null CDK 0224162330 null 35 37 0 0 0 0 0 0 0 0999 V2000 0.5686 -2.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -1.4353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4629 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 -0.6731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.1449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6753 0.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 0.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2029 0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 1.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 1.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 2.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 1.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 2.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 3.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 4.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 3.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 3.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 2.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 4.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 5.2287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 -0.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 -0.9331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7241 -1.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 -0.9331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -1.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -2.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8675 -0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -1.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 -0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -0.8866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3453 -0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7724 -1.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 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 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 11 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 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 17 20 1 0 0 0 0 20 21 3 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 23 2 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 4 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEBI:106231 > N-[[(4R,5R)-8-(4-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide > 2 > C25H31N3O6S > 501.597 > 501.19336 > 0 > C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO > InChI=1S/C25H31N3O6S/c1-17-13-28(18(2)15-29)35(31,32)24-10-9-21(20-7-5-19(12-26)6-8-20)11-22(24)34-23(17)14-27(3)25(30)16-33-4/h5-11,17-18,23,29H,13-16H2,1-4H3/t17-,18+,23+/m1/s1 > CUOJNPIZUFXRHX-STSQHVNTSA-N > LSM-17592 $$$$