448013 -OEChem-10051720073D 76 78 0 1 0 0 0 0 0999 V2000 7.4162 0.7296 -1.0131 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 -4.8725 -0.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -0.9158 0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 0.2996 -1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 2.8484 2.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 2.5877 1.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 0.3190 2.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2557 1.4232 0.2253 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -4.0529 0.0543 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6350 -3.9589 0.1932 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7215 -3.1283 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 -2.9694 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -4.8832 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -2.3763 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5206 -1.3306 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 -1.7364 0.3792 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3864 -0.4262 0.2397 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9944 0.7941 -0.5078 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9625 1.8369 -1.0178 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6676 2.9049 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9529 -0.9608 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5176 -1.2435 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 2.4313 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 2.2641 0.9341 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8673 0.7462 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 2.9948 -1.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 0.0503 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 4.4414 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 2.5669 -1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 -0.4760 -1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0873 -0.6681 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 0.0694 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2856 -0.4993 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3763 1.8841 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7826 3.3064 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 -4.3803 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 -3.7094 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 -2.4103 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -2.6818 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -3.4863 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -5.3302 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -5.7067 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -4.2794 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 -1.8915 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4233 -3.0869 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 -0.7173 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1503 -1.8455 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 -2.0489 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 -0.0510 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 1.2997 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 1.3392 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 -2.0097 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1682 -0.5987 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1363 -1.7410 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3236 2.5070 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 0.3299 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 0.4699 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3637 3.5071 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 3.7419 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2157 2.6387 -2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 4.8431 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2714 4.9115 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0789 4.7667 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 1.4895 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 3.0294 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 2.9359 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 0.0086 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 0.2641 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 -1.3089 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1437 0.0140 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 -1.0288 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 2.6791 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 -1.5338 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7220 3.4397 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 3.6924 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.9168 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 70 1 0 0 0 0 5 24 1 0 0 0 0 5 72 1 0 0 0 0 6 23 2 0 0 0 0 7 27 2 0 0 0 0 8 32 1 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 2 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 32 1 0 0 0 0 31 71 1 0 0 0 0 32 33 2 0 0 0 0 33 73 1 0 0 0 0 34 35 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 M END > DB03010 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QXRSDHAAWVKZLJ-PVYNADRNSA-N/SDF?record_type=3d > [H]\C(=C(\C)[C@]1([H])C[C@]2([H])O[C@]2(C)CCC[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(=O)C(C)(C)[C@@]([H])(O)CC(=O)O1)C1=CSC(C)=N1 > InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 > QXRSDHAAWVKZLJ-PVYNADRNSA-N > C27H41NO6S > 507.683 > 507.265458739 > 6 > 76 > 5.314897994240467e-05 > 56.109865282704675 > 1 > 2 > 0 > 0 > (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione > 3.70 > 4.122733758333332 > -5.17 > 0 > 0 > 3 > 0 > 14.728657526386598 > 14.089751000075088 > 2.7263326959835403 > 109.25000000000001 > 134.75999999999996 > 2 > 0 > 3.42e-03 g/l > tetrahydrofolic acid > 0 $$$$