Mrv1652306242107393D 61 64 0 0 0 0 999 V2000 -4.2044 1.7656 3.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 0.6821 2.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2596 0.4692 1.5464 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8095 -0.9238 1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0271 -1.1030 1.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8923 -2.0147 1.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 -1.7316 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5846 -2.7111 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2999 -2.4534 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 -1.2241 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -1.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 0.0019 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 0.0347 -0.8260 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6363 0.6401 -2.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1563 -1.3331 -0.7616 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5538 -1.3023 -1.2891 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3421 -0.1427 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5432 -0.2612 -0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6784 1.1856 -0.5238 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5544 2.0289 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3091 0.9335 0.1215 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8573 -0.2320 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5356 0.9649 -0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -0.5038 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 0.5533 0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6798 1.8383 0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8848 0.2637 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 -0.2906 -1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 -0.5506 -3.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0821 -0.2625 -3.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8122 0.2793 -2.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 0.5340 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1408 2.7034 2.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 1.8138 4.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3043 1.5079 3.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0395 1.2287 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1234 -2.9366 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9152 -3.6655 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 -3.2381 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2064 -1.9156 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 0.8873 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 0.3971 -2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 1.7334 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 0.2032 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5899 -2.0816 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2149 -1.6178 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 -1.3728 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0479 -2.2605 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5690 1.7437 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 1.7897 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3550 3.0914 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6053 1.8374 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 1.9120 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5285 0.4099 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 1.8374 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 2.4172 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 -0.5409 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 -0.9789 -3.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5827 -0.4504 -4.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8595 0.5048 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8226 0.9661 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 25 3 1 0 0 0 0 32 27 1 0 0 0 0 24 7 1 0 0 0 0 21 13 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 6 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 19 49 1 6 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 26 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > NP0010628 > NP-MRD > [H]OC1=C2C(N([H])C(=O)[C@@]([H])(OC([H])([H])[H])[C@]2(O[H])C2=C([H])C([H])=C([H])C([H])=C2[H])=C([H])C([H])=C1\C([H])=C(/[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])C1([H])[H] > InChI=1S/C26H29NO5/c1-16-15-25(2,14-12-20(16)28)13-11-17-9-10-19-21(22(17)29)26(31,18-7-5-4-6-8-18)23(32-3)24(30)27-19/h4-11,13,16,23,29,31H,12,14-15H2,1-3H3,(H,27,30)/b13-11+/t16-,23-,25-,26+/m1/s1 > QWVOGENNJWSIPL-KDWGAENASA-N > C26H29NO5 > 435.52 > 435.204573038 > 5 > 61 > 47.819832675860326 > 1 > 3 > 0 > 1 > (3S,4S)-6-[(E)-2-[(1R,3R)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,2,3,4-tetrahydroquinolin-2-one > 3.83 > 3.9643607813333337 > -4.98 > 0 > 4 > 0 > 10.81552557484714 > 9.30520866676157 > -4.139373309181116 > 95.86 > 124.5221 > 4 > 1 > 4.57e-03 g/l > (3S,4S)-6-[(E)-2-[(1R,3R)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one > 0 > NP0010628 > Aflaquinolone D $$$$