2353 -OEChem-10051720283D 43 47 0 0 0 0 0 0 0999 V2000 -6.1547 0.0362 -0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0317 -2.0625 0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 1.4610 0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7974 -0.7744 -0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 1.2172 0.2729 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6730 2.4499 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 2.5374 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 0.0317 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 1.2841 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 0.0533 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 1.2972 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -1.1117 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 0.1867 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 -1.0458 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1000 1.3436 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 -1.1157 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 0.1699 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 -1.0251 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 0.2729 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -2.1742 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 -0.8549 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2944 -1.3820 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8288 -2.0777 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 2.2905 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 -1.0075 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 3.3241 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 2.3849 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 2.6327 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 3.4223 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 2.2760 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -2.0626 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 2.2839 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 -2.0847 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 -3.1393 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8304 -1.8184 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8875 -1.5397 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -2.9613 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 3.2253 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 2.5247 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3027 1.8058 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2449 -2.0234 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 -0.2772 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5251 -0.8976 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 19 21 2 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M CHG 1 5 1 M END > DB04115 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YBHILYKTIRIUTE-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC > InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 > YBHILYKTIRIUTE-UHFFFAOYSA-N > C20H18NO4 > 336.3612 > 336.123583069 > 4 > 43 > 1.0000000000027982 > 36.919095262495745 > 1 > 0 > 1 > 0 > 16,17-dimethoxy-5,7-dioxa-13lambda5-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-13-ylium > -0.18 > -1.2833122858050783 > -6.02 > 0 > 1 > 5 > 1 > -4.3828748310453145 > 40.8 > 93.52329999999998 > 2 > 1 > 3.54e-04 g/l > tetrahydrofolic acid > 0 $$$$