HMDB0060986 RDKit 3D Zafirlukast metabolite M5 75 79 0 0 0 0 0 0 0 0999 V2000 -1.7381 1.7244 -3.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1481 1.1519 -2.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 0.7827 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3643 0.9879 -1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 0.6407 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6759 0.7874 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1693 1.7868 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4288 -0.2209 -1.1536 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0975 -0.3851 -1.3754 S 0 0 0 0 0 6 0 0 0 0 0 0 -8.6612 0.9210 -1.9488 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3640 -1.3957 -2.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9851 -0.8965 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3466 -2.2531 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9740 -2.7908 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2866 -1.9962 2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9396 -0.6692 2.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3001 -0.1303 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0258 1.3228 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 0.0785 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 -0.1303 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 0.2190 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -0.0428 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 1.1252 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 2.4436 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 3.1581 0.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 4.5887 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 5.2826 -0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 2.3200 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 2.5029 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9295 1.4429 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 0.1506 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 -0.9540 0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 -0.9032 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5103 0.0970 0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4999 -2.1312 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9063 -2.1301 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5594 -2.9476 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9389 -3.2153 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7713 -3.1728 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3449 -2.7815 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 -0.0103 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 1.0326 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 1.9648 -4.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 0.9816 -4.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 2.6167 -3.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 1.4320 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8307 -1.0537 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1182 -2.8914 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2184 -3.8460 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7869 -2.4136 3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1870 -0.0324 3.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1907 1.5890 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8907 1.7876 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9176 1.8736 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2873 -0.1940 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 -0.5663 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 -0.8215 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 -0.5242 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5138 2.8799 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 4.9185 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 4.9144 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 6.1549 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 3.5252 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 1.6691 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9263 -1.9064 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2697 -1.0766 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0320 -3.9137 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7320 -2.3972 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6801 -2.4419 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2956 -4.2415 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0245 -4.1580 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4334 -2.4297 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7775 -3.7210 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2475 -2.0600 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 -1.0090 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 5 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 31 41 1 0 41 42 2 0 21 3 1 0 42 23 1 0 17 12 1 0 42 28 1 0 40 36 1 0 1 43 1 0 1 44 1 0 1 45 1 0 4 46 1 0 8 47 1 0 13 48 1 0 14 49 1 0 15 50 1 0 16 51 1 0 18 52 1 0 18 53 1 0 18 54 1 0 19 55 1 0 20 56 1 0 22 57 1 0 22 58 1 0 24 59 1 0 26 60 1 0 26 61 1 0 27 62 1 0 29 63 1 0 30 64 1 0 32 65 1 0 36 66 1 0 37 67 1 0 37 68 1 0 38 69 1 0 38 70 1 0 39 71 1 0 39 72 1 0 40 73 1 0 40 74 1 0 41 75 1 0 M END