NPASS Compound

Structure

NPC484077 OpenBabel06302216032D 236242 0 0 1 0 0 0 0 0999 V2000 8.5563 12.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6758 13.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 11.9204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3058 12.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3219 10.9820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0959 10.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 10.2196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 9.5546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2993 10.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 10.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 9.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 10.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9213 8.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 7.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 6.6541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2150 7.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 8.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0183 9.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 10.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9618 10.5411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0703 5.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 4.2373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 2.9796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1374 2.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6606 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 4.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 5.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 6.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 0.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 -0.5832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9769 -0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0631 -1.2328 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -1.2806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 -1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3385 -0.8153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3966 -0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 -0.8866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 -0.7056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0151 -2.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -2.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 -3.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 -3.9259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 -4.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 0.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0401 0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 2.1032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 2.9531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1006 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8468 2.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7264 1.7682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7136 3.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 3.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 4.7943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 5.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 6.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 7.5831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 8.4325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7879 9.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 10.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 10.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 11.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 12.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 11.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 10.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 13.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 9.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 9.8905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7995 10.4648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6327 10.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 11.2373 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4561 11.4173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4035 11.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3453 11.3438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2594 11.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5803 11.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 10.7037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3690 11.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 11.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6562 10.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9198 10.1879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6273 9.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2301 8.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7142 8.0097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5641 8.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6251 9.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0681 7.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2836 6.2069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3557 5.2615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3038 5.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2826 4.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0660 3.3932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7111 2.5140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6654 2.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5711 3.2231 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.4114 3.7607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.1708 4.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8349 5.1521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4524 6.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3287 6.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8778 7.4698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0698 7.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0556 9.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8548 9.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1269 8.4791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2201 9.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1821 10.0619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0413 10.5922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3686 11.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7616 12.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0889 13.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4819 13.8286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8092 14.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2023 15.4468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7435 14.8799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8288 10.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 11.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1815 12.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8186 10.0864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3915 5.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8302 6.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1428 7.8234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0613 7.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3234 8.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3689 9.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2781 10.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0530 11.7664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6976 12.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2186 13.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6249 14.3753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9276 15.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1396 15.7005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6686 16.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6145 16.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0314 15.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1434 17.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2756 16.1993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3518 16.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3853 16.8230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5570 17.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4504 18.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3942 16.9363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3968 16.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 16.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 16.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5519 16.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 15.5086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1473 16.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 17.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 14.8616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2881 14.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 13.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 12.3933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 11.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 11.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 14.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0967 16.8779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3106 17.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6489 17.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5588 15.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5584 13.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3167 9.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7082 6.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2262 1.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6225 0.9682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9144 0.3377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4887 -0.4166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1226 -1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4292 -0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0035 -1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1183 -0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2529 -0.5645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5707 -1.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0014 1.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2195 4.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9722 7.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9943 10.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 11.6698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 11.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 11.7650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9504 12.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 13.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3215 12.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9561 14.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9839 11.5315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 11.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 10.5356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5575 11.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 12.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 9.8018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 8.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 7.9677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9336 8.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7041 7.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5679 8.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6109 6.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4407 6.9201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 5.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 4.7136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5745 4.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 5.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0608 5.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 6.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5471 6.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9502 5.1723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0886 6.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 3.6182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5315 1.5997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3173 1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9554 0.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8889 0.0082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 0.1234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9701 -1.3528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 0.7347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 -0.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9371 2.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 5.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3126 9.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 11.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 13.7060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 9.8113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 6.8959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 3.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 0.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 -2.1145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 -1.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 5.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 9.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 12.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 5 3 1 6 0 0 0 5 6 1 0 0 0 0 5119 1 0 0 0 0 6 7 2 3 0 0 0 6236 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 2 3 0 0 0 13235 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 3 0 0 0 21234 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 2 3 0 0 0 29233 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 31220 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 36174 1 0 0 0 0 37 38 2 3 0 0 0 37232 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 1 0 0 0 39 45 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 45 46 2 3 0 0 0 45231 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 3 0 0 0 48230 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 1 0 0 0 50 55 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 55 56 2 3 0 0 0 55229 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 3 0 0 0 58228 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 1 0 0 0 60 69 1 0 0 0 0 61 62 1 0 0 0 0 62 67 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 68 1 0 0 0 0 66 67 1 0 0 0 0 69 70 2 3 0 0 0 69227 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 6 0 0 0 71156 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 76 75 1 6 0 0 0 76 77 1 0 0 0 0 76180 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 79 83 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 83 82 1 1 0 0 0 83 84 1 0 0 0 0 84 85 2 3 0 0 0 84179 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 1 0 0 0 86 89 1 0 0 0 0 87 88 1 0 0 0 0 89 90 2 3 0 0 0 89178 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 1 0 0 0 91 93 1 0 0 0 0 93 94 2 3 0 0 0 93177 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 1 0 0 0 95166 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 100 99 1 1 0 0 0 100101 1 0 0 0 0 100122 1 0 0 0 0 101102 2 0 0 0 0 101103 1 0 0 0 0 103107 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 107106 1 6 0 0 0 107108 1 0 0 0 0 108109 2 3 0 0 0 108121 1 0 0 0 0 109110 1 0 0 0 0 110111 1 6 0 0 0 110118 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 2 0 0 0 0 115117 1 0 0 0 0 118119 2 3 0 0 0 118120 1 0 0 0 0 122123 2 3 0 0 0 123124 1 0 0 0 0 123165 1 0 0 0 0 124125 1 1 0 0 0 124126 1 0 0 0 0 126127 2 3 0 0 0 127128 1 0 0 0 0 127164 1 0 0 0 0 128129 1 0 0 0 0 129130 2 3 0 0 0 130131 1 0 0 0 0 130163 1 0 0 0 0 131132 1 0 0 0 0 132133 2 3 0 0 0 133134 1 0 0 0 0 133162 1 0 0 0 0 134135 1 1 0 0 0 134139 1 0 0 0 0 135136 1 0 0 0 0 136137 2 0 0 0 0 136138 1 0 0 0 0 139140 2 3 0 0 0 140141 1 0 0 0 0 140161 1 0 0 0 0 141142 1 1 0 0 0 141144 1 0 0 0 0 142143 1 0 0 0 0 144145 2 3 0 0 0 145146 1 0 0 0 0 145160 1 0 0 0 0 146147 1 0 0 0 0 147148 2 3 0 0 0 148149 1 0 0 0 0 148159 1 0 0 0 0 149150 1 1 0 0 0 149152 1 0 0 0 0 150151 1 0 0 0 0 152153 2 3 0 0 0 153154 1 0 0 0 0 153158 1 0 0 0 0 154155 1 0 0 0 0 155156 2 3 0 0 0 156157 1 0 0 0 0 166167 2 3 0 0 0 166176 1 0 0 0 0 167168 1 0 0 0 0 168169 1 1 0 0 0 168173 1 0 0 0 0 169170 1 6 0 0 0 169171 1 0 0 0 0 171172 1 0 0 0 0 173174 2 3 0 0 0 173175 1 0 0 0 0 180181 2 3 0 0 0 181182 1 0 0 0 0 181226 1 0 0 0 0 182183 1 1 0 0 0 182187 1 0 0 0 0 183184 1 0 0 0 0 184185 2 0 0 0 0 184186 1 0 0 0 0 187188 2 3 0 0 0 188189 1 0 0 0 0 188225 1 0 0 0 0 189190 1 1 0 0 0 189192 1 0 0 0 0 190191 1 0 0 0 0 192193 2 3 0 0 0 193194 1 0 0 0 0 193224 1 0 0 0 0 194195 1 1 0 0 0 194199 1 0 0 0 0 195196 1 0 0 0 0 196197 2 0 0 0 0 196198 1 0 0 0 0 199200 2 3 0 0 0 200201 1 0 0 0 0 200223 1 0 0 0 0 201202 1 1 0 0 0 201209 1 0 0 0 0 202203 1 0 0 0 0 203204 1 0 0 0 0 204205 1 0 0 0 0 205206 1 0 0 0 0 206207 2 0 0 0 0 206208 1 0 0 0 0 209210 2 3 0 0 0 210211 1 0 0 0 0 210222 1 0 0 0 0 211212 1 1 0 0 0 211219 1 0 0 0 0 212213 1 0 0 0 0 213214 1 0 0 0 0 214215 1 0 0 0 0 215216 1 0 0 0 0 216217 2 0 0 0 0 216218 1 0 0 0 0 219220 2 3 0 0 0 220221 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	3452.44
Volume:	3223.317
LogP:	-13.442
LogD:	2.288
LogS:	1.525
# Rotatable Bonds:	46
TPSA:	1615.47
# H-Bond Aceptor:	94
# H-Bond Donor:	60
# Rings:	7
# Heavy Atoms:	100

MedChem Properties

QED Drug-Likeness Score:	0.019
Synthetic Accessibility Score:	10.0
Fsp3:	0.647
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	2
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	3.237
MDCK Permeability:	0.23734894394874573
Pgp-inhibitor:	0.0
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	1.0
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	1.0
Plasma Protein Binding (PPB):	13.213844299316406%
Volume Distribution (VD):	-2.31
Pgp-substrate:	92.01786041259766%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0
CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0
CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0
CYP3A4-substrate:	0.0

ADMET: Excretion

Clearance (CL):	-5.134
Half-life (T1/2):	0.407

ADMET: Toxicity

hERG Blockers:	0.0
Human Hepatotoxicity (H-HT):	1.0
Drug-inuced Liver Injury (DILI):	0.91
AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0
Skin Sensitization:	0.947
Carcinogencity:	0.007
Eye Corrosion:	0.003
Eye Irritation:	0.117
Respiratory Toxicity:	0.904

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

Natural Product: NPC484077

Natural Product ID:	NPC484077
*Common Name:**	NQIATUZZURIREB-LZGJJGJESA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	NQIATUZZURIREB-LZGJJGJESA-N
Standard InCHI:	InChI=1S/C136H217N47O47S6/c1-9-63(5)104-130(227)171-75(40-62(3)4)118(215)164-69(20-11-13-33-137)113(210)162-70(21-12-14-34-138)116(213)176-86-57-232-233-58-87-126(223)166-74(31-32-93(139)189)108(205)152-48-98(194)159-77(42-94(140)190)109(206)153-49-97(193)158-76(41-67-27-29-68(188)30-28-67)119(216)175-85-56-231-236-61-90(179-121(218)80(45-103(201)202)170-124(221)84(55-187)172-120(217)79(44-102(199)200)169-115(212)72(23-16-36-148-135(143)144)163-114(211)71(165-125(86)222)22-15-35-147-134(141)142)133(230)183-39-19-26-92(183)129(226)173-83(54-186)122(219)157-66(8)107(204)174-88(127(224)181-105(64(6)10-2)131(228)177-87)59-234-235-60-89(132(229)182-38-18-25-91(182)128(225)167-73(117(214)180-104)24-17-37-149-136(145)146)178-106(203)65(7)156-96(192)47-150-95(191)46-151-110(207)78(43-101(197)198)168-123(220)82(53-185)161-100(196)50-154-111(208)81(52-184)160-99(195)51-155-112(85)209/h27-30,62-66,69-92,104-105,184-188H,9-26,31-61,137-138H2,1-8H3,(H2,139,189)(H2,140,190)(H,150,191)(H,151,207)(H,152,205)(H,153,206)(H,154,208)(H,155,209)(H,156,192)(H,157,219)(H,158,193)(H,159,194)(H,160,195)(H,161,196)(H,162,210)(H,163,211)(H,164,215)(H,165,222)(H,166,223)(H,167,225)(H,168,220)(H,169,212)(H,170,221)(H,171,227)(H,172,217)(H,173,226)(H,174,204)(H,175,216)(H,176,213)(H,177,228)(H,178,203)(H,179,218)(H,180,214)(H,181,224)(H,197,198)(H,199,200)(H,201,202)(H4,141,142,147)(H4,143,144,148)(H4,145,146,149)/t63-,64-,65-,66-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,104-,105-/m0/s1
SMILES:	CC[C@H](C)[C@H]1C(=N[C@@H](CC(C)C)C(=N[C@@H](CCCCN)C(=N[C@@H](CCCCN)C(=N[C@H]2CSSC[C@H]3C(=N[C@@H](CCC(=N)O)C(=NCC(=N[C@@H](CC(=N)O)C(=NCC(=N[C@@H](Cc4ccc(cc4)O)C(=N[C@H]4CSSC[C@@H](C(=O)N5CCC[C@H]5C(=N[C@@H](CO)C(=N[C@@H](C)C(=N[C@@H](CSSC[C@@H](C(=O)N5CCC[C@H]5C(=N[C@@H](CCCNC(=N)N)C(=N1)O)O)N=C([C@H](C)N=C(CN=C(CN=C([C@H](CC(=O)O)N=C([C@H](CO)N=C(CN=C([C@H](CO)N=C(CN=C4O)O)O)O)O)O)O)O)O)C(=N[C@@H]([C@@H](C)CC)C(=N3)O)O)O)O)O)N=C([C@H](CC(=O)O)N=C([C@H](CO)N=C([C@H](CC(=O)O)N=C([C@H](CCCNC(=N)N)N=C([C@H](CCCNC(=N)N)N=C2O)O)O)O)O)O)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
NPO11257	Momordica dioica	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30673219]
NPO11257	Momordica dioica	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11257	Momordica dioica	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11257	Momordica dioica	Species	Cucurbitaceae	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

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

☑ 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 NPC484077 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	188
0.1-0.2	1273
0.2-0.3	8463
0.3-0.4	11361
0.4-0.5	18124
0.5-0.6	2577
0.6-0.7	433
0.7-0.8	230
0.8-0.85	21
0.85-0.9	10
0.9-0.95	11
0.95-1	6

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 NPC484077 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	124
0.1-0.2	403
0.2-0.3	841
0.3-0.4	2125
0.4-0.5	4054
0.5-0.6	1382
0.6-0.7	200
0.7-0.8	20
0.8-0.85	1
0.85-0.9	0
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