57394351 -OEChem-05092409052D 55 58 0 1 0 0 0 0 0999 V2000 7.2350 2.6664 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8806 3.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0146 -4.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1486 -2.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1810 2.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7466 -0.4268 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.0146 1.5732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0659 4.2756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.9915 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.8806 1.0732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7466 1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8806 0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6127 1.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6127 0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7466 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0146 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8806 -1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6127 -1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1486 3.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8806 -2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6127 -2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7466 -3.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0440 4.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 3.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0146 -3.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7872 4.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 3.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 2.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 4.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 2.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 4.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8806 1.6932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1452 2.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3481 2.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2700 0.1808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6686 -0.5094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2232 0.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8247 1.6558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8247 -0.5094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2232 0.1808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4776 1.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3437 -1.6168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1496 -1.6168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1496 -3.2368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7466 -4.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2020 4.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2479 5.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3723 5.1976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 1.8899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 4.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4776 -4.7368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 1.7206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 4.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 17 2 0 0 0 0 3 26 1 0 0 0 0 3 53 1 0 0 0 0 4 26 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 11 8 1 1 0 0 0 8 17 1 0 0 0 0 8 43 1 0 0 0 0 9 24 1 0 0 0 0 9 25 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > 57394351 > 1 > 726 > 8 > 2 > 5 > AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQUCAAADCjB3gQyyZPYUgitAyXyXwCC8KBlCjgomLU4bNoIZrrg1ZGUcYhk1gHo2ce8yCCOCAAAQAAAAAAQAACAAAAAAAAAAAAAAA== > 3-[(3S)-3-[[4-methyl-2-(4-nitrophenyl)thiazole-5-carbonyl]amino]-1-piperidyl]benzoic acid > 3-[(3S)-3-[[[4-methyl-2-(4-nitrophenyl)-5-thiazolyl]-oxomethyl]amino]-1-piperidinyl]benzoic acid > 3-[(3S)-3-[[4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid > 3-[(3S)-3-[[4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid > 3-[(3S)-3-[[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]carbonylamino]piperidin-1-yl]benzoic acid > 3-[(3S)-3-[[4-methyl-2-(4-nitrophenyl)thiazole-5-carbonyl]amino]piperidino]benzoic acid > InChI=1S/C23H22N4O5S/c1-14-20(33-22(24-14)15-7-9-18(10-8-15)27(31)32)21(28)25-17-5-3-11-26(13-17)19-6-2-4-16(12-19)23(29)30/h2,4,6-10,12,17H,3,5,11,13H2,1H3,(H,25,28)(H,29,30)/t17-/m0/s1 > OMPGMGYGJYWYHN-KRWDZBQOSA-N > 4.4 > 466.13109099 > C23H22N4O5S > 466.5 > CC1=C(SC(=N1)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)NC3CCCN(C3)C4=CC=CC(=C4)C(=O)O > CC1=C(SC(=N1)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)N[C@H]3CCCN(C3)C4=CC=CC(=C4)C(=O)O > 157 > 466.13109099 > 0 > 33 > 1 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 1 20 8 1 25 8 16 18 8 16 19 8 18 21 8 19 22 8 20 24 8 21 23 8 22 23 8 28 29 8 28 30 8 29 31 8 30 32 8 31 33 8 32 33 8 11 8 5 9 24 8 9 25 8 $$$$