446157 -OEChem-10051719293D 61 62 0 1 0 0 0 0 0999 V2000 -4.4655 -2.2422 -1.0501 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 -3.1721 1.7821 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 4.0649 0.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 1.6068 -2.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 -3.2480 -0.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 -2.6407 -1.4225 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 -2.2287 -0.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 -1.3940 -2.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 1.0410 0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4021 -1.0570 0.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0758 -0.9764 0.5886 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 3.2135 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 1.7346 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 2.1332 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 1.1517 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 3.0452 -0.2374 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8088 1.0188 -0.9381 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9633 -0.2208 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 1.9522 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 2.2330 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2057 3.8572 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 3.5939 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 0.0918 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 -0.2909 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 -0.9864 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6831 -0.3990 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 -1.9720 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -0.7391 2.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 -1.2300 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 -1.2899 -2.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 -2.7103 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -1.4775 2.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -2.4630 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 3.7115 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4483 1.7002 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 2.7633 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 3.5528 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 0.4138 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 2.3325 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 1.8323 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 3.6331 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 4.9460 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 3.4886 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 4.6821 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1219 3.1812 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 3.2123 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 -0.1308 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 0.5634 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 4.6310 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 0.8853 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4945 -1.1321 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9423 0.4010 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5933 0.0198 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -2.1757 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 0.0099 2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 -1.9348 -3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1441 -0.9667 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 -0.4365 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -3.4759 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 -1.2878 3.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4965 -3.0824 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 1 30 1 0 0 0 0 2 33 1 0 0 0 0 3 16 1 0 0 0 0 3 49 1 0 0 0 0 4 17 1 0 0 0 0 4 50 1 0 0 0 0 7 29 1 0 0 0 0 7 61 1 0 0 0 0 8 29 2 0 0 0 0 9 13 2 0 0 0 0 9 24 1 0 0 0 0 10 24 1 0 0 0 0 10 26 1 0 0 0 0 11 18 1 0 0 0 0 11 24 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 29 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 31 1 0 0 0 0 27 54 1 0 0 0 0 28 32 2 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 M END > DB01098 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BPRHUIZQVSMCRT-VEUZHWNKSA-N/SDF?record_type=3d > CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O > InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1 > BPRHUIZQVSMCRT-VEUZHWNKSA-N > C22H28FN3O6S > 481.538 > 481.168284538 > 8 > 61 > -0.9990009488003396 > 48.54601897888331 > 1 > 3 > 0 > 0 > (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid > 1.47 > 1.9229604620000003 > -3.74 > 0 > -1 > 2 > -1 > 14.648204462309941 > 4.0000339981567 > -1.6184133044472442 > 140.92000000000002 > 121.43829999999997 > 9 > 1 > 8.86e-02 g/l > tetrahydrofolic acid > 0 $$$$