null CDK 0224162308 null 38 42 0 0 0 0 0 0 0 0999 V2000 4.9279 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9279 1.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6424 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -0.1271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3569 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 -0.5396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5003 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2148 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9292 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6437 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6437 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9292 -1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2148 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3582 -1.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3582 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0726 -3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0726 -3.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3582 -4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6437 -3.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6437 -3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 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 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 4 25 1 6 0 0 0 25 26 1 0 0 0 0 3 27 1 6 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 32 1 0 0 0 0 M END > CHEBI:100106 > N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide > 2 > C29H30N2O7 > 518.559 > 518.20530 > 0 > C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3)CO)NC(=O)C4=CC5=C(C=C4)OCO5 > InChI=1S/C29H30N2O7/c32-17-27-24(31-29(34)20-8-13-25-26(14-20)36-18-35-25)12-11-23(38-27)15-28(33)30-16-19-6-9-22(10-7-19)37-21-4-2-1-3-5-21/h1-10,13-14,23-24,27,32H,11-12,15-18H2,(H,30,33)(H,31,34)/t23-,24+,27+/m1/s1 > IKYPBPDRSBKALY-DXBVXKBHSA-N > LSM-11485 $$$$