5280710 -OEChem-02062316073D 57 57 0 1 0 0 0 0 0999 V2000 2.6642 4.3598 0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 4.1088 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 -0.3371 -1.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4925 -3.2749 -0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1169 -3.4937 1.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2638 2.4144 -0.2861 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1785 2.5188 0.2326 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5719 3.9716 -0.0663 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0731 1.3268 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 4.7847 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 3.8042 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 0.9957 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 1.5243 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 -0.0734 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4574 -0.4494 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 0.6148 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 -1.5325 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6922 -0.3457 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 -1.3343 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5548 -1.9053 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 -2.2180 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 -3.2296 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0534 -4.1179 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3836 -2.9669 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7694 -5.1453 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 2.2910 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 2.3749 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 4.1091 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 1.6325 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4741 0.4122 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 5.0873 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 5.6621 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 1.8891 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0757 0.6373 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 1.5683 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 0.2815 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 -0.9755 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8275 5.3046 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 -0.7842 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0678 0.4536 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 0.5471 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6244 -1.1890 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7042 -2.4286 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 -1.9582 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 -0.7712 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2507 -2.2894 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1835 -1.0196 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1188 -1.5886 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 -2.7554 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7187 -2.6973 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 -3.8535 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 -4.6389 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7965 -3.5002 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4236 -5.7686 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3853 -4.6570 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0531 -5.8011 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0369 -3.9614 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 11 2 0 0 0 0 3 18 2 0 0 0 0 4 24 1 0 0 0 0 4 57 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 M END > DBMET03612 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VXPBDCBTMSKCKZ-XQHNHVHJSA-N/SDF?record_type=3d > CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O > InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1 > VXPBDCBTMSKCKZ-XQHNHVHJSA-N > C20H32O5 > 352.471 > 352.22497413 > 5 > 57 > -0.9977496540926116 > 40.91464598259704 > 1 > 2 > 0 > 1 > 7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]heptanoic acid > 3.37 > 3.998530281666667 > -3.84 > 0 > -1 > 1 > -1 > 14.688622739740772 > 4.35323163352441 > -2.934992243688024 > 91.66999999999999 > 97.42109999999998 > 13 > 1 > 5.07e-02 g/l > 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile > 0 $$$$