86566678 -OEChem-10051722403D 65 68 0 0 0 0 0 0 0999 V2000 -2.8950 -3.9416 -1.9721 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9487 -1.8150 0.3203 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 -0.8906 2.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 -1.1391 2.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 1.5192 -2.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -3.5382 0.2858 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 -2.3356 0.3965 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 1.8525 0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2975 5.7046 -1.1661 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 5.6866 1.1704 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6285 -3.2111 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0969 -2.2717 1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9804 -3.4028 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 -4.1786 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 -3.4592 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 -2.8037 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 -2.6888 -1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -1.5578 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 -2.0527 -1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.7231 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 -0.8938 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 0.4830 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.6578 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 1.0958 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 -1.2375 1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 -1.0449 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 0.3319 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 1.3185 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2831 0.9940 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 2.7092 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 3.1216 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9216 3.1404 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 -1.9923 1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 4.3963 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 3.9650 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 3.9839 1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4911 2.2575 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7331 5.2758 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6067 -2.8383 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3752 -1.2673 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 -2.3426 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1222 -4.2308 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8523 -3.1569 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5738 -5.0037 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 -4.6035 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8573 -3.1164 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -3.0737 -2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 -1.9506 -2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 -2.7327 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 2.1683 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 1.6059 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1586 0.4020 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -0.5623 3.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 2.8300 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 2.8252 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 -2.6016 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4119 -2.5161 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4147 -1.0299 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3897 4.2557 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4503 4.3007 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5029 2.6448 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 2.9184 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 5.4390 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1045 6.3199 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0644 6.2936 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 26 1 0 0 0 0 2 33 1 0 0 0 0 3 25 1 0 0 0 0 3 53 1 0 0 0 0 4 25 2 0 0 0 0 5 28 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 46 1 0 0 0 0 7 16 2 0 0 0 0 7 20 1 0 0 0 0 8 28 1 0 0 0 0 8 30 1 0 0 0 0 8 51 1 0 0 0 0 9 38 1 0 0 0 0 9 63 1 0 0 0 0 9 64 1 0 0 0 0 10 38 2 0 0 0 0 10 65 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 29 37 2 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 35 1 0 0 0 0 31 54 1 0 0 0 0 32 36 2 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 34 38 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > DB12120 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TUWMKPVJGGWGNL-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC(=C(C=C1C=C)C(=O)NC1=CC=C(C=C1)C(N)=N)C1=CC=C(N=C1C(O)=O)C(=O)NCC1CC1 > InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37) > TUWMKPVJGGWGNL-UHFFFAOYSA-N > C28H27N5O5 > 513.554 > 513.201218989 > 8 > 65 > 54.856858253661 > 1 > 5 > 0 > 0 > 3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid > 2.58 > 1.6332644886793484 > -4.87 > 1 > 4 > 0 > 13.200137809405096 > 0.5492109406272894 > 11.488957253727587 > 167.48999999999998 > 154.8221 > 10 > 0 > 6.87e-03 g/l > 3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid > 0 $$$$