5288394 -OEChem-12141915403D 76 81 0 1 0 0 0 0 0999 V2000 7.9235 -0.0353 1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7425 1.9561 -0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4885 -2.8294 0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4507 -2.3609 -0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5180 1.8959 1.5408 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 0.5004 -0.9875 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.0669 -0.2829 0.7620 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9999 1.1212 0.1361 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0612 1.1154 1.2744 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6608 1.6898 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9159 -0.3549 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9006 2.3945 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5236 1.7953 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0816 -0.9365 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5869 1.7977 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5589 2.7366 -0.0063 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9214 -1.1421 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 2.4971 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 -0.6684 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3402 -2.2890 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 0.6387 -1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1613 -2.5242 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3639 -3.0884 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 0.2886 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 0.4073 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 0.0452 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2621 0.1901 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6585 -4.2409 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 -0.2033 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7084 -0.0270 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7140 -0.4548 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7813 -1.2438 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8167 0.8640 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0936 -0.6567 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1149 0.6178 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1820 -1.1847 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2256 1.4316 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3189 -0.3779 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3404 0.9177 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5877 0.9704 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 1.1031 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 2.7020 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6773 2.2797 2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 3.2248 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9577 1.6724 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 2.3235 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 2.3917 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8641 3.7889 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 2.9136 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9782 -1.4544 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 1.6671 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 -0.0208 -2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 -3.1880 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4622 -4.1627 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 0.9416 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 -0.7360 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1678 2.2220 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 1.4327 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 -0.2545 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6523 -0.9862 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 0.6937 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 1.2274 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4082 -0.4408 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 -4.7958 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6805 -4.5330 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6339 -4.4962 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1123 0.4108 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 -1.2479 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8626 -0.6161 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8801 1.0220 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 -1.5110 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5704 0.1394 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1660 -2.1805 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2427 2.4273 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2002 -0.7524 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2380 1.5235 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 2 57 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 32 2 0 0 0 0 5 33 2 0 0 0 0 6 15 1 0 0 0 0 6 19 2 0 0 0 0 6 21 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 40 1 0 0 0 0 10 15 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 18 2 0 0 0 0 13 45 1 0 0 0 0 14 20 2 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 29 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 31 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 36 38 1 0 0 0 0 36 73 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 39 2 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 M CHG 1 6 1 M END > DB02673 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VLGAHTYYCHWLNI-BHRZLAGCSA-N/SDF?record_type=3d > COC1=CC=C2C=[N+](CCCCCCCCN3C(=O)C4=C(C=CC=C4)C3=O)CC[C@@]34C=C[C@H](O)C[C@@H]3OC1=C24 > InChI=1S/C32H37N2O5/c1-38-26-13-12-22-21-33(19-16-32-15-14-23(35)20-27(32)39-29(26)28(22)32)17-8-4-2-3-5-9-18-34-30(36)24-10-6-7-11-25(24)31(34)37/h6-7,10-15,21,23,27,35H,2-5,8-9,16-20H2,1H3/q+1/t23-,27-,32-/m0/s1 > VLGAHTYYCHWLNI-BHRZLAGCSA-N > C32H37N2O5 > 529.6466 > 529.270247304 > 5 > 76 > 0.9999999846563374 > 60.36490537558042 > 1 > 1 > 1 > 0 > (1S,12S,14R)-4-[8-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)octyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-4,6,8,10(17),15-pentaen-4-ium > 1.37 > 0.7551909491949215 > -6.76 > 1 > 1 > 6 > 1 > 14.810297607827332 > -2.881775826336325 > 79.08 > 163.5681 > 10 > 0 > 9.86e-05 g/l > 2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate > 0 $$$$