25113157 -OEChem-02102012563D 46 46 0 1 0 0 0 0 0999 V2000 -2.4277 0.9135 -0.0473 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.0824 -2.0503 1.3327 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 -3.5955 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 0.7953 -2.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -3.0017 0.7308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 2.9126 1.7004 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1894 0.2253 2.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 4.3113 0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4457 0.4644 -0.0956 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 -0.4908 -0.2109 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 1.1472 -0.1104 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 -1.3117 -0.7949 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8800 -0.6953 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 2.2237 -0.5890 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3861 -0.5006 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 1.7064 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 0.5105 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 -2.6960 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7646 0.5322 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2621 3.2592 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7632 0.1218 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9175 -0.1575 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8231 -1.5084 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0809 0.5540 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8922 -2.1479 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1501 -0.0855 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0558 -1.4364 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 -1.4139 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6019 -1.3226 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8897 0.2784 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 2.7498 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 -1.4708 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6974 0.1514 1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2199 -0.6264 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 0.9818 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 2.5446 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 0.8253 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 -0.1105 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1061 1.4607 -1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 -2.0751 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1678 1.6072 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 -4.4949 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8195 -3.1997 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0560 0.4681 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 3.5970 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0894 0.6116 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 42 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 20 1 0 0 0 0 6 45 1 0 0 0 0 7 21 1 0 0 0 0 7 46 1 0 0 0 0 8 20 2 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 31 1 0 0 0 0 15 21 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 M END > DB07754 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IDTMSHGCAZPVLC-RYUDHWBXSA-N/SDF?record_type=3d > OC(=O)CC[C@H](NC(=O)N[C@@H](CSCC1=CC=C(F)C=C1)C(O)=O)C(O)=O > InChI=1S/C16H19FN2O7S/c17-10-3-1-9(2-4-10)7-27-8-12(15(24)25)19-16(26)18-11(14(22)23)5-6-13(20)21/h1-4,11-12H,5-8H2,(H,20,21)(H,22,23)(H,24,25)(H2,18,19,26)/t11-,12-/m0/s1 > IDTMSHGCAZPVLC-RYUDHWBXSA-N > C16H19FN2O7S > 402.395 > 402.089699867 > 7 > 46 > -2.99837214388318 > 38.055714212635095 > 1 > 5 > 0 > 1 > (2S)-2-({[(1R)-1-carboxy-2-{[(4-fluorophenyl)methyl]sulfanyl}ethyl]carbamoyl}amino)pentanedioic acid > 0.61 > 1.0228209346666668 > -3.65 > 0 > -3 > 1 > -3 > 3.6934138184985503 > 3.1051273775252723 > -2.500644319223574 > 153.03 > 92.13889999999998 > 11 > 1 > 9.00e-02 g/l > 9-hydroxyminocycline > 0 $$$$