15985904 -OEChem-02142314533D 53 56 0 0 0 0 0 0 0999 V2000 -2.4096 -3.0767 -0.4080 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -4.1035 0.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3001 -3.3690 -1.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 0.2913 -1.7176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 -2.4922 0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5935 3.0960 -0.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3804 3.2427 1.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5771 0.3026 0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4916 0.7017 2.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5015 -1.7286 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2481 0.4239 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.9257 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 -1.5368 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7155 -0.8441 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 -2.5689 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 -1.5990 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0343 -0.4606 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5887 0.2322 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 -2.0059 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1475 1.5319 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8766 2.0822 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2681 -0.9734 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4938 2.2816 1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3951 -0.6205 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5151 3.9751 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 0.0416 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8234 0.9166 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7502 1.1081 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 1.3159 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9703 1.7153 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3038 1.9232 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2471 2.1228 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -1.7807 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 -2.2116 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2055 -0.9684 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 -2.9899 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5392 -0.3366 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 0.9101 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -1.9058 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9602 1.8507 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -0.7483 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 2.1793 2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 -0.8151 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1584 5.0018 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5592 3.7107 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5014 3.8574 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4319 0.0271 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4151 1.2014 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 1.8770 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5210 2.2411 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1970 2.5956 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1934 0.8607 3.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6226 0.2620 2.7034 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 5 1 0 0 0 0 1 10 1 0 0 0 0 4 26 2 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 7 23 2 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 47 1 0 0 0 0 9 28 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 32 1 0 0 0 0 30 49 1 0 0 0 0 31 32 2 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > DB13101 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PRXXYMVLYKJITB-IZZDOVSWSA-N/SDF?record_type=3d > CN1C=C(C=N1)C1=CC=C(C=C1)S(=O)(=O)N1C=CC(\C=C\C(=O)NC2=CC=CC=C2N)=C1 > InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+ > PRXXYMVLYKJITB-IZZDOVSWSA-N > C23H21N5O3S > 447.51 > 447.13651073 > 5 > 53 > 0.00017176563145270248 > 47.92256656907104 > 1 > 2 > 0 > 0 > (2E)-N-(2-aminophenyl)-3-{1-[4-(1-methyl-1H-pyrazol-4-yl)benzenesulfonyl]-1H-pyrrol-3-yl}prop-2-enamide > 2.87 > 2.825805759000001 > -4.21 > 0 > 0 > 4 > 0 > 14.368613946501277 > 3.2357459060243863 > 112.01 > 137.85629999999998 > 5 > 1 > 2.79e-02 g/l > 6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$