131769835 -OEChem-03092315323D 71 73 0 1 0 0 0 0 0999 V2000 -7.2810 0.9344 -1.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -0.0070 0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -0.3772 -3.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 -1.1857 -0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6936 0.9855 -0.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2809 -1.7637 -0.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7289 3.4807 0.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2326 2.1844 1.9928 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 -1.6664 1.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2616 0.2666 -0.3513 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9748 1.6160 -0.5648 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0795 -1.0387 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4605 1.6798 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4686 -0.8304 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1943 0.3937 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3261 2.9241 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0240 0.2740 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3072 -1.5123 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3254 -2.1561 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8064 -0.0798 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 -0.0874 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 0.3436 2.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 -0.4542 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -0.4975 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9424 -0.1877 -2.0686 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3276 1.0665 -1.2787 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9425 -1.4383 -1.1819 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4336 1.1647 -0.0441 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1145 -1.2046 0.0874 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0521 -0.8854 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -0.9511 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8453 2.2984 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4956 -1.3467 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8754 -1.4341 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 -0.5083 2.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6333 1.9216 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9034 2.4993 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0947 -1.7190 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3559 -0.7183 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2073 0.4359 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3142 0.3193 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2365 2.8962 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5659 3.1917 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6922 3.7229 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1526 0.5933 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3728 -1.8485 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0028 -2.3583 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7053 -0.7148 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3852 -2.4233 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0853 -1.8437 -2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9326 -3.0664 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7151 -0.3934 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0231 1.3660 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3085 -0.3184 2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 0.3501 2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3371 -0.7610 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -0.2194 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9324 -0.0506 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2388 1.9573 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5524 -2.2861 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3833 1.3216 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 -2.0328 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -1.1783 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7883 0.4327 -3.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2296 0.8646 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 -2.5835 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -1.6244 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 -0.2486 2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 -1.2825 3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 0.4153 2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9943 4.2383 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 25 1 0 0 0 0 3 64 1 0 0 0 0 4 29 1 0 0 0 0 4 34 1 0 0 0 0 5 26 1 0 0 0 0 5 65 1 0 0 0 0 6 27 1 0 0 0 0 6 66 1 0 0 0 0 7 32 1 0 0 0 0 7 71 1 0 0 0 0 8 32 2 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 30 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 29 1 0 0 0 0 27 60 1 0 0 0 0 28 32 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 35 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 M END > DBMET03637 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BZPOQLONXBJGAZ-XSHYMXFSSA-N/SDF?record_type=3d > C\C(\C=C\[C@]12O[C@]1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O > InChI=1S/C26H36O9/c1-15(10-13-26-24(3,4)11-7-12-25(26,5)35-26)8-6-9-16(2)14-17(27)33-23-20(30)18(28)19(29)21(34-23)22(31)32/h6,8-10,13-14,18-21,23,28-30H,7,11-12H2,1-5H3,(H,31,32)/b9-6+,13-10+,15-8+,16-14+/t18-,19+,20-,21-,23-,25-,26-/m1/s1 > BZPOQLONXBJGAZ-XSHYMXFSSA-N > C26H36O9 > 492.565 > 492.235932739 > 8 > 71 > -0.999761902536035 > 52.81665384522337 > 1 > 4 > 0 > 0 > (2R,3S,4R,5R,6S)-6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-[(1R,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 2.826110027333333 > 1 > -1 > 3 > -1 > 12.212250468844255 > 3.3892099259499915 > -3.686906337100067 > 146.05 > 128.82109999999997 > 8 > 1 > 4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide > 0 $$$$