25010880 -OEChem-04262405462D 68 71 0 1 0 0 0 0 0999 V2000 4.8799 -2.5619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 3.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 1.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 -2.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8799 -2.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5549 4.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3799 0.6288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 -1.5619 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.1238 4.0084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8138 1.5297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0034 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7809 -1.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 -1.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 2.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2449 2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 -3.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6816 3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2421 2.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0139 -4.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7460 -4.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0139 -5.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7460 -5.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1155 4.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6760 3.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 -5.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 4.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1127 4.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 -6.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 4.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 4.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 5.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 6.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 6.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 1.4834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5620 -0.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3900 0.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9188 -1.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4009 -1.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -1.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -1.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 0.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 -0.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 0.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4078 1.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7471 2.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8066 1.9231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0633 3.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5914 2.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 -3.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2829 -3.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 -5.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2829 -5.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7662 4.7449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 3.5274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3817 4.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 -6.5619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 -7.1819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 -6.5619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 3.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 4.2014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 5.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3817 5.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 7.1205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 6.9994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 3 15 2 0 0 0 0 6 29 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 29 1 0 0 0 0 9 32 1 0 0 0 0 9 63 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 6 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 20 51 1 0 0 0 0 21 27 2 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 28 2 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 26 30 2 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 28 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 37 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > 25010880 > 1 > 840 > 6 > 1 > 9 > AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABUAAAHgQQQAAADCjh2AYyyYPABAKIAiVSWHDCABAhAgAIiBkIZIkKYCrA0ZGdIAhklgDYyAeQwKAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA== > [(2S)-2-[7-oxo-4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]-3-phenyl-propyl] N-phenylcarbamate > N-phenylcarbamic acid [(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] ester > [(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate > [(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate > [(2S)-2-[4-(4-methylphenyl)sulfonyl-7-oxidanylidene-1,4-diazepan-1-yl]-3-phenyl-propyl] N-phenylcarbamate > N-phenylcarbamic acid [(2S)-2-(7-keto-4-tosyl-1,4-diazepan-1-yl)-3-phenyl-propyl] ester > InChI=1S/C28H31N3O5S/c1-22-12-14-26(15-13-22)37(34,35)30-17-16-27(32)31(19-18-30)25(20-23-8-4-2-5-9-23)21-36-28(33)29-24-10-6-3-7-11-24/h2-15,25H,16-21H2,1H3,(H,29,33)/t25-/m0/s1 > VXSDZUHINATVIK-VWLOTQADSA-N > 3.9 > 521.19844227 > C28H31N3O5S > 521.6 > CC1=CC=C(C=C1)S(=O)(=O)N2CCC(=O)N(CC2)C(CC3=CC=CC=C3)COC(=O)NC4=CC=CC=C4 > CC1=CC=C(C=C1)S(=O)(=O)N2CCC(=O)N(CC2)[C@@H](CC3=CC=CC=C3)COC(=O)NC4=CC=CC=C4 > 104 > 521.19844227 > 0 > 37 > 1 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 17 6 18 20 8 18 21 8 19 22 8 19 23 8 20 26 8 21 27 8 22 24 8 23 25 8 24 28 8 25 28 8 26 30 8 27 30 8 32 33 8 32 34 8 33 35 8 34 36 8 35 37 8 36 37 8 $$$$