219090 -OEChem-10051720513D 63 66 0 1 0 0 0 0 0999 V2000 -6.1407 -1.9638 -0.7405 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 -3.2241 2.4465 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0393 -3.2104 -1.7656 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 -3.5064 -1.7863 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 -3.5138 0.1025 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9769 2.3420 0.5777 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0189 0.5672 1.8237 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0838 0.5867 -0.0722 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 3.7546 -0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3852 1.6324 -1.2636 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2006 0.9914 -0.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5655 -2.2175 -0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5989 -1.5186 -2.2331 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2260 -3.1626 -0.7306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 1.7514 0.5740 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.2594 -0.5208 0.5169 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1760 1.5137 0.7637 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5024 -0.5808 -0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 1.7899 0.9962 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2933 2.4499 -0.0986 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4553 3.1060 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 3.7041 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 1.2434 1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 0.4375 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 1.8173 -1.9264 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1286 0.7545 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 0.3543 2.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 -0.7164 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 0.8564 -1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 1.6260 -3.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 -0.8826 2.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -1.9533 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 1.3442 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 -0.5192 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 -2.0364 2.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0791 0.6726 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 0.4565 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 -1.4069 -0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 -0.9190 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 -2.8776 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9205 0.9781 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 2.4406 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 2.6018 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 3.0963 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4459 3.7659 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8655 4.7308 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 3.1419 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 0.3900 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1286 2.0053 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 2.8525 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 1.2461 2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 -0.6776 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 0.6556 -3.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 1.7125 -3.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 2.3827 -3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 -1.2950 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 -0.9476 3.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 -2.8511 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 2.4168 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 -0.8998 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2525 -1.6111 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0789 -3.0207 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9470 -2.2034 -2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 2 0 0 0 0 1 18 1 0 0 0 0 2 35 1 0 0 0 0 3 40 1 0 0 0 0 4 40 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 41 1 0 0 0 0 8 41 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 10 20 1 0 0 0 0 10 25 1 0 0 0 0 11 36 2 0 0 0 0 12 62 1 0 0 0 0 13 63 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 16 56 1 0 0 0 0 17 26 2 0 0 0 0 17 36 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 50 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 28 32 2 0 0 0 0 28 52 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 35 2 0 0 0 0 31 57 1 0 0 0 0 32 35 1 0 0 0 0 32 58 1 0 0 0 0 33 37 1 0 0 0 0 33 59 1 0 0 0 0 34 38 2 0 0 0 0 34 60 1 0 0 0 0 37 39 2 0 0 0 0 37 41 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 61 1 0 0 0 0 M END > DB06717 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BARDROPHSZEBKC-OITMNORJSA-N/SDF?record_type=3d > C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F > InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1 > BARDROPHSZEBKC-OITMNORJSA-N > C23H22F7N4O6P > 614.4066 > 614.116518403 > 9 > 63 > -1.99080729647566 > 49.921103919661995 > 1 > 3 > 0 > 0 > (3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid > 2.89 > 2.4650714059338186 > -4.99 > 1 > -2 > 4 > -2 > 3.0491480624728773 > 1.0519781263121721 > 4.002562992726108 > 123.92999999999999 > 138.63040000000004 > 9 > 0 > 6.32e-03 g/l > biotin > 0 $$$$