6918736 -OEChem-10051722413D 56 57 0 0 0 0 0 0 0999 V2000 0.1226 -0.7337 0.3362 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 0.4610 1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 -2.0271 0.9956 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4538 -1.7820 0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4969 2.2971 0.3372 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3088 -2.4423 0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8605 0.6032 -0.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8842 4.3567 0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4403 2.8316 -0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5433 0.8614 -0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 -0.8702 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -1.1058 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -0.0235 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 -0.2435 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9664 -2.4082 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 -0.4687 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 -1.5457 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 -2.6280 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8618 -0.0796 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 -0.3195 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3297 1.2258 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7376 -1.1555 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1107 2.2148 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6735 1.4552 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0814 -0.9260 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5494 0.3793 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8471 -3.1448 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2710 3.1363 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 3.5898 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2821 -3.4703 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2717 1.9622 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -1.7010 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 0.0550 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 0.9783 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -3.2595 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -0.4214 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 -3.6661 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 -0.3712 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5026 0.6602 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 2.4135 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3293 2.4482 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0441 2.4617 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8176 -1.7126 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9068 -3.1459 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7663 -3.6921 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3068 -3.6370 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 4.3181 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8267 3.8058 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 3.7368 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0662 -3.4149 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6860 -3.4840 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 -4.4259 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3429 1.9509 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7747 2.4504 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1547 2.5191 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 4.9513 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 4 27 1 0 0 0 0 5 21 1 0 0 0 0 5 29 1 0 0 0 0 6 22 1 0 0 0 0 6 30 1 0 0 0 0 7 26 1 0 0 0 0 7 31 1 0 0 0 0 8 28 1 0 0 0 0 8 56 1 0 0 0 0 9 28 2 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 23 28 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > DB12146 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OWBFCJROIKNMGD-BQYQJAHWSA-N/SDF?record_type=3d > COC1=CC(OC)=C(\C=C\S(=O)(=O)CC2=CC=C(OC)C(NCC(O)=O)=C2)C(OC)=C1 > InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+ > OWBFCJROIKNMGD-BQYQJAHWSA-N > C21H25NO8S > 451.49 > 451.130087943 > 9 > 56 > 46.3191733504859 > 1 > 2 > 0 > 1 > 2-[(2-methoxy-5-{[(E)-2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenyl)amino]acetic acid > 2.64 > -0.2454184767616391 > -4.30 > 0 > 2 > -1 > 14.612832661422216 > 2.265219256907287 > 5.2351099132934396 > 120.39 > 116.49889999999999 > 11 > 1 > 2.26e-02 g/l > [(2-methoxy-5-{[(E)-2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenyl)amino]acetic acid > 0 $$$$