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-0.2263 1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 1.7665 -0.3941 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2435 -0.5059 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1486 0.6239 -0.0252 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3715 -0.2228 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -1.9457 2.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 2.1164 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0864 2.2461 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 1.5962 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8384 -0.5849 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 0.2714 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0585 0.0606 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2615 1.3767 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -3.0319 2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6881 -2.5222 3.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7596 3.9601 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2837 -0.5458 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 2.5911 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 -1.9149 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6213 1.5664 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3766 -1.8611 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1645 -2.5327 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0887 2.6923 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8437 3.4132 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0904 3.6157 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8452 4.3365 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9687 4.4378 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0596 -2.8489 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1578 -4.6959 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -4.1137 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 0.3987 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2629 -2.0087 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 -3.1119 -3.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1926 -4.5257 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 -0.0093 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 1.9693 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 0.4136 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 -1.2796 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 -0.1315 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 -1.1869 3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 2.6725 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 2.3968 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 -1.2401 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3428 3.2784 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8726 2.2105 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7980 1.4802 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9225 2.0163 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8984 -0.4397 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 -3.3232 2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -1.7559 3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -2.9483 4.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 -3.8329 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 -3.4871 3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5112 -2.6276 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2318 -3.9149 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 4.4689 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 4.2929 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 4.3141 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -2.4967 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2165 2.4170 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2313 0.2545 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3315 -2.3475 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1899 -3.5651 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1708 2.1281 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 3.3421 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9557 3.7087 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7502 4.9770 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7464 5.1600 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 67 1 0 0 0 0 3 17 1 0 0 0 0 3 74 1 0 0 0 0 4 20 2 0 0 0 0 5 22 2 0 0 0 0 6 30 2 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 22 1 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 62 1 0 0 0 0 11 36 1 0 0 0 0 11 39 1 0 0 0 0 11 80 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 47 1 0 0 0 0 14 20 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 22 1 0 0 0 0 16 28 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 19 29 1 0 0 0 0 19 54 1 0 0 0 0 21 27 1 0 0 0 0 21 55 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 30 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 33 1 0 0 0 0 25 34 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 37 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 29 38 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 39 2 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 40 2 0 0 0 0 37 42 2 0 0 0 0 37 43 1 0 0 0 0 38 41 2 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 40 41 1 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 42 44 1 0 0 0 0 42 83 1 0 0 0 0 43 45 2 0 0 0 0 43 84 1 0 0 0 0 44 46 2 0 0 0 0 44 85 1 0 0 0 0 45 46 1 0 0 0 0 45 86 1 0 0 0 0 46 87 1 0 0 0 0 M END > DBMET02090 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QORNDGVFMWOSBU-IWYULNNPSA-N/SDF?record_type=3d > [H][C@@]12CCC(O)N1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@@](O[C@@]21O)(N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1)C(C)C > InChI=1S/C35H41N5O6/c1-19(2)34(37-31(42)22-15-24-23-10-7-11-25-30(23)21(17-36-25)16-26(24)38(3)18-22)33(44)40-27(14-20-8-5-4-6-9-20)32(43)39-28(12-13-29(39)41)35(40,45)46-34/h4-11,17,19,22,24,26-29,36,41,45H,12-16,18H2,1-3H3,(H,37,42)/t22-,24-,26-,27+,28+,29?,34-,35+/m1/s1 > QORNDGVFMWOSBU-IWYULNNPSA-N > C35H41N5O6 > 627.742 > 627.30568406 > 8 > 87 > 68.62402982121127 > 1 > 4 > 0 > 0 > (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2,10-dihydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboximidic acid > 2.51 > 1.5620383351421747 > -3.71 > 0 > 8 > 1 > 9.745956461730751 > 4.7004494432821655 > 8.679281665038678 > 141.93 > 169.94200000000006 > 5 > 0 > 1.24e-01 g/l > (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2,10-dihydroxy-4-isopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboximidic acid > 0 $$$$