6918835 -OEChem-02102013163D 73 74 0 1 0 0 0 0 0999 V2000 -4.9099 2.0016 0.8999 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 0.8589 -2.9818 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 1.5651 2.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 2.0728 1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 -1.2663 -1.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 -2.0669 -3.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 2.0082 -1.1387 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 1.6190 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 1.6684 0.7902 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7287 0.7396 -1.6901 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7325 1.7763 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 1.4411 2.2537 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1363 0.0820 2.8841 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7159 3.0439 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 1.0217 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -0.7463 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 2.9430 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 0.0167 4.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 -1.1244 2.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -1.4471 -2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 -2.2178 1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 -1.8596 -1.9147 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7692 -3.4827 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -3.3250 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7318 -3.6346 1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 -3.5381 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9758 -1.0051 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 -3.9627 2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2967 -1.4771 -2.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 0.0885 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9973 0.9449 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7271 0.7638 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3258 2.6447 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9674 3.8537 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 0.8103 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 1.1215 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 2.2410 2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 0.0152 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 3.0357 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7987 3.4827 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 3.7212 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4617 1.6934 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 0.0721 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4477 0.8484 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 -0.8978 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 -1.2640 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 2.9213 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 3.8314 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8323 3.0729 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 -0.9070 4.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 0.8570 4.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 0.0506 4.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 -1.0889 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 0.4302 -2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 2.5124 2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -2.2192 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -1.8351 -3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -4.3363 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 -3.5540 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -3.8551 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 -3.8305 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5133 -3.6774 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5231 -4.0935 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -4.8964 2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -3.1696 3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 -2.3954 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1020 -0.7442 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2055 -1.6769 -3.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 0.3944 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6406 0.0009 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0274 3.6757 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4872 4.1414 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 4.6998 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 10 1 0 0 0 0 2 54 1 0 0 0 0 3 12 1 0 0 0 0 3 55 1 0 0 0 0 4 11 2 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 20 2 0 0 0 0 7 31 1 0 0 0 0 7 33 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 16 1 0 0 0 0 10 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 2 0 0 0 0 19 53 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 31 1 0 0 0 0 30 69 1 0 0 0 0 31 32 2 0 0 0 0 32 70 1 0 0 0 0 33 34 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 M END > DB05903 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XAYAKDZVINDZGB-BMVMHAJPSA-N/SDF?record_type=3d > C[C@H]1\C=C\C\C(C)=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C1=CSC(C)=N1 > InChI=1S/C27H39NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h8,10-11,13,15,17,19,22-23,25,29,31H,9,12,14H2,1-7H3/b10-8+,16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 > XAYAKDZVINDZGB-BMVMHAJPSA-N > C27H39NO5S > 489.67 > 489.254894534 > 5 > 73 > 5.313912865732921e-05 > 54.40702745089051 > 1 > 2 > 0 > 0 > (4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione > 4.31 > 4.734387615999999 > -5.28 > 0 > 0 > 2 > 0 > 14.692003965849946 > 14.067904911321941 > 2.7263000317922517 > 96.72000000000001 > 137.1597 > 2 > 1 > 2.56e-03 g/l > 9-hydroxyminocycline > 0 $$$$