443405 -OEChem-10061700263D 51 54 0 1 0 0 0 0 0999 V2000 -5.2964 -2.5692 -0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 1.1730 -0.0959 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.3441 1.3985 -0.6083 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6149 2.1799 0.5278 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4262 1.3233 1.0171 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3128 1.1883 -1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 0.0100 1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7991 0.0143 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 0.5185 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 -0.6347 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 2.2527 -1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 2.6215 1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 0.5660 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8656 -0.6666 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 -1.9099 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 0.6330 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 -1.9363 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5857 -2.5563 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 -0.0111 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 0.7588 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3238 -1.3627 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3230 0.1630 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5308 -1.9585 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5304 -1.1956 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 3.1102 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 1.8873 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 2.1639 -2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 0.5899 -2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 0.2328 2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 -0.7191 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -0.5531 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 0.6053 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 3.2811 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8899 1.8611 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3493 2.2930 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9355 3.0692 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2385 3.3835 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 1.7964 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2037 1.0971 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 -0.4800 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 -0.2203 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 -2.4065 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 1.6756 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 0.1128 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 -3.5433 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4299 -3.4356 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 1.8171 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -1.9666 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1011 0.7568 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6922 -3.0165 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4701 -1.6596 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 46 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 2 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > DB13606 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZQHYKVKNPWDQSL-KNXBSLHKSA-N/SDF?record_type=3d > C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CCC1=CC=CC=C1 > InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22+/m0/s1 > ZQHYKVKNPWDQSL-KNXBSLHKSA-N > C22H27NO > 321.464 > 321.209264493 > 2 > 51 > 37.923368726744044 > 1 > 1 > 0 > 1 > (1R,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol > 4.93 > 4.076500210849055 > -4.64 > 0 > 4 > 1 > 9.964461745785233 > 10.85511501826945 > 23.47 > 100.04870000000003 > 3 > 1 > 7.43e-03 g/l > (1R,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol > 1 $$$$