Mrv1652306242117493D 56 62 0 0 0 0 999 V2000 5.8043 -0.6325 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0832 -0.8538 0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 -0.4842 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 0.7801 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 1.8274 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 1.2834 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 2.3800 -1.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 0.4879 -0.0427 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9835 0.6495 1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 -0.9797 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 -1.8993 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 -3.3375 -0.9196 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4415 -3.6739 -2.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 -3.4785 -0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -2.4146 -1.1153 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9743 -1.8945 -0.2728 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6079 -0.6173 -0.7632 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1924 0.5532 0.0625 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5317 1.7551 -0.5696 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0672 2.9032 0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 3.9198 -0.3964 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8451 3.3045 -0.5454 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1052 1.9529 -0.1416 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.2162 0.9775 -0.7050 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1888 -0.1434 -0.8070 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9419 -0.1176 0.5703 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3540 -1.4239 0.9441 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.2994 -1.4174 2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 -1.4224 -0.8871 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 -1.4449 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 -2.6935 0.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 0.4394 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8632 -0.9717 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3885 -1.2234 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 2.6552 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5591 1.4193 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 2.2956 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -0.1817 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 -3.9367 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 -4.3311 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 -2.5932 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6596 -2.7295 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 -0.4991 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 -0.7677 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8885 0.8294 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 1.9024 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 4.7532 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 4.3063 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 3.7836 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 3.4142 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 1.3486 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 0.0956 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 0.5192 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 -2.4537 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1191 -0.6609 2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 -1.2588 1.6024 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 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 0 0 0 0 10 30 1 0 0 0 0 30 31 2 0 0 0 0 30 3 1 0 0 0 0 24 8 1 0 0 0 0 29 11 1 0 0 0 0 29 15 1 0 0 0 0 27 16 1 0 0 0 0 26 18 1 0 0 0 0 23 19 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 9 38 1 0 0 0 0 12 39 1 1 0 0 0 13 40 1 0 0 0 0 15 41 1 6 0 0 0 16 42 1 1 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 1 0 0 0 19 46 1 6 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 24 51 1 6 0 0 0 25 52 1 6 0 0 0 26 53 1 1 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > NP0003675 > NP-MRD > [H]O[C@]1([H])O[C@]2([H])N3C1=C1C(=O)C(OC([H])([H])[H])=C(C(=O)[C@@]1(O[H])[C@]1([H])N4C([H])([H])C([H])([H])O[C@]4([H])[C@@]4([H])C([H])([H])[C@]2([H])N(C([H])([H])[H])[C@@]4([H])[C@]31[H])C([H])([H])[H] > InChI=1S/C21H25N3O7/c1-7-15(29-3)14(25)10-12-20(27)31-19-9-6-8-11(22(9)2)13(24(12)19)16(21(10,28)17(7)26)23-4-5-30-18(8)23/h8-9,11,13,16,18-20,27-28H,4-6H2,1-3H3/t8-,9-,11+,13-,16+,18+,19-,20+,21-/m0/s1 > WPPGPABOHAFRPK-LMIBOXEZSA-N > C21H25N3O7 > 431.445 > 431.169250157 > 10 > 56 > 43.23191240480229 > 1 > 2 > 0 > 0 > (1S,3S,5R,12S,13R,18R,19S,21S,23R)-5,12-dihydroxy-9-methoxy-10,22-dimethyl-4,17-dioxa-2,14,22-triazaheptacyclo[11.10.0.0^{2,6}.0^{3,21}.0^{7,12}.0^{14,18}.0^{19,23}]tricosa-6,9-diene-8,11-dione > -0.47 > -0.44482523966666515 > -0.75 > 0 > 7 > 0 > 11.858707535010282 > 11.238144596944172 > 5.7494001116914 > 112.00999999999999 > 106.29979999999996 > 1 > 1 > 7.59e+01 g/l > (1S,3S,5R,12S,13R,18R,19S,21S,23R)-5,12-dihydroxy-9-methoxy-10,22-dimethyl-4,17-dioxa-2,14,22-triazaheptacyclo[11.10.0.0^{2,6}.0^{3,21}.0^{7,12}.0^{14,18}.0^{19,23}]tricosa-6,9-diene-8,11-dione > 0 > NP0003675 > Aclidinomycin B $$$$