20055090 -OEChem-10051719363D 68 73 0 1 0 0 0 0 0999 V2000 -0.9978 -1.3662 1.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 -1.9968 0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 0.0796 -1.8345 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 -2.5790 0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5808 -3.2252 -1.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 3.8595 0.3533 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4803 1.0016 0.7617 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2285 1.6310 -0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0871 -0.3850 1.1311 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2345 -0.7151 0.1268 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5792 2.9302 -0.7903 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7366 1.7981 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 0.4060 0.3065 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5328 1.9624 1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 0.6079 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 0.6091 -1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 2.6162 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 -0.6041 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 3.3658 1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 0.1130 -0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6568 1.3587 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 -0.7114 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 -1.2723 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 5.2224 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8879 0.8020 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 1.2325 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2976 -1.2866 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2148 -0.5042 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 -2.2683 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6756 -1.4609 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 -2.8185 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 -3.5035 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5069 -4.8987 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -0.3423 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 3.4052 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 2.5190 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 2.2171 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 0.4827 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 1.5594 2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4692 2.0558 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 0.8486 -2.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 3.4611 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 2.4793 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -1.4205 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 4.0400 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 3.3637 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 -2.0713 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0277 -1.4151 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 5.5932 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5509 5.8980 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 5.3137 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5780 1.3450 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2723 2.2202 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 1.2766 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5475 1.1074 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 -0.0995 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 -0.9281 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 -1.4576 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 -2.5913 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -3.1306 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -0.7044 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9284 -1.3650 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6273 -3.6301 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -2.9268 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2140 -2.9358 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 -4.9891 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 -5.6057 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0079 -5.1355 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 3 20 1 0 0 0 0 3 56 1 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 32 2 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 20 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 22 27 2 0 0 0 0 23 30 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > DB01469 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LFYBMMHFJIAKFE-PMEKXCSPSA-N/SDF?record_type=3d > [H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@@]11C[C@]([H])([C@](C)(O)CCC)[C@]2(OC)C=C1 > InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20-,23-,24-,25-,26+,27-/m1/s1 > LFYBMMHFJIAKFE-PMEKXCSPSA-N > C27H35NO5 > 453.579 > 453.251523231 > 5 > 68 > 49.84173060152807 > 1 > 1 > 0 > 1 > (1R,2R,6S,14R,15R,19R)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹²]icosa-7,9,11,16-tetraen-11-yl acetate > 3.59 > 2.6579090620000008 > -4.36 > 1 > 6 > 1 > 14.683273029209158 > 8.970648930170505 > 68.23000000000002 > 125.66569999999996 > 6 > 1 > 1.97e-02 g/l > acetorphine > 0 $$$$