9890801 -OEChem-10051722393D 61 63 0 1 0 0 0 0 0999 V2000 3.6984 0.0004 -1.3113 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 1.2590 -2.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -1.2466 -2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1158 2.7528 0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7635 1.6944 3.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6165 2.4873 1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -0.0474 -0.6336 N 0 0 1 0 0 0 0 0 0 0 0 0 5.9754 -1.1831 1.8049 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8405 -2.6995 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3588 -2.3005 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 -1.1931 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -1.5787 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9743 -3.9991 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6363 -1.5738 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -2.9550 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -2.2013 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6276 -2.0388 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 1.2280 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 -1.8405 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -1.6779 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 1.5669 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7318 0.0341 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 2.0090 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 1.4390 -2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 1.2387 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 -1.1386 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0544 2.3231 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 1.7530 -2.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 2.1951 -2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9256 1.2337 1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 0.0074 2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 2.2732 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6595 2.1788 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 -0.9589 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 -2.0746 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -4.8133 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 -3.8758 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0194 -4.3253 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -1.3992 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5368 -0.6268 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7038 -1.8179 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5652 -3.2351 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0303 -3.7757 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4977 -2.0606 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2669 -2.3927 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0787 -2.1137 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 1.1851 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 2.0645 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 -1.7670 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 -1.5076 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 2.1268 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 1.1064 -2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 2.1898 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9245 -2.1133 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 1.6548 -3.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 2.4372 -2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2345 2.1605 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9592 -0.0508 3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 2.9756 2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 1.2603 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6983 1.6211 3.3372 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 7 1 0 0 0 0 1 22 1 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 61 1 0 0 0 0 6 33 2 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 26 1 0 0 0 0 8 31 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 20 2 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 30 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > DB12022 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WOHRHWDYFNWPNG-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)(C)C1=CC=C(CN(CC2=CC=CC(OCC(O)=O)=C2)S(=O)(=O)C2=CC=CN=C2)C=C1 > InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29) > WOHRHWDYFNWPNG-UHFFFAOYSA-N > C25H28N2O5S > 468.57 > 468.171893184 > 6 > 61 > 48.711268736869954 > 1 > 1 > 0 > 1 > 2-[3-({N-[(4-tert-butylphenyl)methyl]pyridine-3-sulfonamido}methyl)phenoxy]acetic acid > 3.53 > 4.041378707360989 > -5.51 > 1 > 3 > -1 > 3.046710787970064 > 1.074291606843649 > 96.8 > 126.29129999999998 > 9 > 1 > 1.44e-03 g/l > 3-({N-[(4-tert-butylphenyl)methyl]pyridine-3-sulfonamido}methyl)phenoxyacetic acid > 0 $$$$