null CDK 0225161910 null 29 32 0 0 0 0 0 0 0 0999 V2000 8.0374 -0.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7825 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9755 -1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4235 -1.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6784 -0.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4854 -0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -1.2553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0645 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 0.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 -0.8137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 1.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 1.0256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5214 0.2410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9694 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -0.2006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0925 0.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 1.1971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2046 1.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 2.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 -1.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 0.1425 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 4 7 1 0 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 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 14 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 19 13 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 18 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 0 0 0 0 21 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END > CHEBI:122983 > 2-[(1S,3R,4aR,9aS)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid > 2 > C21H28N2O6 > 404.458 > 404.19474 > 0 > C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)O > InChI=1S/C21H28N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h6-8,12,14,16,18,20,24H,1-5,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16-,18+,20+/m1/s1 > BVUMLAQBIXIYMI-BIJSTVTOSA-N > LSM-34426 $$$$