Mrv1652307012117473D 76 78 0 0 0 0 999 V2000 -1.0351 1.1248 2.9611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 0.9521 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 0.3160 1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 -0.0522 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0454 -0.6751 1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9730 -1.0073 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9945 -1.3748 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8613 -1.1743 -1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9600 -1.5323 -2.5185 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1858 -1.8431 -1.7353 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4638 -1.6476 -2.5446 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5334 -0.1312 -2.8463 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4246 0.1354 -3.8197 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1034 -0.2517 -3.3382 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1662 1.4098 0.6574 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 2.0956 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0545 2.2375 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 2.9617 1.0884 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2994 4.2541 1.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 2.1023 1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 1.7220 2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7613 0.8855 3.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 0.3341 4.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -0.4335 3.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5070 -1.1648 4.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2861 -1.7599 2.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4223 -2.1685 3.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7965 -1.8221 1.6697 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2026 -2.1260 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4609 -2.4216 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5645 -2.4442 0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5131 -2.6929 -1.4691 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2509 -2.0541 -2.0148 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3625 -2.2200 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0936 -2.4091 -0.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 2.9940 -0.3957 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5948 4.0690 -0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 3.0719 -1.3746 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2827 2.6907 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 2.9819 -1.6766 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 0.0216 2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 0.1065 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2226 -1.0789 2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8989 -0.6171 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8748 -1.8938 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9453 -0.7362 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5936 -2.3458 -3.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3455 -1.1444 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1583 -2.8672 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3112 -1.8791 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4210 -2.1735 -3.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5218 0.1227 -3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2747 0.4259 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3698 1.2510 -4.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6315 -0.3946 -4.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4260 -0.4798 -4.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5585 0.5550 -2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7009 1.2340 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 1.8111 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 4.9460 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 1.7767 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9513 2.0488 3.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2941 0.6683 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 0.5479 5.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 -0.3191 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7326 -1.2889 5.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6641 -1.6421 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8709 -1.5001 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4018 -2.2249 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4828 -3.7625 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3905 -0.9855 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7983 -2.6137 -2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 2.0289 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 3.6546 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 2.2143 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 3.9930 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 6 7 1 0 0 0 0 7 8 2 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 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 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 2 0 0 0 0 26 28 1 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 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 18 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 14 9 1 0 0 0 0 39 16 1 0 0 0 0 34 29 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 6 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 17 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 28 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 36 73 1 6 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 M END > NP0003712 > NP-MRD > [H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]2(O[H])C([H])=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(\[H])\C(\[H])=C(/[H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C(=O)C([H])([H])[C@@]2([H])O[H])C(=O)C([H])([H])C1([H])[H] > InChI=1S/C31H36N2O7/c34-24-17-18-25(35)30(24)33-29(39)16-10-3-4-11-19-31(40)21-23(26(36)20-27(31)37)32-28(38)15-9-2-1-6-12-22-13-7-5-8-14-22/h1-4,6,9-12,15-16,19,21-22,27,34,37,40H,5,7-8,13-14,17-18,20H2,(H,32,38)(H,33,39)/b2-1-,4-3+,12-6+,15-9+,16-10+,19-11+/t27-,31+/m1/s1 > WGUBGLKEDHADPC-ADTJGLPNSA-N > C31H36N2O7 > 548.636 > 548.252251507 > 7 > 76 > 61.88932813116739 > 1 > 5 > 0 > 0 > (2E,4E,6E)-7-[(1S,6R)-3-[(2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienamido]-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienamide > 4.32 > 2.0347824679999995 > -5.45 > 1 > 3 > 0 > 12.641113725357492 > 9.044315603462 > -3.287310630893242 > 153.03 > 161.45730000000003 > 10 > 0 > 1.94e-03 g/l > (2E,4E,6E)-7-[(1S,6R)-3-[(2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienamido]-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienamide > 0 > NP0003712 > Asukamycin A-II $$$$