NPASS Compound

Structure

NPC471024 OpenBabel07101718222D 194206 0 0 1 0 0 0 0 0999 V2000 -13.7895 -17.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6184 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8947 -7.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 10.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1316 -2.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 2.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5460 -2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8947 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5132 -11.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.2697 -5.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9605 -7.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7895 -16.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7566 1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7566 -7.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 10.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.2697 -2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0329 2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6513 -16.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8947 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6184 -7.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 9.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6513 -15.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0329 1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5132 -14.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7566 -6.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0471 6.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3750 -15.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6184 -5.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4075 7.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8947 -5.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3875 5.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4803 -6.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 7.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2368 -14.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0329 -6.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3875 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3750 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3421 -2.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4803 -7.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 9.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3750 -2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2368 -0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3421 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4803 -3.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3421 -5.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 8.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 -5.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0471 3.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2368 -13.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2368 -2.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0987 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4803 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6184 -2.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3421 -7.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 8.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2039 -6.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 7.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -6.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4075 2.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0987 -13.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9605 -2.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7566 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9605 -3.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8947 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.4079 -7.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3421 -10.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 6.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 -2.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.4079 -2.9855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0329 1.4928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.5132 -10.9469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8618 1.4928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -22.4079 -5.9710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4474 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.9605 -8.9565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8618 -0.4976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.0987 -2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6184 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2039 -7.4638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7237 7.3757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -22.4079 -8.9565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2039 -10.4493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9801 5.6782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5855 -3.4831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4474 -5.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0987 -12.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.8224 -4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0329 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.2697 -9.4541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.0658 -10.9469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9801 4.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -23.2697 -10.4493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9276 -10.4493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1182 4.1854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.3750 -9.4541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7237 -4.9758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -22.4079 -10.9469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.5132 -8.9565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8618 -4.4783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5855 1.4928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -20.6842 -6.9662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4474 -1.9903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.3750 -10.4493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7237 0.9952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -21.5460 -5.4734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3092 -0.4976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -19.8224 -9.4541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8618 -1.4928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5855 -4.4783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -20.6842 -5.9710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3092 -1.4928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9276 -9.4541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7436 4.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5855 2.4879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -19.8224 -10.4493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.9903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -18.9605 -10.9469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8618 -1.4928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -22.4079 -3.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6513 -9.4541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -21.5460 -10.4493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8618 -3.4831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -21.5460 -7.4638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5855 -1.4928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7237 2.9855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0658 -8.9565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7436 5.6782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -18.0987 -10.4493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8618 -0.4976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -23.2697 -7.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4803 -10.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 7.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -3.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -6.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8860 1.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.2368 -11.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 -1.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.6842 -3.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0329 -0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.1316 -8.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0658 -11.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 4.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.1316 -10.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7895 -10.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 3.1903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.2368 -8.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 -5.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.4079 -11.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5132 -7.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 0.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.8224 -7.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -2.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.2697 -4.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 1.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6513 -10.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.4079 -6.9662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 2.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.0987 -9.4541 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 -12.0658 -7.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 6.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.5460 -9.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2039 -9.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 6.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 -2.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 -4.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.8224 -5.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 -1.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 2.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.9605 -11.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 -1.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.5460 -4.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.2368 -10.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.5460 -8.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 -1.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7895 -8.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 3.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.6842 -10.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 77 1 0 0 0 0 20 78 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 35 1 0 0 0 0 30 34 1 0 0 0 0 30 36 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 51 1 0 0 0 0 38 52 1 0 0 0 0 39 55 1 0 0 0 0 40 56 1 0 0 0 0 41 53 1 0 0 0 0 42 54 1 0 0 0 0 43 47 2 0 0 0 0 43 48 1 0 0 0 0 44 49 2 0 0 0 0 44 50 1 0 0 0 0 45 61 1 0 0 0 0 46 62 1 0 0 0 0 47 57 1 0 0 0 0 48 58 2 0 0 0 0 49 59 1 0 0 0 0 50 60 2 0 0 0 0 51 63 1 0 0 0 0 52 64 1 0 0 0 0 53 65 1 0 0 0 0 54 66 1 0 0 0 0 55 67 1 0 0 0 0 56 68 1 0 0 0 0 57 85 2 0 0 0 0 58 85 1 0 0 0 0 59 86 2 0 0 0 0 60 86 1 0 0 0 0 63 87 1 0 0 0 0 64 88 1 0 0 0 0 65 93 1 0 0 0 0 66 94 1 0 0 0 0 67 95 1 0 0 0 0 68 96 1 0 0 0 0 69 71 2 0 0 0 0 69 85 1 0 0 0 0 70 72 2 0 0 0 0 70 86 1 0 0 0 0 71 97 1 0 0 0 0 72 98 1 0 0 0 0 73141 1 0 0 0 0 74142 1 0 0 0 0 75143 1 0 0 0 0 76144 1 0 0 0 0 77 7 1 6 0 0 0 77129 1 0 0 0 0 78 8 1 6 0 0 0 78130 1 0 0 0 0 79 9 1 1 0 0 0 79113 1 0 0 0 0 79167 1 0 0 0 0 80 10 1 1 0 0 0 80114 1 0 0 0 0 80170 1 0 0 0 0 81 11 1 1 0 0 0 81115 1 0 0 0 0 81168 1 0 0 0 0 82 12 1 1 0 0 0 82116 1 0 0 0 0 82169 1 0 0 0 0 83 13 1 6 0 0 0 83117 1 0 0 0 0 83171 1 0 0 0 0 84 14 1 1 0 0 0 84118 1 0 0 0 0 84172 1 0 0 0 0 87 61 1 6 0 0 0 87173 1 0 0 0 0 88 62 1 6 0 0 0 88174 1 0 0 0 0 89 73 1 1 0 0 0 89 99 1 0 0 0 0 89175 1 0 0 0 0 90 74 1 6 0 0 0 90100 1 0 0 0 0 90176 1 0 0 0 0 91 75 1 6 0 0 0 91101 1 0 0 0 0 91177 1 0 0 0 0 92 76 1 1 0 0 0 92119 1 0 0 0 0 92178 1 0 0 0 0 93145 2 0 0 0 0 93179 1 0 0 0 0 94146 2 0 0 0 0 94182 1 0 0 0 0 95147 2 0 0 0 0 95183 1 0 0 0 0 96148 2 0 0 0 0 96184 1 0 0 0 0 97149 2 0 0 0 0 97180 1 0 0 0 0 98150 2 0 0 0 0 98181 1 0 0 0 0 99102 1 0 0 0 0 99151 1 6 0 0 0 100103 1 0 0 0 0 100152 1 1 0 0 0 101104 1 0 0 0 0 101153 1 1 0 0 0 102107 1 0 0 0 0 102154 1 1 0 0 0 103122 1 0 0 0 0 103155 1 6 0 0 0 104123 1 0 0 0 0 104156 1 6 0 0 0 105108 1 0 0 0 0 105113 1 0 0 0 0 105157 1 1 0 0 0 106109 1 0 0 0 0 106119 1 0 0 0 0 106158 1 1 0 0 0 107132 1 0 0 0 0 107159 1 6 0 0 0 108131 1 0 0 0 0 108160 1 1 0 0 0 109133 1 0 0 0 0 109161 1 6 0 0 0 110114 1 0 0 0 0 110124 1 0 0 0 0 110162 1 1 0 0 0 111120 1 0 0 0 0 111134 1 0 0 0 0 111163 1 1 0 0 0 112121 1 0 0 0 0 112135 1 0 0 0 0 112164 1 1 0 0 0 113187 1 6 0 0 0 114188 1 6 0 0 0 115120 1 0 0 0 0 115185 1 6 0 0 0 116121 1 0 0 0 0 116186 1 6 0 0 0 117125 1 0 0 0 0 117189 1 1 0 0 0 118126 1 0 0 0 0 118190 1 6 0 0 0 119179 1 6 0 0 0 120180 1 1 0 0 0 121181 1 1 0 0 0 122137 1 0 0 0 0 122191 1 1 0 0 0 123138 1 0 0 0 0 123192 1 1 0 0 0 124136 1 0 0 0 0 124182 1 1 0 0 0 125127 1 0 0 0 0 125193 1 6 0 0 0 126128 1 0 0 0 0 126194 1 1 0 0 0 127139 1 0 0 0 0 127183 1 6 0 0 0 128140 1 0 0 0 0 128184 1 1 0 0 0 129165 2 0 0 0 0 129185 1 0 0 0 0 130166 2 0 0 0 0 130186 1 0 0 0 0 131167 1 0 0 0 0 131191 1 6 0 0 0 132175 1 0 0 0 0 132193 1 1 0 0 0 133178 1 0 0 0 0 133194 1 1 0 0 0 134168 1 0 0 0 0 134189 1 6 0 0 0 135169 1 0 0 0 0 135190 1 6 0 0 0 136170 1 6 0 0 0 136192 1 0 0 0 0 137173 1 6 0 0 0 137176 1 0 0 0 0 138174 1 6 0 0 0 138177 1 0 0 0 0 139171 1 0 0 0 0 139187 1 1 0 0 0 140172 1 0 0 0 0 140188 1 6 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	2769.48
Volume:	2751.249
LogP:	13.459
LogD:	5.726
LogS:	-3.663
# Rotatable Bonds:	76
TPSA:	759.14
# H-Bond Aceptor:	54
# H-Bond Donor:	18
# Rings:	13
# Heavy Atoms:	54

MedChem Properties

QED Drug-Likeness Score:	0.013
Synthetic Accessibility Score:	9.332
Fsp3:	0.829
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:	-5.271
MDCK Permeability:	0.00028264077263884246
Pgp-inhibitor:	0.99
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	0.0
30% Bioavailability (F30%):	0.778

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0
Plasma Protein Binding (PPB):	105.1747055053711%
Volume Distribution (VD):	-0.249
Pgp-substrate:	4.837639331817627%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.004
CYP2C19-inhibitor:	0.002
CYP2C19-substrate:	0.02
CYP2C9-inhibitor:	0.025
CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.429
CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.458
CYP3A4-substrate:	0.002

ADMET: Excretion

Clearance (CL):	-1.467
Half-life (T1/2):	0.01

ADMET: Toxicity

hERG Blockers:	0.818
Human Hepatotoxicity (H-HT):	0.922
Drug-inuced Liver Injury (DILI):	0.868
AMES Toxicity:	0.045
Rat Oral Acute Toxicity:	0.488
Maximum Recommended Daily Dose:	0.0
Skin Sensitization:	0.977
Carcinogencity:	0.016
Eye Corrosion:	0.003
Eye Irritation:	0.001
Respiratory Toxicity:	0.019

Download Data

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

Natural Product: NPC471024

Natural Product ID:	NPC471024
*Common Name:**	Purgin Ii
IUPAC Name:	n.a.
Synonyms:	Purgin II
Standard InCHIKey:	KBURMVDNPRIDQL-RBNNPITQSA-N
Standard InCHI:	InChI=1S/C140H224O54/c1-15-21-25-27-31-39-55-67-95(147)183-127-125(193-132-107(159)102(154)99(151)89(73-141)175-132)117(189-134-111(163)120(115(81(11)168-134)185-129(165)77(7)19-5)180-97(149)71-69-85-57-47-43-48-58-85)83(13)171-139(127)187-113-79(9)167-131(108(160)105(113)157)191-122-103(155)100(152)90(74-142)176-137(122)173-87(61-45-23-17-3)63-51-37-33-29-35-41-53-65-93(145)179-119-92(76-144)178-133(109(161)106(119)158)194-126-118(190-135-112(164)121(116(82(12)169-135)186-130(166)78(8)20-6)181-98(150)72-70-86-59-49-44-50-60-86)84(14)172-140(128(126)184-96(148)68-56-40-32-28-26-22-16-2)188-114-80(10)170-136-124(110(114)162)182-94(146)66-54-42-36-30-34-38-52-64-88(62-46-24-18-4)174-138-123(192-136)104(156)101(153)91(75-143)177-138/h43-44,47-50,57-60,69-72,77-84,87-92,99-128,131-144,151-164H,15-42,45-46,51-56,61-68,73-76H2,1-14H3/b71-69+,72-70+/t77-,78-,79-,80-,81-,82-,83-,84-,87-,88-,89+,90+,91+,92+,99+,100+,101+,102-,103-,104-,105-,106+,107+,108+,109+,110+,111+,112+,113-,114-,115-,116-,117-,118-,119+,120-,121-,122+,123+,124+,125+,126+,127+,128+,131-,132-,133-,134-,135-,136-,137+,138+,139-,140-/m0/s1
SMILES:	CCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC(=O)CCCCCCCCC[C@@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)CCCCCCCCC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)/C=C/c1ccccc1)OC(=O)[C@H](CC)C)O)O)CCCCC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)/C=C/c1ccccc1)OC(=O)[C@H](CC)C)C)O[C@H]1[C@H](C)O[C@@H]2[C@@H]([C@@H]1O)OC(=O)CCCCCCCCC[C@@H](O[C@H]1[C@H](O2)[C@@H](O)[C@@H]([C@H](O1)CO)O)CCCCC
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL2336636
PubChem CID:	71720744
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0003918] Saccharolipids

*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
NPO19106	Ipomoea purga	Species	Convolvulaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[21446661]
NPO19106	Ipomoea purga	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23273047]
NPO19106	Ipomoea purga	Species	Convolvulaceae	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
IC50	2
Others	3

Activity Type	# Activity
Cell Line	3
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	FC	>	73.4	n.a.	PMID[538011]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	25.0	ug.mL-1	PMID[538011]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	FC	>	2140.6	n.a.	PMID[538011]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	FC	>	1687.5	n.a.	PMID[538011]

☑ 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 NPC471024 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	273
0.1-0.2	987
0.2-0.3	2380
0.3-0.4	6437
0.4-0.5	12303
0.5-0.6	14848
0.6-0.7	4754
0.7-0.8	651
0.8-0.85	36
0.85-0.9	10
0.9-0.95	1
0.95-1	17

Similarity Score	Similarity Level	Natural Product ID
0.9917	High Similarity	NPC471025
0.9835	High Similarity	NPC35338
0.9835	High Similarity	NPC290276
0.9835	High Similarity	NPC198918
0.9835	High Similarity	NPC124878
0.9835	High Similarity	NPC10121
0.9835	High Similarity	NPC10883
0.9835	High Similarity	NPC63404
0.9835	High Similarity	NPC231888
0.9835	High Similarity	NPC204214
0.9835	High Similarity	NPC92283
0.9752	High Similarity	NPC77651
0.9752	High Similarity	NPC28069
0.9669	High Similarity	NPC162925
0.9669	High Similarity	NPC87153
0.9512	High Similarity	NPC147032
0.92	High Similarity	NPC471026
0.9032	High Similarity	NPC141970
0.9032	High Similarity	NPC140561
0.8828	High Similarity	NPC231627
0.876	High Similarity	NPC237182
0.876	High Similarity	NPC226101
0.8759	High Similarity	NPC40085
0.8759	High Similarity	NPC264270
0.871	High Similarity	NPC476096
0.8686	High Similarity	NPC111466
0.8682	High Similarity	NPC148026
0.8613	High Similarity	NPC284957
0.8605	High Similarity	NPC114096
0.855	High Similarity	NPC11025
0.8512	High Similarity	NPC470825
0.8372	Intermediate Similarity	NPC473881
0.8346	Intermediate Similarity	NPC289415
0.8346	Intermediate Similarity	NPC319995
0.8333	Intermediate Similarity	NPC301857
0.8309	Intermediate Similarity	NPC263829
0.8308	Intermediate Similarity	NPC57607
0.8264	Intermediate Similarity	NPC184633
0.8168	Intermediate Similarity	NPC244454
0.8143	Intermediate Similarity	NPC475513
0.8143	Intermediate Similarity	NPC473755
0.814	Intermediate Similarity	NPC229600
0.8108	Intermediate Similarity	NPC477467
0.808	Intermediate Similarity	NPC474641
0.8074	Intermediate Similarity	NPC17567
0.8041	Intermediate Similarity	NPC477472
0.8041	Intermediate Similarity	NPC477470
0.8041	Intermediate Similarity	NPC477474
0.8029	Intermediate Similarity	NPC322503
0.8029	Intermediate Similarity	NPC470143
0.8016	Intermediate Similarity	NPC29607
0.8015	Intermediate Similarity	NPC235294
0.8015	Intermediate Similarity	NPC46137
0.7987	Intermediate Similarity	NPC477736
0.7984	Intermediate Similarity	NPC43584
0.7972	Intermediate Similarity	NPC64195
0.7945	Intermediate Similarity	NPC329657
0.7941	Intermediate Similarity	NPC305162
0.7933	Intermediate Similarity	NPC477623
0.7929	Intermediate Similarity	NPC469364
0.7929	Intermediate Similarity	NPC65262
0.7929	Intermediate Similarity	NPC101686
0.7919	Intermediate Similarity	NPC477735
0.7905	Intermediate Similarity	NPC106818
0.7902	Intermediate Similarity	NPC205864
0.7902	Intermediate Similarity	NPC476380
0.7902	Intermediate Similarity	NPC476381
0.7902	Intermediate Similarity	NPC476397
0.7902	Intermediate Similarity	NPC298257
0.7902	Intermediate Similarity	NPC96795
0.7902	Intermediate Similarity	NPC476378
0.7902	Intermediate Similarity	NPC269141
0.7902	Intermediate Similarity	NPC76406
0.7902	Intermediate Similarity	NPC175214
0.7902	Intermediate Similarity	NPC476384
0.7902	Intermediate Similarity	NPC119537
0.7902	Intermediate Similarity	NPC247032
0.7902	Intermediate Similarity	NPC112
0.7902	Intermediate Similarity	NPC476375
0.7902	Intermediate Similarity	NPC264632
0.7899	Intermediate Similarity	NPC38420
0.7899	Intermediate Similarity	NPC136608
0.7895	Intermediate Similarity	NPC475464
0.7895	Intermediate Similarity	NPC473797
0.7895	Intermediate Similarity	NPC473641
0.7895	Intermediate Similarity	NPC475437
0.7895	Intermediate Similarity	NPC475505
0.7895	Intermediate Similarity	NPC475300
0.7883	Intermediate Similarity	NPC225384
0.7883	Intermediate Similarity	NPC138777
0.7883	Intermediate Similarity	NPC246869
0.7877	Intermediate Similarity	NPC475447
0.7877	Intermediate Similarity	NPC476092
0.7877	Intermediate Similarity	NPC70236
0.7877	Intermediate Similarity	NPC475218
0.7867	Intermediate Similarity	NPC476784
0.7857	Intermediate Similarity	NPC475175
0.7857	Intermediate Similarity	NPC475531
0.7857	Intermediate Similarity	NPC471345
0.7857	Intermediate Similarity	NPC475198
0.7852	Intermediate Similarity	NPC87403
0.7851	Intermediate Similarity	NPC469527
0.7847	Intermediate Similarity	NPC471028
0.7838	Intermediate Similarity	NPC69425
0.7832	Intermediate Similarity	NPC148080
0.7832	Intermediate Similarity	NPC469623
0.7829	Intermediate Similarity	NPC475536
0.7829	Intermediate Similarity	NPC165234
0.782	Intermediate Similarity	NPC138798
0.781	Intermediate Similarity	NPC475478
0.7808	Intermediate Similarity	NPC474564
0.7801	Intermediate Similarity	NPC475195
0.7792	Intermediate Similarity	NPC473468
0.7792	Intermediate Similarity	NPC473557
0.7792	Intermediate Similarity	NPC475567
0.7778	Intermediate Similarity	NPC293154
0.7762	Intermediate Similarity	NPC476377
0.7762	Intermediate Similarity	NPC47471
0.7761	Intermediate Similarity	NPC145287
0.7756	Intermediate Similarity	NPC477471
0.7756	Intermediate Similarity	NPC477473
0.7756	Intermediate Similarity	NPC477466
0.7756	Intermediate Similarity	NPC477469
0.7755	Intermediate Similarity	NPC469448
0.774	Intermediate Similarity	NPC229505
0.7737	Intermediate Similarity	NPC27712
0.7737	Intermediate Similarity	NPC473443
0.7721	Intermediate Similarity	NPC288416
0.7714	Intermediate Similarity	NPC169398
0.7708	Intermediate Similarity	NPC265648
0.7708	Intermediate Similarity	NPC222433
0.7698	Intermediate Similarity	NPC30563
0.7692	Intermediate Similarity	NPC473799
0.7692	Intermediate Similarity	NPC475530
0.7667	Intermediate Similarity	NPC469422
0.7667	Intermediate Similarity	NPC469398
0.7664	Intermediate Similarity	NPC225103
0.7655	Intermediate Similarity	NPC478250
0.7655	Intermediate Similarity	NPC469367
0.7651	Intermediate Similarity	NPC257970
0.7651	Intermediate Similarity	NPC470927
0.7647	Intermediate Similarity	NPC267733
0.7647	Intermediate Similarity	NPC276047
0.7643	Intermediate Similarity	NPC28637
0.7639	Intermediate Similarity	NPC134405
0.7639	Intermediate Similarity	NPC476385
0.7635	Intermediate Similarity	NPC23677
0.7632	Intermediate Similarity	NPC319404
0.7626	Intermediate Similarity	NPC80599
0.7626	Intermediate Similarity	NPC478255
0.7622	Intermediate Similarity	NPC205195
0.7622	Intermediate Similarity	NPC81515
0.7622	Intermediate Similarity	NPC64141
0.7622	Intermediate Similarity	NPC472350
0.7622	Intermediate Similarity	NPC197316
0.7622	Intermediate Similarity	NPC68092
0.7622	Intermediate Similarity	NPC89105
0.7622	Intermediate Similarity	NPC476383
0.7619	Intermediate Similarity	NPC276061
0.7619	Intermediate Similarity	NPC212808
0.7619	Intermediate Similarity	NPC474148
0.7609	Intermediate Similarity	NPC472388
0.7603	Intermediate Similarity	NPC296954
0.7603	Intermediate Similarity	NPC296659
0.7603	Intermediate Similarity	NPC202391
0.7603	Intermediate Similarity	NPC196063
0.7603	Intermediate Similarity	NPC300894
0.7603	Intermediate Similarity	NPC141455
0.7591	Intermediate Similarity	NPC106677
0.7591	Intermediate Similarity	NPC230331
0.7584	Intermediate Similarity	NPC94871
0.7584	Intermediate Similarity	NPC470933
0.7584	Intermediate Similarity	NPC473427
0.7584	Intermediate Similarity	NPC259347
0.7584	Intermediate Similarity	NPC476386
0.7584	Intermediate Similarity	NPC471062
0.7584	Intermediate Similarity	NPC306890
0.7584	Intermediate Similarity	NPC476398
0.7574	Intermediate Similarity	NPC470816
0.7571	Intermediate Similarity	NPC159811
0.7568	Intermediate Similarity	NPC175275
0.7564	Intermediate Similarity	NPC246024
0.7552	Intermediate Similarity	NPC260425
0.7552	Intermediate Similarity	NPC476376
0.755	Intermediate Similarity	NPC34066
0.7548	Intermediate Similarity	NPC295408
0.7548	Intermediate Similarity	NPC150893
0.7548	Intermediate Similarity	NPC329960
0.7536	Intermediate Similarity	NPC225307
0.7534	Intermediate Similarity	NPC105005
0.7533	Intermediate Similarity	NPC182350
0.7533	Intermediate Similarity	NPC35097
0.7532	Intermediate Similarity	NPC477488
0.7518	Intermediate Similarity	NPC471157
0.7518	Intermediate Similarity	NPC190849
0.7518	Intermediate Similarity	NPC171007
0.7517	Intermediate Similarity	NPC28776
0.7517	Intermediate Similarity	NPC220282
0.7517	Intermediate Similarity	NPC120728
0.7517	Intermediate Similarity	NPC473138

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 NPC471024 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	228
0.1-0.2	696
0.2-0.3	1575
0.3-0.4	3325
0.4-0.5	2408
0.5-0.6	809
0.6-0.7	101
0.7-0.8	8
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
0.7956	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD7266	Discontinued
0.7383	Intermediate Similarity	NPD8389	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD8455	Phase 2
0.7177	Intermediate Similarity	NPD7798	Approved
0.7165	Intermediate Similarity	NPD5048	Discontinued
0.7143	Intermediate Similarity	NPD6647	Phase 2
0.7087	Intermediate Similarity	NPD5909	Discontinued
0.7007	Intermediate Similarity	NPD5126	Approved
0.7007	Intermediate Similarity	NPD5125	Phase 3
0.7006	Intermediate Similarity	NPD8312	Approved
0.7006	Intermediate Similarity	NPD8313	Approved
0.6923	Remote Similarity	NPD6686	Approved
0.6909	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD6685	Approved
0.6842	Remote Similarity	NPD969	Suspended
0.6818	Remote Similarity	NPD2067	Discontinued
0.6815	Remote Similarity	NPD2629	Approved
0.6812	Remote Similarity	NPD8516	Approved
0.6812	Remote Similarity	NPD8515	Approved
0.6812	Remote Similarity	NPD8517	Approved
0.6807	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD7685	Pre-registration
0.6783	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.677	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD7472	Approved
0.6766	Remote Similarity	NPD7074	Phase 3
0.6747	Remote Similarity	NPD7799	Discontinued
0.6747	Remote Similarity	NPD7228	Approved
0.6746	Remote Similarity	NPD7808	Phase 3
0.6732	Remote Similarity	NPD6190	Approved
0.6707	Remote Similarity	NPD7054	Approved
0.6693	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD8513	Phase 3
0.6686	Remote Similarity	NPD7240	Approved
0.6686	Remote Similarity	NPD7251	Discontinued
0.664	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD6797	Phase 2
0.6618	Remote Similarity	NPD6010	Discontinued
0.6615	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD5765	Approved
0.66	Remote Similarity	NPD7097	Phase 1
0.66	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD6912	Phase 3
0.6558	Remote Similarity	NPD4628	Phase 3
0.6554	Remote Similarity	NPD6233	Phase 2
0.6534	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD5403	Approved
0.6512	Remote Similarity	NPD1238	Approved
0.6512	Remote Similarity	NPD2066	Phase 3
0.6497	Remote Similarity	NPD5401	Approved
0.6493	Remote Similarity	NPD2182	Approved
0.6491	Remote Similarity	NPD8368	Discontinued
0.6471	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD8166	Discontinued
0.6438	Remote Similarity	NPD7458	Discontinued
0.6437	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6434	Remote Similarity	NPD5926	Approved
0.6434	Remote Similarity	NPD9495	Approved
0.6434	Remote Similarity	NPD1091	Approved
0.6433	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6423	Remote Similarity	NPD8133	Approved
0.6423	Remote Similarity	NPD6858	Approved
0.6423	Remote Similarity	NPD7094	Approved
0.642	Remote Similarity	NPD37	Approved
0.6413	Remote Similarity	NPD8320	Phase 1
0.6413	Remote Similarity	NPD8319	Approved
0.6403	Remote Similarity	NPD4198	Discontinued
0.6402	Remote Similarity	NPD4967	Phase 2
0.6402	Remote Similarity	NPD4966	Approved
0.6402	Remote Similarity	NPD4965	Approved
0.64	Remote Similarity	NPD6698	Approved
0.64	Remote Similarity	NPD5120	Approved
0.64	Remote Similarity	NPD46	Approved
0.64	Remote Similarity	NPD5121	Approved
0.64	Remote Similarity	NPD5119	Approved
0.6398	Remote Similarity	NPD4380	Phase 2
0.6397	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6397	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6395	Remote Similarity	NPD6559	Discontinued
0.6389	Remote Similarity	NPD6637	Approved
0.638	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6379	Remote Similarity	NPD8407	Phase 2
0.6376	Remote Similarity	NPD6798	Discontinued
0.6376	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD7236	Approved
0.6364	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD1930	Approved
0.6364	Remote Similarity	NPD7075	Discontinued
0.6364	Remote Similarity	NPD7829	Approved
0.6364	Remote Similarity	NPD7830	Approved
0.6364	Remote Similarity	NPD1929	Approved
0.6358	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6358	Remote Similarity	NPD6355	Discontinued
0.6341	Remote Similarity	NPD5402	Approved
0.6338	Remote Similarity	NPD7503	Approved
0.6337	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6331	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6325	Remote Similarity	NPD6234	Discontinued
0.632	Remote Similarity	NPD5346	Phase 2
0.632	Remote Similarity	NPD5347	Phase 2
0.632	Remote Similarity	NPD689	Discontinued
0.6319	Remote Similarity	NPD4807	Approved
0.6319	Remote Similarity	NPD4806	Approved
0.6316	Remote Similarity	NPD1237	Approved
0.6309	Remote Similarity	NPD7008	Discontinued
0.6307	Remote Similarity	NPD8150	Discontinued
0.6307	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6306	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6303	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6294	Remote Similarity	NPD5306	Approved
0.6294	Remote Similarity	NPD5305	Approved
0.6279	Remote Similarity	NPD1989	Approved
0.6273	Remote Similarity	NPD1653	Approved
0.6273	Remote Similarity	NPD7239	Suspended
0.627	Remote Similarity	NPD3672	Approved
0.627	Remote Similarity	NPD7838	Discovery
0.627	Remote Similarity	NPD3673	Approved
0.6268	Remote Similarity	NPD7741	Discontinued
0.6268	Remote Similarity	NPD9545	Approved
0.6268	Remote Similarity	NPD8377	Approved
0.6268	Remote Similarity	NPD8294	Approved
0.6264	Remote Similarity	NPD7700	Phase 2
0.6264	Remote Similarity	NPD7699	Phase 2
0.6259	Remote Similarity	NPD2797	Approved
0.6257	Remote Similarity	NPD3818	Discontinued
0.625	Remote Similarity	NPD4136	Approved
0.625	Remote Similarity	NPD1933	Approved
0.625	Remote Similarity	NPD8127	Discontinued
0.625	Remote Similarity	NPD4135	Approved
0.625	Remote Similarity	NPD4106	Approved
0.625	Remote Similarity	NPD7199	Phase 2
0.625	Remote Similarity	NPD8328	Phase 3
0.625	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6242	Remote Similarity	NPD4617	Approved
0.6242	Remote Similarity	NPD2613	Approved
0.6242	Remote Similarity	NPD6832	Phase 2
0.6242	Remote Similarity	NPD4620	Approved
0.6242	Remote Similarity	NPD5203	Approved
0.6242	Remote Similarity	NPD5201	Approved
0.6241	Remote Similarity	NPD694	Clinical (unspecified phase)
0.6236	Remote Similarity	NPD8361	Approved
0.6236	Remote Similarity	NPD8360	Approved
0.6236	Remote Similarity	NPD8435	Approved
0.6234	Remote Similarity	NPD7033	Discontinued
0.6226	Remote Similarity	NPD6799	Approved
0.6225	Remote Similarity	NPD4062	Phase 3
0.6225	Remote Similarity	NPD7961	Discontinued
0.6225	Remote Similarity	NPD7715	Approved
0.6225	Remote Similarity	NPD7714	Approved
0.6224	Remote Similarity	NPD8378	Approved
0.6224	Remote Similarity	NPD8380	Approved
0.6224	Remote Similarity	NPD8335	Approved
0.6224	Remote Similarity	NPD8379	Approved
0.6224	Remote Similarity	NPD8296	Approved
0.622	Remote Similarity	NPD6801	Discontinued
0.6211	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6196	Remote Similarity	NPD8417	Discontinued
0.6194	Remote Similarity	NPD164	Approved
0.619	Remote Similarity	NPD5667	Approved
0.6188	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6182	Remote Similarity	NPD7819	Suspended
0.6178	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6165	Remote Similarity	NPD1932	Approved
0.6164	Remote Similarity	NPD7507	Approved
0.6163	Remote Similarity	NPD3751	Discontinued
0.616	Remote Similarity	NPD1282	Approved
0.616	Remote Similarity	NPD4793	Discontinued
0.6159	Remote Similarity	NPD3268	Approved
0.6159	Remote Similarity	NPD3764	Approved
0.6159	Remote Similarity	NPD7411	Suspended
0.6149	Remote Similarity	NPD2626	Approved
0.6149	Remote Similarity	NPD2625	Approved
0.6149	Remote Similarity	NPD2628	Approved
0.6149	Remote Similarity	NPD2160	Approved
0.6149	Remote Similarity	NPD2159	Approved
0.6149	Remote Similarity	NPD2627	Approved
0.6145	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.614	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.614	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.614	Remote Similarity	NPD6166	Phase 2
0.6139	Remote Similarity	NPD2575	Approved
0.6139	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6135	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6133	Remote Similarity	NPD5202	Clinical (unspecified phase)
0.6131	Remote Similarity	NPD2329	Discontinued
0.6126	Remote Similarity	NPD7783	Phase 2
0.6126	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6124	Remote Similarity	NPD1202	Approved
0.6124	Remote Similarity	NPD8434	Phase 2
0.6122	Remote Similarity	NPD7876	Discontinued
0.6118	Remote Similarity	NPD2571	Approved
0.6118	Remote Similarity	NPD3787	Discontinued
0.6118	Remote Similarity	NPD3087	Approved
0.6118	Remote Similarity	NPD3090	Approved
0.6118	Remote Similarity	NPD2573	Approved
0.6118	Remote Similarity	NPD3615	Approved
0.6118	Remote Similarity	NPD4745	Approved

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