185460 -OEChem-10051722263D 71 74 0 0 0 0 0 0 0999 V2000 6.1715 -2.5820 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9718 -0.6768 1.4467 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8815 -1.4766 1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 0.6503 0.1986 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -0.0769 0.7057 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3088 1.6834 -0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 0.1510 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 0.5090 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 0.6949 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 0.0681 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 0.2475 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 0.6128 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 0.2654 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 1.1645 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 0.5933 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 -1.2948 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6683 1.6879 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1854 0.7925 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 -2.5440 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3751 0.3436 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6471 2.5979 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0117 1.3914 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7093 -0.1506 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8856 0.1043 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3288 -0.2643 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3360 1.2596 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9806 2.3672 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3617 1.0473 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0593 -0.4948 -1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2192 0.9915 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7886 -1.3521 -1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6891 -0.8571 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 -3.7351 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7247 -3.7184 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 -0.9449 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 0.0314 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 1.5921 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 1.7924 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 0.3598 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 -1.0288 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 0.3904 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2452 0.7140 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1800 -0.8401 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0144 -0.7958 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 0.3862 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 1.1098 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6045 2.2161 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5312 -1.2827 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 -1.2853 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1177 -2.5522 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7441 -3.4310 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6576 -0.5137 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 3.4615 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6142 2.1249 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0742 -0.6251 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3792 1.1055 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7501 3.0615 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9851 1.5213 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4128 -1.2328 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2822 0.7294 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1163 1.7408 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9451 1.4666 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8529 -1.5847 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6520 -1.0166 -2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2460 -2.2941 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -4.6385 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -3.7345 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8861 -4.5939 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4866 -3.7067 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8734 -2.8141 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1378 -1.0849 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 33 1 0 0 0 0 2 32 1 0 0 0 0 2 71 1 0 0 0 0 3 32 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 12 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 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 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 26 1 0 0 0 0 20 52 1 0 0 0 0 21 27 1 0 0 0 0 21 53 1 0 0 0 0 22 28 1 0 0 0 0 22 54 1 0 0 0 0 23 29 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 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 33 34 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > DB11591 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ACCMWZWAEFYUGZ-UHFFFAOYSA-N/SDF?record_type=3d > CCOCCN1C(=NC2=CC=CC=C12)C1CCN(CCC2=CC=C(C=C2)C(C)(C)C(O)=O)CC1 > InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33) > ACCMWZWAEFYUGZ-UHFFFAOYSA-N > C28H37N3O3 > 463.622 > 463.283492063 > 5 > 71 > 54.95719709282476 > 1 > 1 > 0 > 0 > 2-[4-(2-{4-[1-(2-ethoxyethyl)-1H-1,3-benzodiazol-2-yl]piperidin-1-yl}ethyl)phenyl]-2-methylpropanoic acid > 5.02 > 2.409230745583987 > -5.36 > 1 > 4 > 0 > 4.055475334785051 > 9.434285639876666 > 67.59 > 135.57500000000002 > 10 > 1 > 2.03e-03 g/l > bilastine > 0 $$$$