5581 1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 4.7369 2.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0634 4.0353 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 1.6738 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 2.1679 2.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4736 -0.1187 -1.3873 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7108 1.1798 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 1.8307 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6741 -1.0460 -2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 -1.8148 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 0.5308 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 2.8169 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 0.2171 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 2.5034 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 1.2035 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 -1.2784 -1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 -3.0618 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8602 0.5543 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -3.2359 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3286 -1.9889 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -3.7723 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 -3.9960 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 0.8787 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0598 0.9088 -2.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4740 1.0036 -2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8084 0.4411 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5486 0.6908 -3.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8830 0.1284 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7530 0.2532 -2.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 2.8251 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 3.1267 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0355 2.6653 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 5.0175 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2499 5.1153 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 5.8118 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1172 4.3945 3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 4.1658 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 4.5031 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 0.2902 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 2.9415 3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 1.2847 2.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6669 -0.6100 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2228 -0.4817 -3.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3496 -1.7678 -2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8219 0.3206 -2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.2481 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 3.8319 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 -0.8014 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 3.2838 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 -0.3111 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8877 -3.4888 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -1.5611 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -4.7415 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9288 1.9117 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9599 0.8894 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1829 0.1900 -2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 1.3433 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9267 0.3383 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 0.7880 -4.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8210 -0.2123 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5898 0.0096 -3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 -4.9195 3.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -4.3834 3.8061 H 0 0 0 0 0 0 0 0 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 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 18 2 0 0 0 0 5 21 2 0 0 0 0 6 32 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 21 1 0 0 0 0 11 53 1 0 0 0 0 12 20 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 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 56 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 26 28 2 0 0 0 0 26 61 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 37 1 0 0 0 0 30 34 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 38 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 41 1 0 0 0 0 39 71 1 0 0 0 0 40 42 2 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 > DB03591 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LVZDQVATAQEMCX-NSOVKSMOSA-N/SDF?record_type=3d > CC(=O)N[C@@H](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)C(=O)N[C@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O > InChI=1S/C31H34F2N3O6P/c1-21(37)34-28(19-22-12-16-26(17-13-22)31(32,33)43(40,41)42)29(38)35-27-9-5-6-18-36(30(27)39)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,34,37)(H,35,38)(H2,40,41,42)/t27-,28-/m0/s1 > LVZDQVATAQEMCX-NSOVKSMOSA-N > C31H34F2N3O6P > 613.5887 > 613.215328757 > 6 > 77 > 59.9240955485252 > 1 > 4 > 0 > 0 > ({4-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]phenyl}difluoromethyl)phosphonic acid > 2.89 > 3.282839897333333 > -6.32 > 1 > 4 > -2 > 7.1322531743873085 > 0.4927212785484469 > -1.9377618123480667 > 136.04 > 157.33719999999994 > 10 > 0 > 2.92e-04 g/l > {4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]phenyl}difluoromethylphosphonic acid > 0 $$$$