40704 -OEChem-10051722023D 73 76 0 1 0 0 0 0 0999 V2000 3.8220 -2.1756 2.5315 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 0.3721 0.9208 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -2.5813 -2.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 2.2893 -1.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4551 0.5601 -0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 -0.9420 0.0858 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.4483 0.5642 0.9335 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2366 -0.5062 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3904 0.6127 -0.9470 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4285 1.5875 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9879 0.6593 0.4553 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1386 0.7268 -1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9473 1.2044 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5100 -1.7714 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5518 -0.9215 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1843 1.5501 1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7394 1.6717 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 0.4111 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 -0.9953 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 -2.3299 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 -0.3573 -1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9494 -0.0289 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -3.2029 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9324 -1.3454 -2.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 0.1016 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 1.1268 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 -0.7669 1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 1.2842 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 -0.6094 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1272 0.4162 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6651 1.9913 -2.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2043 1.4045 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5419 0.4635 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3100 0.5686 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3978 1.7236 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0326 2.5934 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 -0.3344 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3182 1.4652 -2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9208 -0.2105 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0127 0.9268 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9684 2.3026 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5561 -1.6236 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1262 -2.3701 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2979 -2.3937 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1788 -0.0974 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1631 -1.4991 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3681 -1.5589 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 1.1162 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6349 2.5474 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 2.1538 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 2.2900 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 1.0612 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.8764 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -1.6331 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 -1.4575 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 -2.7925 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 -2.2250 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 -0.2544 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 0.6267 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 -0.3734 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 0.9826 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 -3.4412 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 -4.1561 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -0.9437 -3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 -1.5223 -2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 1.8226 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -1.2808 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3868 1.1895 -2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9983 2.8901 -3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 1.7061 -2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1843 1.0143 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8109 2.4257 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2409 1.4221 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 30 1 0 0 0 0 5 32 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 23 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 25 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 M CHG 1 6 1 M END > DB09090 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DDHUTBKXLWCZCO-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1 > InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1 > DDHUTBKXLWCZCO-UHFFFAOYSA-N > C26H41BrNO4 > 511.52 > 510.221348 > 4 > 73 > 54.41141553575625 > 1 > 0 > 1 > 0 > 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-(2-{6,6-dimethylbicyclo[3.1.1]heptan-2-yl}ethoxy)ethyl]morpholin-4-ium > 3.71 > 0.6739481451949192 > -8.20 > 1 > 4 > 1 > 17.155980940979475 > -3.8112574319782015 > 36.92 > 143.32219999999992 > 10 > 0 > 3.42e-06 g/l > 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-(2-{6,6-dimethylbicyclo[3.1.1]heptan-2-yl}ethoxy)ethyl]morpholin-4-ium > 1 $$$$