92023993 -OEChem-01162317253D 68 71 0 1 0 0 0 0 0999 V2000 7.2032 3.4828 1.1390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 4.2224 -1.4321 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 5.1871 0.1174 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 4.1860 -1.5320 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -2.1383 -0.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 -1.7159 2.9998 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 -4.0808 2.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 -5.6734 0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 -5.1900 -2.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 -3.0678 -2.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 1.4785 0.6642 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7345 0.3852 -2.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1214 -0.6301 2.3216 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 -0.1623 0.5338 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 -0.4587 -0.5652 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5814 1.8175 0.2573 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8645 0.8426 2.7338 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9023 -2.2130 1.7358 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0538 -3.7354 1.7261 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7246 -1.5845 0.6051 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7121 -4.2738 0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5379 -3.5512 -0.7295 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0472 -3.8734 -2.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 0.7367 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 0.3900 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 1.9392 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 0.3907 1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7769 2.7958 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 1.2472 1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8338 2.4498 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -0.2438 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7779 4.0739 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 0.9274 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -1.2034 -1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 1.1388 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7893 -0.9920 -2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 0.1792 -1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6765 0.8605 -1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7705 0.3081 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5340 1.8910 -1.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7312 0.8173 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4604 2.3296 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8723 0.2785 1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1121 0.4319 4.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -1.9749 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 -4.2036 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 -1.7880 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 -4.1224 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 -3.7901 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 -2.1440 3.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0048 -3.7348 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 -6.0860 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8762 2.2008 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 -0.5162 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -1.3246 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -5.4223 -3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 0.9671 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 1.7237 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 -2.1222 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3545 2.0703 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 -1.7437 -2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1274 -0.5118 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4829 2.3402 -2.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1520 3.1308 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4595 1.5686 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4360 1.3054 4.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2098 0.0068 4.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9074 -0.3175 4.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 18 1 0 0 0 0 6 50 1 0 0 0 0 7 19 1 0 0 0 0 7 51 1 0 0 0 0 8 21 1 0 0 0 0 8 52 1 0 0 0 0 9 23 1 0 0 0 0 9 56 1 0 0 0 0 10 23 2 0 0 0 0 11 25 2 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 43 2 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 25 1 0 0 0 0 15 31 1 0 0 0 0 15 55 1 0 0 0 0 16 41 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 65 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 37 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 62 1 0 0 0 0 40 42 2 0 0 0 0 40 63 1 0 0 0 0 41 43 1 0 0 0 0 42 64 1 0 0 0 0 44 66 1 0 0 0 0 44 67 1 0 0 0 0 44 68 1 0 0 0 0 M END > DBMET01001 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HALZWBPBJOJUOZ-UHFFFAOYSA-N/SDF?record_type=3d > CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)N(C3OC(C(O)C(O)C3O)C(O)=O)C3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1 > InChI=1S/C27H24ClF3N4O9/c1-32-23(39)18-11-15(8-9-33-18)43-14-5-2-12(3-6-14)34-26(42)35(13-4-7-17(28)16(10-13)27(29,30)31)24-21(38)19(36)20(37)22(44-24)25(40)41/h2-11,19-22,24,36-38H,1H3,(H,32,39)(H,34,42)(H,40,41) > HALZWBPBJOJUOZ-UHFFFAOYSA-N > C27H24ClF3N4O9 > 640.95 > 640.1183906 > 9 > 68 > -0.9984737970704749 > 56.72376739869138 > 0 > 6 > 0 > 0 > 6-{1-[4-chloro-3-(trifluoromethyl)phenyl][(4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl)carbamoyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid > 2.69 > 1.678133666096059 > -4.05 > 1 > -1 > 4 > -1 > 11.770386343422311 > 3.570866915507889 > 2.8824058860887307 > 190.77999999999994 > 145.16369999999992 > 8 > 0 > 5.70e-02 g/l > 6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$