NPASS Compound

Structure

NPC488884 OpenBabel06302216032D 200221 0 0 1 0 0 0 0 0999 V2000 0.3403 -6.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 -5.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -5.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 -6.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -6.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 -6.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 -7.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 -7.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2692 -6.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 -4.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 -4.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 -3.4733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 -2.6227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6419 -2.6227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1330 -1.7720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0061 -1.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9839 -1.4153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7559 -2.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5560 -1.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0772 -2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0196 -2.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7305 -3.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 -4.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 -4.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 -3.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1348 -4.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 -4.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 -5.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 -6.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4567 -6.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7780 -5.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7425 -5.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1000 -6.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -7.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 -4.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -5.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -3.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3249 -5.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2098 -4.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6730 -3.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 -0.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 -0.9214 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8314 -1.7720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4592 -2.5274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 -3.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 -3.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -3.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 -4.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 -5.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -5.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 -4.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 -4.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 -4.2156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 -4.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8830 -4.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8180 -3.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 -3.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 -2.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9088 -3.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 -2.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3683 -1.8706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6887 -3.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 -4.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4701 -2.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1396 -2.0355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6781 -1.2141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6587 -1.2696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1009 -2.1467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5625 -2.9682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5536 -3.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0772 -4.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9670 -5.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8184 -6.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9404 -5.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1176 -6.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0429 -6.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7910 -5.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6138 -4.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6885 -4.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9737 -3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7055 -2.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3896 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3421 -2.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6103 -3.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9261 -3.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1943 -4.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5627 -3.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0262 -1.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9690 -1.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3850 -1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9980 -1.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3618 -4.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7162 -6.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2201 -7.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5818 -2.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 -0.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1778 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6200 -1.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7163 0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2741 1.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8125 2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7932 1.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2354 1.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6969 0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2160 1.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3316 2.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9281 3.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0699 -0.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3040 0.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2743 0.4883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3734 1.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2684 1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0663 1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9692 2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0742 3.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2763 2.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0153 3.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5981 4.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0367 5.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3470 5.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8178 5.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0288 4.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8211 4.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8409 3.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2734 3.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5492 6.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0523 7.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6659 6.9418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7228 7.2161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7468 7.3271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3550 8.2277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9390 9.0175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9150 8.9065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7697 9.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1769 10.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1528 10.1733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 11.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9175 11.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1299 12.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4055 13.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4688 12.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 11.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 12.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4258 11.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 12.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 13.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4424 13.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2889 13.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9984 13.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4508 14.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7412 13.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 10.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 10.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 9.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7445 13.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6179 14.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0666 12.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3068 8.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 8.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9872 9.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5712 10.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 9.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 8.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 8.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 9.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 10.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 10.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 11.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 9.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 7.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7662 7.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 7.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 7.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 6.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 7.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 8.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 7.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2032 6.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0739 6.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 5.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 4.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 3.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 2.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1936 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 2.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 3.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 3.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 0.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 4.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 6.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 8.0356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 9.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9770 4.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7671 3.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9614 1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0345 -5.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 -6.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6731 -5.8734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 6 0 0 0 15 16 1 1 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 42190 1 0 0 0 0 43 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 52 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 49200 1 0 0 0 0 50 51 2 0 0 0 0 50199 1 0 0 0 0 51 52 1 0 0 0 0 51198 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 59 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 56 62 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 58 61 1 0 0 0 0 59 60 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 65 64 1 1 0 0 0 65 66 1 0 0 0 0 65 95 1 0 0 0 0 66 67 1 0 0 0 0 66108 1 6 0 0 0 67 68 1 0 0 0 0 67 96 1 1 0 0 0 68 69 1 0 0 0 0 68 91 1 6 0 0 0 69 70 1 1 0 0 0 69 95 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 74 79 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 76 94 1 0 0 0 0 77 78 2 0 0 0 0 77 93 1 0 0 0 0 78 79 1 0 0 0 0 78 92 1 0 0 0 0 79 80 1 0 0 0 0 80 85 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 89 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 88 1 0 0 0 0 84 85 1 0 0 0 0 84 87 1 0 0 0 0 85 86 1 0 0 0 0 89 90 2 0 0 0 0 89 91 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 97 99 1 0 0 0 0 99104 2 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 101107 1 0 0 0 0 102103 2 0 0 0 0 102106 1 0 0 0 0 103104 1 0 0 0 0 103105 1 0 0 0 0 108109 1 0 0 0 0 109110 2 0 0 0 0 109111 1 0 0 0 0 111116 2 0 0 0 0 111112 1 0 0 0 0 112113 2 0 0 0 0 113114 1 0 0 0 0 113197 1 0 0 0 0 114115 2 0 0 0 0 114196 1 0 0 0 0 115116 1 0 0 0 0 115195 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 118123 2 0 0 0 0 118119 1 0 0 0 0 119120 2 0 0 0 0 120121 1 0 0 0 0 120126 1 0 0 0 0 121122 2 0 0 0 0 122123 1 0 0 0 0 122125 1 0 0 0 0 123124 1 0 0 0 0 126127 2 0 0 0 0 126128 1 0 0 0 0 129128 1 1 0 0 0 129130 1 0 0 0 0 129158 1 0 0 0 0 130131 1 0 0 0 0 130171 1 6 0 0 0 131132 1 0 0 0 0 131159 1 1 0 0 0 132133 1 0 0 0 0 132154 1 6 0 0 0 133134 1 1 0 0 0 133158 1 0 0 0 0 134135 1 0 0 0 0 135136 2 0 0 0 0 135137 1 0 0 0 0 137142 2 0 0 0 0 137138 1 0 0 0 0 138139 2 0 0 0 0 139140 1 0 0 0 0 139157 1 0 0 0 0 140141 2 0 0 0 0 140156 1 0 0 0 0 141142 1 0 0 0 0 141155 1 0 0 0 0 142143 1 0 0 0 0 143148 2 0 0 0 0 143144 1 0 0 0 0 144145 2 0 0 0 0 144152 1 0 0 0 0 145146 1 0 0 0 0 146147 2 0 0 0 0 146151 1 0 0 0 0 147148 1 0 0 0 0 147150 1 0 0 0 0 148149 1 0 0 0 0 152153 2 0 0 0 0 152154 1 0 0 0 0 159160 1 0 0 0 0 160161 2 0 0 0 0 160162 1 0 0 0 0 162167 2 0 0 0 0 162163 1 0 0 0 0 163164 2 0 0 0 0 164165 1 0 0 0 0 164170 1 0 0 0 0 165166 2 0 0 0 0 165169 1 0 0 0 0 166167 1 0 0 0 0 166168 1 0 0 0 0 171172 1 0 0 0 0 172173 2 0 0 0 0 172174 1 0 0 0 0 174179 2 0 0 0 0 174175 1 0 0 0 0 175176 2 0 0 0 0 176177 1 0 0 0 0 176194 1 0 0 0 0 177178 2 0 0 0 0 177193 1 0 0 0 0 178179 1 0 0 0 0 178192 1 0 0 0 0 179180 1 0 0 0 0 180181 1 0 0 0 0 181186 2 0 0 0 0 181182 1 0 0 0 0 182183 2 0 0 0 0 182191 1 0 0 0 0 183184 1 0 0 0 0 184185 2 0 0 0 0 184188 1 0 0 0 0 185186 1 0 0 0 0 186187 1 0 0 0 0 188189 2 0 0 0 0 188190 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	332.2
Volume:	353.422
LogP:	3.627
LogD:	1.372
LogS:	-3.206
# Rotatable Bonds:	1
TPSA:	77.76
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	4

MedChem Properties

QED Drug-Likeness Score:	0.681
Synthetic Accessibility Score:	4.26
Fsp3:	0.65
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	1
PAINS Alert:	1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.721
MDCK Permeability:	1.5988714949344285e-05
Pgp-inhibitor:	0.07
Pgp-substrate:	0.546
Human Intestinal Absorption (HIA):	0.022
20% Bioavailability (F20%):	0.91
30% Bioavailability (F30%):	0.595

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.512
Plasma Protein Binding (PPB):	94.95548248291016%
Volume Distribution (VD):	3.566
Pgp-substrate:	7.080439567565918%

ADMET: Metabolism

CYP1A2-inhibitor:	0.055
CYP1A2-substrate:	0.767
CYP2C19-inhibitor:	0.05
CYP2C19-substrate:	0.834
CYP2C9-inhibitor:	0.273
CYP2C9-substrate:	0.867
CYP2D6-inhibitor:	0.045
CYP2D6-substrate:	0.256
CYP3A4-inhibitor:	0.138
CYP3A4-substrate:	0.463

ADMET: Excretion

Clearance (CL):	3.525
Half-life (T1/2):	0.271

ADMET: Toxicity

hERG Blockers:	0.008
Human Hepatotoxicity (H-HT):	0.187
Drug-inuced Liver Injury (DILI):	0.499
AMES Toxicity:	0.033
Rat Oral Acute Toxicity:	0.16
Maximum Recommended Daily Dose:	0.563
Skin Sensitization:	0.92
Carcinogencity:	0.021
Eye Corrosion:	0.003
Eye Irritation:	0.791
Respiratory Toxicity:	0.959

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC488884

Natural Product ID:	NPC488884
*Common Name:**	JTVHSBUECOEPGS-UAFRVZNXSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	JTVHSBUECOEPGS-UAFRVZNXSA-N
Standard InCHI:	InChI=1S/C122H82O78/c123-39-1-24(2-40(124)68(39)142)104(165)189-97-95-60(22-180-110(171)30-13-47(131)73(147)82(156)62(30)64-32(112(173)187-95)15-49(133)75(149)84(64)158)184-119-100(97)193-116(177)36-19-53(137)79(153)88(162)91(36)182-58-11-28(7-45(129)71(58)145)108(169)197-120-101(98(190-105(166)25-3-41(125)69(143)42(126)4-25)96-61(185-120)23-181-111(172)31-14-48(132)74(148)83(157)63(31)65-33(113(174)188-96)16-50(134)76(150)85(65)159)194-117(178)37-20-54(138)80(154)89(163)92(37)183-59-12-29(8-46(130)72(59)146)109(170)198-121-102(195-118(179)38-21-55(139)81(155)90(164)93(38)186-94-56(140)9-27(10-57(94)141)107(168)196-119)99(191-106(167)26-5-43(127)70(144)44(128)6-26)103-122(200-121)199-115(176)35-18-52(136)78(152)87(161)67(35)66-34(114(175)192-103)17-51(135)77(151)86(66)160/h1-21,60-61,95-103,119-164H,22-23H2/t60-,61-,95-,96-,97+,98+,99-,100-,101-,102-,103+,119+,120+,121-,122+/m1/s1
SMILES:	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O[C@@H]2[C@@H]1OC(=O)c1cc(c(c(c1Oc1cc(cc(c1O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@H]3[C@@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1Oc1cc(cc(c1O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@H]3[C@@H](OC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1Oc1c(cc(cc1O)C(=O)O2)O)O)O)O)O)O)O)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	n.a.
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds]

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO20417	Tamarix nilotica	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20405847]
NPO20417	Tamarix nilotica	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23675651]
NPO20417	Tamarix nilotica	Species	Tamaricaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[26938659]
NPO20786	Tamarix tetrandra	Species	Tamaricaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[26938659]
NPO20417	Tamarix nilotica	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20417	Tamarix nilotica	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20786	Tamarix tetrandra	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
Others	7

Activity Type	# Activity
Cell Line	4
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	CC50	=	30500.0	nM	PMID[26938659]
NPT2394	Cell Line	HSC-4	Homo sapiens	CC50	=	42900.0	nM	PMID[26938659]
NPT2385	Cell Line	HSC-3	Homo sapiens	CC50	=	34200.0	nM	PMID[26938659]
NPT924	Cell Line	HSC-2	Homo sapiens	CC50	=	22300.0	nM	PMID[26938659]
NPT2	Others	Unspecified		CC50	>	100000.0	nM	PMID[26938659]
NPT2	Others	Unspecified		CC50	=	90700.0	nM	PMID[26938659]
NPT2	Others	Unspecified		CC50	=	96600.0	nM	PMID[26938659]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC488884 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	483
0.1-0.2	2021
0.2-0.3	4405
0.3-0.4	9614
0.4-0.5	8163
0.5-0.6	5282
0.6-0.7	6353
0.7-0.8	5158
0.8-0.85	794
0.85-0.9	353
0.9-0.95	40
0.95-1	31

Similarity Score	Similarity Level	Natural Product ID

Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC488884 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	413
0.1-0.2	1051
0.2-0.3	2169
0.3-0.4	2709
0.4-0.5	1756
0.5-0.6	722
0.6-0.7	217
0.7-0.8	99
0.8-0.85	8
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data