NPASS Compound

Natural Product: NPC484362

Natural Product ID	NPC484362
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	RFWASKWFTRTSPX-FYSMNOCNSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 388395 0 0 0 0 0 0 0 0999 V2000 -18.9108 -0.7366 2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7800 -1.4970 2.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7798 -2.9078 2.5246 C 0 0 2 0 0 0 0 0 0 0 0 0 -19.0791 -3.6158 2.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6760 -3.7619 3.1829 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.3653 -3.1360 2.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6320 -3.7104 1.9682 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3570 -3.3654 1.4358 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.4012 -1.9608 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2232 -3.4968 2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1730 -2.9709 2.3511 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0056 -2.3243 2.2474 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9196 -3.0089 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3224 -4.5486 2.0741 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3957 -4.2776 3.9324 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 -3.9064 3.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3437 -2.6436 3.1029 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1425 -2.8843 1.7478 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8209 -2.9117 1.2264 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9482 -4.0361 1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 -5.2881 1.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8401 -3.1900 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4411 -2.3129 -1.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 -2.6470 -2.5006 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1800 -1.4014 -3.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2009 -1.8177 -5.0635 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 -0.2696 -6.3811 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 0.5663 -6.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7844 1.7321 -6.1896 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1854 3.0145 -6.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7682 4.0093 -6.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2084 5.2185 -6.5908 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9007 5.9133 -7.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1121 7.2337 -7.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3479 6.1589 -7.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 6.2117 -5.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 6.8564 -5.5917 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 7.7231 -5.3049 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7776 8.9685 -6.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 9.9413 -5.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 9.7347 -6.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 10.6632 -6.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2896 11.8030 -5.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 12.0223 -4.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 11.0732 -5.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 8.0351 -3.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 8.0784 -3.3995 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 8.3110 -2.1904 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6569 9.1017 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 10.5279 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 11.3032 -1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 11.1886 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 6.9561 -1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 6.6558 -1.4674 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 5.5036 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3446 5.7742 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5553 5.0807 1.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 3.6938 1.5128 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7151 2.8775 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 1.2083 0.2570 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 -0.1904 1.7047 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5549 -0.7581 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6323 -1.4514 -0.0152 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1457 -1.4871 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9166 -0.7553 0.2267 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1879 -0.2881 0.4430 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4083 0.0507 1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7284 0.5543 2.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6447 -0.2796 2.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9068 0.1874 3.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2999 1.4747 2.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3540 2.2754 2.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1044 1.8526 1.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5707 1.9446 3.2355 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3316 -1.0486 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0490 -1.7707 0.5505 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1553 -2.6120 0.4431 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9732 -3.8676 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2662 -4.6214 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5702 -5.5499 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7771 -6.2017 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7087 -5.9404 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4115 -5.0032 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1941 -4.3750 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4270 -1.9452 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4616 -2.1125 0.7795 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7534 -1.5535 0.5444 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9019 -0.1914 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2448 0.3631 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0010 0.6409 1.9621 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6927 0.5855 -0.3408 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7801 -2.4861 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4121 -3.5454 1.6409 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1321 -2.1267 0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5529 -1.1541 -1.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -0.9290 -1.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4660 -2.3852 -1.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1193 -2.7678 -0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3636 -3.7742 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7405 -5.0887 0.4350 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7382 -6.2490 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -7.5606 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2625 -6.2107 2.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9318 -5.2882 -0.7174 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2539 -5.4860 -1.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 -5.6845 -3.0101 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3458 -4.6489 -4.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6592 -4.6207 -4.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -5.9162 -5.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2695 -5.7629 -6.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5797 -7.0015 -6.9964 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 -5.8089 -2.5372 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 -6.9406 -2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -7.0898 -1.6146 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7971 -8.5666 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 -9.0157 -0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1775 -6.5330 -2.4669 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 -5.9920 -3.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 -6.0605 -3.3272 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5371 -6.6459 -4.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 -8.0226 -4.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -8.3184 -5.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 -7.5522 -6.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0447 -7.8226 -6.9052 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6725 -4.8535 -3.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 -3.7011 -2.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0674 -3.3172 -2.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -5.2110 -4.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3038 -8.0401 -2.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5974 -5.5183 -2.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3060 -3.6374 1.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4576 3.4423 2.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 3.4801 3.9012 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0272 3.2553 5.2842 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8116 4.5251 5.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2972 4.6042 7.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4537 4.0625 7.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8556 4.2304 8.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0732 4.9758 9.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 5.5496 9.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 5.3516 7.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8485 3.1923 6.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 2.3144 7.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 1.9046 8.0445 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7294 2.7014 9.2824 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1598 2.7320 9.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 4.0783 9.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 4.7309 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 1.5199 7.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 1.3718 6.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 1.3070 7.9225 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 1.6051 9.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 2.5238 8.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 2.0794 7.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9065 0.7531 7.1921 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6761 -0.0237 6.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 -0.2253 5.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 0.2825 5.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 -0.6253 4.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4896 -1.7596 3.8119 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0941 -0.1378 4.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.6856 5.7953 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 4.1921 5.9896 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7804 3.1737 3.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 7.0612 0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 6.1041 -1.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 8.2830 -3.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6375 6.3955 -4.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1122 3.0435 -8.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1869 1.9215 -6.0581 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1018 2.0679 -6.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5381 2.2655 -6.5458 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8621 3.7447 -6.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2155 4.0140 -6.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0984 1.4736 -5.5752 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9154 1.4922 -4.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2133 0.2844 -3.8176 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6388 -0.1608 -3.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0373 -0.5734 -5.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9597 0.4183 -6.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2174 0.2230 -7.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6860 1.5936 -6.3204 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7083 0.3743 -2.5176 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1651 0.4153 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2509 0.5146 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3855 -0.6654 0.6128 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0752 -0.9387 1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8621 0.0490 2.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5198 0.3701 -1.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5857 2.6634 -4.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7322 2.0478 -8.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 -4.4156 -0.6766 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4743 -4.4193 3.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9216 -1.9752 3.4156 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.9355 -3.9610 4.5388 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.3810 -4.2720 5.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2046 -4.3342 6.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8204 -3.3430 7.8007 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.0295 -4.5661 5.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.5174 -0.3515 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.2266 0.1110 2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7331 -1.4414 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0904 -1.5143 4.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8815 -0.9238 2.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5672 -2.9335 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8567 -4.7233 2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7348 -3.4590 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.5305 -3.3249 3.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7698 -4.7559 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1889 -4.1006 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4562 -1.7850 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1391 -1.1974 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6916 -1.8668 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4460 -2.1383 3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2623 -3.0698 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0996 -2.2674 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1046 -4.7952 3.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3219 -3.7040 4.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3839 -2.0911 3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8685 -2.6547 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 -1.9854 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6952 -3.8279 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -3.9308 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3814 -5.3750 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4168 -3.1239 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 -0.6278 -3.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 -1.0888 -3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1277 -0.1585 -7.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 0.9456 -7.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3983 1.6301 -5.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 4.9247 -7.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 5.3617 -8.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 7.8979 -7.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 7.7128 -8.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 6.9663 -8.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5017 7.2324 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8472 6.0700 -8.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 5.5541 -6.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 7.1582 -5.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 8.6405 -7.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 9.4183 -6.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 8.8624 -7.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 10.4783 -6.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 12.5318 -5.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 12.9152 -4.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 11.2487 -4.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 8.8550 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 9.1927 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 8.6419 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 10.6273 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 11.3189 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 12.3525 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 10.8321 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 12.2553 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 11.2018 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 10.7005 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 4.6462 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 5.2066 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 3.7499 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 2.8453 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 3.4482 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -1.2791 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1395 0.2080 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1769 -0.8359 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3093 0.7548 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6487 0.8484 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1202 -0.8342 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4061 -1.2949 3.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6303 -0.4784 3.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6315 3.2974 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3719 2.4765 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1173 1.3767 3.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3727 -2.9907 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7364 -3.6355 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1785 -4.5140 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8362 -5.7443 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0757 -6.9448 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6602 -6.4319 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1331 -4.8018 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9844 -3.6498 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9674 -1.4556 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1262 0.5016 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7310 -0.3487 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9730 1.0381 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4177 1.2549 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8062 -2.8769 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2089 -0.3971 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6275 -1.7255 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4288 -2.5887 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 -5.2225 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6015 -6.1675 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3924 -7.9771 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -8.2897 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -7.4227 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3633 -7.2643 2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2421 -5.7284 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 -5.6330 2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -6.6836 -3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1799 -3.6213 -3.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 -4.7773 -4.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5027 -4.2978 -4.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5352 -3.8373 -5.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 -6.0875 -6.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9732 -6.7820 -4.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0884 -5.5440 -5.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2003 -4.9649 -7.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3869 -6.8467 -7.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7067 -7.8017 -6.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -6.5891 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 -9.1677 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 -8.6974 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -9.7026 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2747 -6.8200 -2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2361 -5.9897 -5.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6722 -6.5845 -4.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 -8.7923 -4.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7912 -8.3008 -5.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 -8.1328 -4.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 -9.4032 -5.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 -6.4848 -6.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9563 -7.9677 -7.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 -8.2515 -6.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 -6.9012 -7.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 -3.9174 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9098 -4.6285 -4.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3003 -7.9609 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2323 -4.7905 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1697 -3.1382 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6621 2.3626 5.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0593 5.3678 5.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 4.7029 4.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0485 3.4830 6.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7632 3.8016 9.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3639 5.1086 10.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3331 6.1231 9.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 5.8235 7.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 0.8731 8.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 2.0511 10.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 1.8011 10.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2592 3.5705 10.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 2.7679 9.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 4.0291 8.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 4.7718 8.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 5.4507 10.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 3.9810 11.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1407 5.2580 10.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 2.0843 9.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 0.6422 9.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 2.2611 9.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 3.5412 8.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 2.0798 6.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 2.8392 6.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 0.1156 7.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9856 1.2845 4.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2625 0.1756 6.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9438 -0.6397 4.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -1.6104 5.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 4.1372 6.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 2.5841 3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8343 7.1513 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7894 5.0891 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6971 7.7355 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2952 6.3414 -3.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6633 3.5905 -8.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1221 1.9927 -7.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3862 4.2856 -7.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4975 4.2201 -5.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6519 3.4673 -7.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6329 -0.5776 -4.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8307 -0.9984 -3.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3334 0.6889 -3.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3971 -1.4855 -5.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0806 -1.0031 -5.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0905 2.0040 -7.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3705 1.4359 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1958 0.5271 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5265 1.0203 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1943 1.0628 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1135 3.5081 -3.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1651 1.3510 -8.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 -4.5084 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9500 -4.3407 4.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9329 -1.8490 3.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2898 -4.1976 6.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1283 -5.3491 7.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5948 -2.4246 7.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6459 -3.2371 8.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5922 -5.1819 4.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 2 3 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 3 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 32 36 1 0 36 37 2 3 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 38 46 1 0 46 47 2 3 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 48 53 1 0 53 54 2 3 54 55 1 0 55 56 1 0 56 57 2 3 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 2 3 65 66 1 0 66 67 1 0 67 68 1 0 68 69 2 0 69 70 1 0 70 71 2 0 71 72 1 0 72 73 2 0 71 74 1 0 66 75 1 0 75 76 2 3 76 77 1 0 77 78 1 0 78 79 1 0 79 80 2 0 80 81 1 0 81 82 2 0 82 83 1 0 83 84 2 0 77 85 1 0 85 86 2 3 86 87 1 0 87 88 1 0 88 89 1 0 89 90 2 3 89 91 1 0 87 92 1 0 92 93 2 0 92 94 1 0 85 95 1 0 75 96 1 0 64 97 1 0 63 98 1 0 98 99 2 3 99100 1 0 100101 1 0 101102 1 0 101103 1 0 100104 1 0 104105 2 3 105106 1 0 106107 1 0 107108 1 0 108109 1 0 109110 1 0 110111 1 0 106112 1 0 112113 2 3 113114 1 0 114115 1 0 115116 1 0 114117 1 0 117118 2 3 118119 1 0 119120 1 0 120121 1 0 121122 1 0 122123 1 0 123124 1 0 119125 1 0 125126 2 3 126127 1 0 118128 1 0 113129 1 0 105130 1 0 99131 1 0 58132 1 0 132133 2 3 133134 1 0 134135 1 0 135136 1 0 136137 2 0 137138 1 0 138139 2 0 139140 1 0 140141 2 0 134142 1 0 142143 2 3 143144 1 0 144145 1 0 145146 1 0 145147 1 0 147148 1 0 144149 1 0 149150 2 0 149151 1 0 151152 1 0 152153 1 0 153154 1 0 154155 1 0 155156 1 0 156157 2 3 157158 1 0 158159 1 0 159160 2 3 159161 1 0 156162 1 0 142163 1 0 132164 1 0 56165 1 0 53166 1 0 46167 1 0 36168 1 0 30169 1 0 29170 1 0 170171 2 3 171172 1 0 172173 1 0 173174 1 0 172175 1 0 175176 2 3 176177 1 0 177178 1 0 178179 1 0 179180 1 0 180181 2 0 180182 1 0 177183 1 0 183184 2 3 184185 1 0 185186 1 0 186187 2 3 187188 1 0 184189 1 0 176190 1 0 171191 1 0 22192 1 0 10193 1 0 6194 1 0 5195 1 0 195196 2 3 196197 1 0 197198 1 0 196199 1 0 187 12 1 0 160 17 1 0 126 24 1 0 141136 1 0 155151 1 0 45 40 1 0 73 68 1 0 84 79 1 0 1200 1 0 1201 1 0 1202 1 0 2203 1 0 2204 1 0 3205 1 6 4206 1 0 4207 1 0 4208 1 0 5209 1 6 8210 1 6 9211 1 0 9212 1 0 9213 1 0 12214 1 1 13215 1 0 13216 1 0 16217 1 0 16218 1 0 17219 1 6 18220 1 0 19221 1 6 20222 1 0 20223 1 0 21224 1 0 24225 1 6 25226 1 0 25227 1 0 28228 1 0 28229 1 0 29230 1 1 32231 1 6 33232 1 0 34233 1 0 34234 1 0 34235 1 0 35236 1 0 35237 1 0 35238 1 0 38239 1 6 39240 1 0 39241 1 0 41242 1 0 42243 1 0 43244 1 0 44245 1 0 45246 1 0 48247 1 6 49248 1 0 49249 1 0 50250 1 0 51251 1 0 51252 1 0 51253 1 0 52254 1 0 52255 1 0 52256 1 0 55257 1 0 55258 1 0 58259 1 1 59260 1 0 59261 1 0 62262 1 0 62263 1 0 63264 1 6 66265 1 6 67266 1 0 67267 1 0 69268 1 0 70269 1 0 72270 1 0 73271 1 0 74272 1 0 77273 1 1 78274 1 0 78275 1 0 80276 1 0 81277 1 0 82278 1 0 83279 1 0 84280 1 0 87281 1 6 88282 1 0 88283 1 0 90284 1 0 91285 1 0 94286 1 0 95287 1 0 96288 1 0 97289 1 0 100290 1 1 101291 1 0 102292 1 0 102293 1 0 102294 1 0 103295 1 0 103296 1 0 103297 1 0 106298 1 6 107299 1 0 107300 1 0 108301 1 0 108302 1 0 109303 1 0 109304 1 0 110305 1 0 110306 1 0 111307 1 0 111308 1 0 114309 1 1 115310 1 0 115311 1 0 116312 1 0 119313 1 1 120314 1 0 120315 1 0 121316 1 0 121317 1 0 122318 1 0 122319 1 0 123320 1 0 123321 1 0 124322 1 0 124323 1 0 127324 1 0 128325 1 0 129326 1 0 130327 1 0 131328 1 0 134329 1 6 135330 1 0 135331 1 0 137332 1 0 138333 1 0 139334 1 0 140335 1 0 141336 1 0 144337 1 1 145338 1 1 146339 1 0 146340 1 0 146341 1 0 147342 1 0 147343 1 0 148344 1 0 148345 1 0 148346 1 0 152347 1 0 152348 1 0 153349 1 0 153350 1 0 154351 1 0 154352 1 0 155353 1 1 158354 1 0 158355 1 0 161356 1 0 162357 1 0 163358 1 0 164359 1 0 165360 1 0 166361 1 0 167362 1 0 168363 1 0 169364 1 0 172365 1 6 173366 1 0 173367 1 0 174368 1 0 177369 1 6 178370 1 0 178371 1 0 179372 1 0 179373 1 0 182374 1 0 185375 1 0 185376 1 0 188377 1 0 189378 1 0 190379 1 0 191380 1 0 192381 1 0 193382 1 0 194383 1 0 197384 1 0 197385 1 0 198386 1 0 198387 1 0 199388 1 0 M END

Standard InCHIKey	RFWASKWFTRTSPX-FYSMNOCNSA-N
Standard InCHI	InChI=1S/C127H189N31O35S6/c1-12-68(9)103(154-96(164)52-130)125(190)135-70(11)105(170)149-88-59-198-199-64-95-136-85(56-159)115(180)150-90-61-195-197-63-92(151-117(182)87(58-161)148-109(174)78(41-42-100(168)169)137-97(165)53-133-107(88)172)121(186)156-101(66(5)6)123(188)145-82(48-72-30-19-15-20-31-72)112(177)141-79(46-65(3)4)106(171)132-54-98(166)138-89(118(183)144-83(49-73-32-21-16-22-33-73)114(179)157-104(69(10)13-2)126(191)158-45-27-36-93(158)122(187)134-55-99(167)153-95)60-194-196-62-91(152-124(189)102(67(7)8)155-110(175)77(35-24-26-44-129)139-116(181)86(57-160)147-108(173)76(140-119(90)184)34-23-25-43-128)120(185)143-81(50-74-37-39-75(162)40-38-74)111(176)142-80(47-71-28-17-14-18-29-71)113(178)146-84(127(192)193)51-94(131)163/h14-22,28-33,37-40,65-70,76-93,95,101-104,136,159-162H,12-13,23-27,34-36,41-64,128-130H2,1-11H3,(H2,131,163)(H,132,171)(H,133,172)(H,134,187)(H,135,190)(H,137,165)(H,138,166)(H,139,181)(H,140,184)(H,141,177)(H,142,176)(H,143,185)(H,144,183)(H,145,188)(H,146,178)(H,147,173)(H,148,174)(H,149,170)(H,150,180)(H,151,182)(H,152,189)(H,153,167)(H,154,164)(H,155,175)(H,156,186)(H,157,179)(H,168,169)(H,192,193)/t68-,69-,70-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,95+,101-,102-,103-,104-/m0/s1
SMILES	CC[C@H](C)[C@@H](C(=N[C@@H](C)C(=N[C@H]1CSSC[C@@H]2N[C@@H](CO)C(=N[C@H]3CSSC[C@@H](C(=N[C@@H](C(C)C)C(=N[C@@H](Cc4ccccc4)C(=N[C@@H](CC(C)C)C(=NCC(=N[C@@H](CSSC[C@@H](C(=N[C@@H](Cc4ccc(cc4)O)C(=N[C@@H](Cc4ccccc4)C(=N[C@@H](CC(=N)O)C(=O)O)O)O)O)N=C([C@H](C(C)C)N=C([C@H](CCCCN)N=C([C@H](CO)N=C([C@H](CCCCN)N=C3O)O)O)O)O)C(=N[C@@H](Cc3ccccc3)C(=N[C@@H]([C@@H](C)CC)C(=O)N3CCC[C@H]3C(=NCC(=N2)O)O)O)O)O)O)O)O)O)N=C([C@H](CO)N=C([C@H](CCC(=O)O)N=C(CN=C1O)O)O)O)O)O)O)N=C(CN)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	2900.23	Volume:	2788.212 ? Van der Waals volume.
Dense:	1.04	LogP:	-4.949 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-0.54 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.864 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	45.0	Rigid Bonds:	115.0
TPSA:	1124.75 ? Topological Polar Surface Area.	H-Bond Acceptor:	66.0
H-Bond Donor:	40.0	Rings:	9.0
Heavy Atoms:	72.0

MedChem Properties

QED Drug-Likeness Score:	0.006	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	9.774	Fsp³:	0.583
MCE-18:	291.144 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.333	Fluc inhibitor:	0.336 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.258 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.34 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.77	Promiscuous compounds:	0.219

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.193	MDCK Permeability:	-5.539
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.999
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.379
Plasma Protein Binding (PPB):	9.678%	Volume Distribution (VD):	-0.589
Fu:	131.646% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.002	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.078	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.0 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-3.749

Half-life (T1/2):

9.888

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	1.0	Drug-induced Liver Injury (DILI):	1.0
AMES Toxicity:	0.0	Rat Oral Acute Toxicity:	0.995
Maximum Recommended Daily Dose:	0.677	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.959
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.351	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	-0.345 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.441 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.731 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.22 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO31475	Palicourea rigida	Species	Rubiaceae	Eukaryota	n.a.	root	n.a.	PMID[26927220]
NPO31475	Palicourea rigida	Species	Rubiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[26927220]
NPO31475	Palicourea rigida	Species	Rubiaceae	Eukaryota	n.a.	flower	n.a.	PMID[26927220]
NPO31475	Palicourea rigida	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27809507]
NPO31475	Palicourea rigida	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

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	Organism Name	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
IC50	1

Activity Type	# Activity
Cell line	1

Molecular-level activity

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

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	7770.0	nM	PMID[27809507]

In vivo activity

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

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC484362 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	29509
0.1-0.2	19369
0.2-0.3	668
0.3-0.4	204
0.4-0.5	61
0.5-0.6	24
0.6-0.7	20
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8092	Intermediate Similarity	NPC485114
0.7669	Intermediate Similarity	NPC482981
0.7118	Intermediate Similarity	NPC484365
0.6941	Remote Similarity	NPC477632
0.6941	Remote Similarity	NPC486505
0.6882	Remote Similarity	NPC486507
0.6882	Remote Similarity	NPC485115
0.6591	Remote Similarity	NPC484964
0.6536	Remote Similarity	NPC484363
0.6484	Remote Similarity	NPC486515
0.6463	Remote Similarity	NPC485116
0.64	Remote Similarity	NPC484963
0.6364	Remote Similarity	NPC485246
0.6313	Remote Similarity	NPC485243
0.6237	Remote Similarity	NPC486506
0.6237	Remote Similarity	NPC485247
0.6237	Remote Similarity	NPC486514
0.6236	Remote Similarity	NPC485245
0.6216	Remote Similarity	NPC477635
0.6215	Remote Similarity	NPC484364
0.6146	Remote Similarity	NPC329843
0.6096	Remote Similarity	NPC484965
0.6056	Remote Similarity	NPC484078
0.599	Remote Similarity	NPC486517
0.5846	Remote Similarity	NPC477634
0.5795	Remote Similarity	NPC477633
0.5744	Remote Similarity	NPC485244
0.5674	Remote Similarity	NPC485113
0.5637	Remote Similarity	NPC479082
0.5628	Remote Similarity	NPC480595
0.5585	Remote Similarity	NPC489217
0.5539	Remote Similarity	NPC479083
0.5519	Remote Similarity	NPC486513
0.5365	Remote Similarity	NPC479141
0.535	Remote Similarity	NPC489215
0.5312	Remote Similarity	NPC61004
0.5283	Remote Similarity	NPC480596
0.5251	Remote Similarity	NPC479131
0.5243	Remote Similarity	NPC481408
0.5224	Remote Similarity	NPC489216
0.5192	Remote Similarity	NPC489512
0.5179	Remote Similarity	NPC479140
0.515	Remote Similarity	NPC480440
0.5137	Remote Similarity	NPC479130
0.5137	Remote Similarity	NPC485242
0.5137	Remote Similarity	NPC479129
0.5084	Remote Similarity	NPC482856

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC484362 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4480
0.1-0.2	4523
0.2-0.3	132
0.3-0.4	15
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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