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-2.5336 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 -3.9309 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 -0.8999 -3.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4665 0.8375 2.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 0.1803 -4.3367 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0953 1.5331 -3.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 1.7262 -2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 0.6798 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 1.8130 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 3.0988 0.8522 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2737 0.5397 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 3.2520 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0694 4.2707 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 -0.7219 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 1.6691 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1968 -0.8693 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9952 4.5344 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4527 1.5411 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0235 0.2790 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3965 0.1315 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7673 -2.1314 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9465 -1.1302 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1334 -2.2595 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3132 1.3178 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7497 -2.6070 1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8338 -0.5465 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 -2.5351 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5163 -0.5787 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -2.3391 -2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 -0.3457 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 -2.0711 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0564 0.2553 3.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0469 -1.4939 3.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 -1.8315 -2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 -0.1163 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2952 -1.0833 3.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 -1.4860 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3889 -1.5003 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7270 -3.4910 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0792 -2.7677 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 -3.8158 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 -4.7393 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0902 -4.2701 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 -1.8987 -3.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9143 -0.8274 -3.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1648 1.4003 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5620 0.7979 2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1547 1.4044 3.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 0.2897 -5.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 1.7602 -3.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 2.3118 -4.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 1.6476 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 -0.0820 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4523 3.0772 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 0.4255 -5.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 2.3920 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 3.2299 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 4.0914 2.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 5.1998 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 4.4298 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1817 -1.6005 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 2.6587 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 5.4220 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 4.5340 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 4.6210 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 2.4575 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 -3.0272 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -3.2706 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1598 1.1406 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8398 2.2263 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4283 2.3100 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6188 -3.2364 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3049 -3.0502 2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8273 -2.5384 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 28 1 0 0 0 0 2 24 1 0 0 0 0 2 74 1 0 0 0 0 3 26 2 0 0 0 0 4 28 2 0 0 0 0 5 41 1 0 0 0 0 5 44 1 0 0 0 0 6 43 1 0 0 0 0 6 90 1 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 47 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 48 1 0 0 0 0 12 15 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 17 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 55 1 0 0 0 0 17 22 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 19 20 2 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 24 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 25 1 0 0 0 0 24 68 1 0 0 0 0 25 26 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 27 30 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 73 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 36 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 35 1 0 0 0 0 33 80 1 0 0 0 0 34 37 2 0 0 0 0 34 81 1 0 0 0 0 35 38 2 0 0 0 0 35 40 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 38 1 0 0 0 0 37 85 1 0 0 0 0 38 39 1 0 0 0 0 39 41 2 0 0 0 0 39 43 1 0 0 0 0 40 42 2 0 0 0 0 40 86 1 0 0 0 0 41 42 1 0 0 0 0 42 87 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 M END > DB03932 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WPVRNXUYVXQXPY-YFAYRSKXSA-N/SDF?record_type=3d > [H][C@](C)(CC)C(=O)O[C@@]1([H])C[C@@]([H])(C)C=C2C=C[C@]([H])(C)[C@]([H])(CC[C@@]3([H])C[C@@]([H])(O)CC(=O)N3CC3=CC4=C(C=C3)C(CO)=C(OC)C=C4)[C@@]12[H] > InChI=1S/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3/t22-,23-,24-,28-,29+,30-,34-,36-/m0/s1 > WPVRNXUYVXQXPY-YFAYRSKXSA-N > C37H49NO6 > 603.7881 > 603.355988305 > 5 > 93 > -2.6726568039699504e-08 > 68.05190759967209 > 0 > 2 > 0 > 0 > (1S,3R,7S,8S,8aR)-8-{2-[(2S,4R)-4-hydroxy-1-{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl}-6-oxopiperidin-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate > 5.51 > 5.185631216999999 > -5.60 > 1 > 0 > 5 > 0 > 15.228075967256425 > 14.616740028707483 > -1.4917497846221552 > 96.30000000000001 > 174.37080000000006 > 11 > 0 > 1.52e-03 g/l > tetrahydrofolic acid > 0 $$$$