Mrv1652306242121123D 58 58 0 0 0 0 999 V2000 -0.3809 -2.5193 -1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 -1.4337 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 -0.9502 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -1.4329 -1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3825 -0.9771 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2616 -1.5465 -1.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 0.0313 -0.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0680 0.4694 -0.0441 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4745 0.2682 1.3844 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8673 0.6744 1.6604 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8617 -0.0806 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5310 -1.0157 0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2222 0.2537 1.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1855 1.8963 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1068 2.4588 -0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3493 2.6130 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -0.8818 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 -1.0910 -0.1020 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3826 -1.8598 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 0.2988 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 1.2671 -0.6661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 0.4278 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4878 1.6444 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8273 1.8002 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6114 0.7789 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0179 0.9506 0.4414 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6493 2.2197 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8018 -0.1311 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0225 -0.4236 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6463 -0.5776 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 -3.2508 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 -3.2036 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -2.1923 -2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -0.1437 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 -2.2168 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9529 0.4866 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6657 -0.1151 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7791 0.7713 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 -0.8360 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0437 0.4985 2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0443 1.7763 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7591 0.5363 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4098 3.5633 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 -0.0557 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -1.4809 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 -2.9100 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 -1.6841 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4364 -1.4630 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 2.4498 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2813 2.7546 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0468 3.0790 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6532 2.2330 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7730 2.2368 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5897 -1.0824 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8573 0.1539 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5115 -0.2533 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 -1.2548 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -1.5289 0.6438 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 2 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 30 22 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 6 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 13 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 1 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > NP0010598 > NP-MRD > [H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C(=O)C1=C([H])C([H])=C(C([H])=C1[H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C(=O)O[H] > InChI=1S/C22H28N2O6/c1-14(5-11-19(25)23-18(22(29)30)10-12-20(26)27)13-15(2)21(28)16-6-8-17(9-7-16)24(3)4/h5-9,11,13,15,18H,10,12H2,1-4H3,(H,23,25)(H,26,27)(H,29,30)/b11-5+,14-13+/t15-,18+/m1/s1 > MROXIWXRMZGHLJ-DFYRDPISSA-N > C22H28N2O6 > 416.474 > 416.19473663 > 7 > 58 > 45.90437102344656 > 1 > 3 > 0 > 1 > (2S)-2-[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamido]pentanedioic acid > 2.26 > 1.693900082667109 > -4.25 > 0 > 1 > -2 > 4.308021293831256 > 3.694926214224497 > 3.1308395649592375 > 124.01 > 114.7399 > 11 > 1 > 2.32e-02 g/l > (2S)-2-[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamido]pentanedioic acid > 0 > NP0010598 > JBIR-109 $$$$