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0 0 0 0 -0.1518 -0.3630 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6673 2.2839 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 1.6500 3.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8333 -1.6037 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5699 -1.2047 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3262 1.7128 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 0.5158 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6827 -1.6607 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8209 -0.3435 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 0.2575 3.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2220 2.0884 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 1.0683 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9166 2.4887 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 -2.5366 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 -0.1626 3.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 -1.4223 2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 -1.5474 3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 -2.1636 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9301 -3.3479 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2274 -3.4491 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7316 -0.0539 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0282 -2.2598 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3061 0.7827 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8251 -2.0651 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8467 -0.6943 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2479 -2.6285 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1533 -3.5368 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9958 -2.7385 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7701 -2.5987 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4404 1.3011 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 0.6483 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9717 -3.0703 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 -2.3751 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 -3.2798 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3313 -0.0340 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1784 -0.8447 3.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7205 -1.6420 2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8801 2.6593 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7724 3.6187 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4459 3.6481 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 -1.2845 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6280 -1.0646 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 0.5524 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2314 2.4309 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 1.1586 3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4340 1.2149 4.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 2.7211 3.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 30 1 0 0 0 0 5 82 1 0 0 0 0 6 33 2 0 0 0 0 7 34 2 0 0 0 0 8 39 1 0 0 0 0 8 84 1 0 0 0 0 9 42 2 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 34 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 2 0 0 0 0 24 61 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 68 1 0 0 0 0 31 38 1 0 0 0 0 31 69 1 0 0 0 0 32 40 1 0 0 0 0 32 42 1 0 0 0 0 32 70 1 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 35 39 2 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 41 2 0 0 0 0 37 71 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 41 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 M END > DB04785 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KVTPRMVXYZKLIG-NCAOFHFGSA-N/SDF?record_type=3d > [H][C@@]1([C@H](C)C(=O)NC)N([C@@H]2CC[C@H](O)[C@H](C)O2)C(=O)\C(=C(\O)/C=C/C(/C)=C/[C@@H](C)[C@@]2([H])O[C@@]3(C)O[C@H](C=C[C@@]33CO3)[C@@H]2C)C1=O > InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23-,24+,26+,28-,31-,32-/m1/s1 > KVTPRMVXYZKLIG-NCAOFHFGSA-N > C32H44N2O9 > 600.6998 > 600.304681016 > 9 > 87 > 63.95997958428283 > 1 > 3 > 0 > 0 > (2S)-2-[(2S,4E)-4-[(2E,4E,6R)-6-[(1R,2R,5R,6S,7R)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-1-hydroxy-4-methylhepta-2,4-dien-1-ylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide > 1.78 > 2.0850190889999984 > -4.19 > 1 > 5 > -1 > 13.731810667733031 > 5.292900472993594 > -0.4806662885446976 > 147.16 > 160.28730000000002 > 7 > 0 > 3.86e-02 g/l > L-thiocitrulline > 0 $$$$