156596561 -OEChem-06212319083D 67 71 0 0 0 0 0 0 0999 V2000 3.3671 0.0281 -2.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 0.6429 0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2593 -0.8697 0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 -0.0468 0.4859 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9524 -0.0356 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 -0.7009 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 1.4000 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 -0.8132 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -0.7069 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 1.3975 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 -0.8243 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -0.0290 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 -0.0534 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 1.2091 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -1.3127 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 0.6286 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 1.7293 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 -1.2966 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9719 1.8125 0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -2.4917 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 2.8528 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 -2.4593 1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 2.9360 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -3.6545 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0648 0.8946 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6821 3.4561 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4090 -3.6382 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4439 0.4261 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7380 -0.9374 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4320 1.3543 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0204 -1.3725 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7142 0.9191 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0084 -0.4443 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -1.7593 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3923 -0.2637 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 2.1026 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 1.8870 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 -0.3773 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -1.8546 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0387 -1.7257 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 -0.1352 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 1.9404 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 1.8614 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 -0.3399 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -1.8421 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 -1.0937 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 0.4672 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7787 0.0933 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 1.6748 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -0.5319 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 1.2753 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -0.4220 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 1.4240 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 -2.5383 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6978 3.2550 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1428 -2.4486 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 3.3944 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 -4.5718 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7509 0.3647 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0531 1.9675 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2549 4.3273 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9087 -4.5436 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9755 -1.6692 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2161 2.4194 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2434 -2.4360 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4750 1.6523 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8135 -0.0954 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 50 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 33 1 0 0 0 0 3 67 1 0 0 0 0 4 9 1 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 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 11 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 18 22 1 0 0 0 0 18 52 1 0 0 0 0 19 23 2 0 0 0 0 19 53 1 0 0 0 0 20 24 2 0 0 0 0 20 54 1 0 0 0 0 21 26 2 0 0 0 0 21 55 1 0 0 0 0 22 27 2 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 64 1 0 0 0 0 31 33 2 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 M CHG 1 4 1 M END > DBMET03679 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SJXRGGUZINKCRE-UHFFFAOYSA-O/SDF?record_type=3d > OC1=CC=C(COCC[N+]23CCC(CC2)(CC3)C(O)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1 > InChI=1S/C29H33NO3/c31-27-13-11-24(12-14-27)23-33-22-21-30-18-15-28(16-19-30,17-20-30)29(32,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,32H,15-23H2/p+1 > SJXRGGUZINKCRE-UHFFFAOYSA-O > C29H34NO3 > 444.594 > 444.253320379 > 3 > 67 > 1.000269265854935 > 51.658221678834494 > 1 > 2 > 1 > 0 > 4-(hydroxydiphenylmethyl)-1-{2-[(4-hydroxyphenyl)methoxy]ethyl}-1-azabicyclo[2.2.2]octan-1-ium > 0.3786558578615883 > 1 > 1 > 5 > 1 > 49.69 > 143.73350000000002 > 8 > 1 > 4-(hydroxydiphenylmethyl)-1-{2-[(4-hydroxyphenyl)methoxy]ethyl}-1-azabicyclo[2.2.2]octan-1-ium > 0 $$$$