6436219 -OEChem-02092019273D 56 58 0 1 0 0 0 0 0999 V2000 -5.5516 -0.7248 -0.1758 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 0.0258 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -0.8631 1.4131 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -2.1451 0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4867 1.2469 1.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0563 -2.6423 -1.3195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 0.0209 1.2191 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5842 -1.0729 0.2026 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0971 0.2083 -1.1784 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1121 -2.3867 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -2.2683 -1.0575 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3488 -1.0313 -1.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -1.1721 0.5473 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0539 1.4588 -2.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 -1.3623 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 2.7576 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 3.1293 -0.1510 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8569 0.3563 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 4.4225 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 3.3191 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 -2.3190 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 2.6639 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3172 -2.0370 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 1.5616 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 0.3286 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -0.8453 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -0.6297 2.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 0.3563 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 -2.6740 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -3.1917 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 -3.1772 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -1.1901 -2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 -0.8766 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2254 -1.9924 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 1.3411 -2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 1.5574 -2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 -0.7712 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0138 -2.4106 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 3.5744 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 2.6806 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 0.4935 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 -1.2191 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 2.3476 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 5.2632 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 4.3025 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 4.6919 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 4.0944 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 2.9701 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 -2.8437 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 1.9477 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 1.2738 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 0.5881 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 0.0532 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 -1.5495 3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 0.1140 3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 -0.2806 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 42 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 5 18 2 0 0 0 0 6 21 2 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > DB08080 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NSHPHXHGRHSMIK-JRIKCGFMSA-N/SDF?record_type=3d > [H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/CC\C(C)=C/C(=O)O2)O1 > InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1 > NSHPHXHGRHSMIK-JRIKCGFMSA-N > C20H29NO5S > 395.513 > 395.176643733 > 4 > 56 > -4.4236079486479635e-05 > 42.079449525440666 > 1 > 2 > 0 > 1 > (4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one > 1.98 > 3.786867211333333 > -3.74 > 0 > 0 > 3 > 0 > 13.529527903809345 > 11.357241682423645 > -4.366840692446225 > 84.86 > 105.64249999999997 > 1 > 1 > 7.13e-02 g/l > 4-[(1E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol > 0 $$$$