9807507 -OEChem-05201910593D 57 60 0 1 0 0 0 0 0999 V2000 -0.2734 -1.9023 -2.0929 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8954 3.0119 -2.0410 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 1.2604 -0.7572 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0626 3.5504 3.2139 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 -0.1911 -0.7029 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 1.6722 -1.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 3.9563 -0.8172 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3866 2.5591 -1.6088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 3.6654 -3.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -2.0273 0.8148 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 -1.3212 0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 -2.0769 -0.5036 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -3.8207 0.5996 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9404 0.5880 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7675 -0.6112 0.6122 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8705 -1.9044 0.4689 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0799 -0.9483 1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 0.5175 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4682 -2.5389 1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 -1.6797 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2069 1.3944 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 0.6653 2.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 0.9564 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4893 2.4191 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 1.6898 3.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 -3.0673 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 -1.2116 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 -1.4875 -2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 2.5667 2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 -0.8324 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 -3.1798 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8024 -1.3015 -1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 0.0048 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1325 -0.9335 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 0.3728 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4709 -0.0963 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8336 0.2813 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -2.6669 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -0.0955 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 -1.2917 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1193 -3.4487 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 -2.8352 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 -1.8730 2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 0.0023 3.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 0.6248 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 1.6677 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 3.1010 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 1.8026 4.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -3.2245 2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 -1.4614 -3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -3.5272 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 -1.9695 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3929 0.3870 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8952 -1.3101 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7270 1.0272 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7266 4.8866 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 3.1827 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 21 1 0 0 0 0 4 29 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 23 1 0 0 0 0 7 56 1 0 0 0 0 8 57 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 11 20 2 0 0 0 0 11 27 1 0 0 0 0 12 31 2 0 0 0 0 13 26 2 0 0 0 0 13 31 1 0 0 0 0 14 37 3 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 29 2 0 0 0 0 24 47 1 0 0 0 0 25 29 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 50 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 51 1 0 0 0 0 32 34 1 0 0 0 0 32 52 1 0 0 0 0 33 35 2 0 0 0 0 33 53 1 0 0 0 0 34 36 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 37 1 0 0 0 0 M END > DB15204 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SYTNEMZCCLUTNX-NPMXOYFQSA-N/SDF?record_type=3d > C[C@@H](C1=NC(=CS1)C1=CC=C(C=C1)C#N)[C@@](CN1C=NC=N1)(OCOP(O)(O)=O)C1=CC=C(F)C=C1F > InChI=1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/t15-,23+/m0/s1 > SYTNEMZCCLUTNX-NPMXOYFQSA-N > C23H20F2N5O5PS > 547.47 > 547.089083262 > 8 > 57 > 50.77891622438587 > 1 > 2 > 0 > 0 > ({[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-yl]oxy}methoxy)phosphonic acid > 2.39 > 2.877924093824846 > -4.41 > 1 > 4 > -2 > 6.512589216871125 > 1.2631676415433695 > 2.369707574829034 > 143.38000000000002 > 140.66659999999996 > 10 > 0 > 2.14e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$