118753630 -OEChem-09301913553D 62 64 0 1 0 0 0 0 0999 V2000 2.6113 -0.3971 0.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 -1.6363 -0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0019 -0.8972 -2.4391 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 -2.6999 -1.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1767 -0.1108 0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 1.1893 2.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 1.6719 2.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 2.8338 -0.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 -3.7640 -1.2776 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 2.5767 -0.1827 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2487 -0.7999 -1.9722 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 3.0391 -2.4108 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 -1.2432 -1.1610 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9591 -1.4711 -1.2840 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7804 -0.1028 -0.1924 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2979 -1.5541 0.0920 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0071 -0.2715 1.1092 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2994 -2.2258 0.8354 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2376 -2.1648 1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 -0.8591 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0987 0.9608 1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 -2.9191 2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 0.4510 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 -0.7884 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4741 0.5259 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 0.3097 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 1.5491 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 1.6199 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 -3.0884 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 2.7991 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0644 1.9667 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2076 -0.1025 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9272 -0.2182 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 3.1078 -1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 2.7135 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9756 -2.1652 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 -0.6783 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 0.8625 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 -2.4555 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -1.1209 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6215 -3.1799 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -1.5677 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 -2.3028 2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 -3.8842 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 -3.1317 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9626 -1.6995 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5528 -0.0915 -2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 -3.4181 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 -0.9594 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 0.3046 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 2.6017 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 3.6959 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 2.9331 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2971 -0.0261 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1545 1.9370 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9772 -1.1678 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6629 2.4796 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 0.4042 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8579 2.5803 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 1.9963 2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0202 3.3428 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 2.5739 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 47 1 0 0 0 0 4 14 1 0 0 0 0 4 48 1 0 0 0 0 5 15 1 0 0 0 0 5 49 1 0 0 0 0 6 21 1 0 0 0 0 6 60 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 34 1 0 0 0 0 9 29 3 0 0 0 0 10 35 2 0 0 0 0 11 33 3 0 0 0 0 12 34 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 26 2 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 46 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 25 33 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 55 1 0 0 0 0 31 57 1 0 0 0 0 31 59 1 0 0 0 0 32 54 1 0 0 0 0 32 56 1 0 0 0 0 32 58 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > DBMET02827 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RCRSVHSRIMHUKO-JUVIALTQSA-N/SDF?record_type=3d > CC(C)(C#N)C1=CC(CN2C=NC=N2)=CC(=C1)C(C)(COC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C#N > InChI=1S/C23H27N5O7/c1-22(2,8-24)14-4-13(7-28-12-26-11-27-28)5-15(6-14)23(3,9-25)10-34-21-18(31)16(29)17(30)19(35-21)20(32)33/h4-6,11-12,16-19,21,29-31H,7,10H2,1-3H3,(H,32,33)/t16-,17-,18+,19-,21?,23?/m0/s1 > RCRSVHSRIMHUKO-JUVIALTQSA-N > C23H27N5O7 > 485.497 > 485.191048229 > 11 > 62 > 47.92891368539518 > 1 > 4 > 0 > 0 > (2S,3S,4S,5R)-6-{2-cyano-2-[3-(1-cyano-1-methylethyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]phenyl]-2-methylethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0.76 > -0.02209048094464074 > -3.24 > 1 > 3 > -1 > 12.22795183959083 > 2.9167615147711956 > 1.9417687383250353 > 194.73999999999998 > 131.52829999999997 > 8 > 0 > 2.78e-01 g/l > 3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one > 0 $$$$