121098 -OEChem-11262009383D 52 54 0 0 0 0 0 0 0999 V2000 -2.4232 -1.9562 0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 -2.0480 1.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 2.6980 1.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 0.6043 2.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3673 0.2597 0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6102 0.3956 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6311 0.1928 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4238 1.6538 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4780 1.4446 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7356 1.6689 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 -0.9216 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 -0.7977 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -1.8034 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 -0.8448 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 -2.6100 0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 -1.4960 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 -0.6906 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 -2.4557 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 -1.3352 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 -0.3253 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 0.9425 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 -0.7223 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 1.8634 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 0.1987 -2.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 1.4915 -2.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 1.3612 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 3.2318 2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1284 -0.4870 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6813 0.5168 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4242 0.1187 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2059 -0.6988 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 2.5444 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6314 1.7087 -2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4324 1.3509 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9641 2.3196 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3953 0.8795 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2526 2.6226 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -1.0313 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0441 -1.8455 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 -0.7624 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 0.1173 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 -0.2174 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -3.3585 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 0.0642 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 -3.0956 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -1.7276 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9662 2.8739 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3077 -0.0912 -3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 2.2073 -2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7086 4.3007 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 2.7466 2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 3.1003 3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 19 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 15 18 2 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > DB15947 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NZHMAQSCHUSSSJ-UHFFFAOYSA-N/SDF?record_type=3d > COC(=O)C1=CC=CC=C1C(=O)C1=CC=C(OCCN2CCCCC2)C=C1 > InChI=1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3 > NZHMAQSCHUSSSJ-UHFFFAOYSA-N > C22H25NO4 > 367.445 > 367.178358289 > 4 > 52 > 1.0000000476448605 > 41.18033697140226 > 1 > 0 > 0 > 1 > methyl 2-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}benzoate > 3.94 > 4.147415205666667 > -4.46 > 1 > 1 > 3 > 1 > 8.626921583682572 > 55.84000000000001 > 105.28309999999999 > 8 > 1 > 1.28e-02 g/l > pitofenone > 0 $$$$