131704252 -OEChem-12201913083D 68 69 0 1 0 0 0 0 0999 V2000 0.2038 -5.3215 -0.8754 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 -3.5155 0.0053 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 -4.6197 1.0576 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 -3.0015 -2.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3529 -4.1515 -0.9307 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4059 0.4849 2.3709 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 2.0723 1.9915 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3674 3.8367 -1.3417 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 2.5728 -2.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3766 -1.3710 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4312 0.0132 1.6417 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9943 2.2819 -0.9686 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2259 1.0430 1.0912 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 3.3146 -1.5492 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0747 1.2788 -0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 1.5369 -0.0887 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9776 1.6918 0.3323 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4135 0.5622 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -0.1603 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 -2.0693 -0.0423 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7298 -1.3176 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7236 2.7903 -0.4500 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1614 -3.3593 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8771 1.0499 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8708 1.9338 0.1424 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3584 -1.1402 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 -4.2117 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -0.5565 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -0.8732 1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 0.2941 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -0.0226 1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8028 0.5611 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 1.4474 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 2.3547 0.0123 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2607 1.6126 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7717 0.3819 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3853 2.8979 -1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9247 -0.3213 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 2.1822 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0325 0.9518 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2009 -0.1601 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 0.5645 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 -0.5657 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9148 -2.4127 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -1.9994 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 -0.9158 -1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9278 3.6296 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4420 3.0018 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1551 2.8360 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8332 0.5572 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0461 3.6965 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4102 4.0907 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -0.7113 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 -1.3213 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9397 -3.7331 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4001 -2.4165 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5783 1.9159 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6967 1.0877 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 0.7569 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4355 0.1689 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 3.2182 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 0.9476 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0972 2.3121 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9717 1.3013 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1117 0.6826 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9608 -0.3467 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5513 4.1994 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -1.8185 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 23 1 0 0 0 0 4 56 1 0 0 0 0 5 23 1 0 0 0 0 5 55 1 0 0 0 0 6 24 2 0 0 0 0 7 33 2 0 0 0 0 8 37 1 0 0 0 0 8 67 1 0 0 0 0 9 37 2 0 0 0 0 10 38 1 0 0 0 0 10 68 1 0 0 0 0 11 38 2 0 0 0 0 12 22 1 0 0 0 0 12 25 1 0 0 0 0 12 48 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 50 1 0 0 0 0 14 22 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 25 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 62 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 38 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > DB03546 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KOLDLUFBEMUZIM-YNPGLMGXSA-N/SDF?record_type=3d > [H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)[C@@]([H])(CCCC1C(O)=N[C@]([H])(N)N[C@]1([H])N)C(O)(O)C(F)(F)F)C(O)=O > InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12?,13-,14+,16+,20-/m1/s1 > KOLDLUFBEMUZIM-YNPGLMGXSA-N > C22H30F3N5O8 > 549.4975 > 549.204647576 > 12 > 68 > -1.3158131720266666 > 50.68183320593414 > 0 > 9 > 0 > 0 > (2S)-2-({4-[(3R)-6-[(2R,6S)-2,6-diamino-4-hydroxy-1,2,5,6-tetrahydropyrimidin-5-yl]-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]phenyl}formamido)pentanedioic acid > -2.03 > -2.315719748597322 > -2.85 > 0 > -1 > 2 > -1 > 3.2234296383795855 > 2.700410105246331 > 7.741410420267591 > 240.81999999999994 > 123.08569999999999 > 13 > 0 > 7.82e-01 g/l > N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide > 0 $$$$