2335 -OEChem-10061700103D 72 73 0 0 0 0 0 0 0999 V2000 1.5798 -2.2724 -0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 -2.5419 1.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 -0.9944 -0.9736 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.5249 0.4698 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6397 2.0549 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2958 1.8799 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2273 -0.3535 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6691 -0.2789 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0333 0.7223 2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 1.4327 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5378 1.5025 -2.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4983 3.5770 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -0.9325 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5713 0.3868 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1853 -1.5898 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 0.1923 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6614 -1.4676 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 -1.9704 -2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 -2.3178 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3142 1.4152 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 -2.3346 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 -0.5523 1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 -1.8159 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 2.1808 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2377 1.5933 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 -3.5543 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 -3.4378 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 3.1367 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9983 2.5492 1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8371 3.3209 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 2.4756 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 2.3942 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9780 -1.1708 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5575 0.3592 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4182 -0.6039 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3525 1.3469 2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1686 -0.2201 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0014 1.2376 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 1.7465 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 1.7604 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 0.3427 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5835 1.7964 -2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2189 1.8794 -3.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4838 0.4131 -2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8521 4.0421 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4728 4.0770 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0596 3.7843 -2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 -0.5400 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 -0.2634 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6496 0.2721 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1243 0.6892 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0009 -2.0441 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2204 1.1747 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 -0.9408 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 -2.5447 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7387 -1.2886 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 -1.8370 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8052 -1.7324 -2.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2324 -3.0010 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -2.6944 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 -3.0348 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -3.3254 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 -0.1422 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4318 2.0547 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 1.0121 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 -3.9103 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -4.2607 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 -3.0601 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 -4.4193 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 3.7391 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 2.6953 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 4.0660 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 19 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 20 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 21 1 0 0 0 0 15 52 1 0 0 0 0 16 22 2 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 62 1 0 0 0 0 22 23 1 0 0 0 0 22 63 1 0 0 0 0 24 28 1 0 0 0 0 24 64 1 0 0 0 0 25 29 2 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 30 2 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 M CHG 1 3 1 M END > DB11125 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SIYLLGKDQZGJHK-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 > InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 > SIYLLGKDQZGJHK-UHFFFAOYSA-N > C27H42NO2 > 412.637 > 412.321006017 > 2 > 72 > 50.78346668453166 > 1 > 0 > 1 > 0 > benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium > 3.13 > 2.3706398821949213 > -7.78 > 0 > 2 > 1 > 17.312348232791052 > -4.098198611709336 > 18.46 > 139.0016 > 12 > 1 > 7.49e-06 g/l > benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium > 0 $$$$