44187 -OEChem-12131813423D 71 75 0 1 0 0 0 0 0999 V2000 2.0542 0.5637 -1.4913 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4155 0.3910 0.5167 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 -3.5585 0.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0385 -0.6201 -1.7335 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 -3.9928 -0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1039 -2.5278 1.3265 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 -1.4233 1.7555 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9452 1.1412 -0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5284 1.2338 -0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 5.9124 -0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 -1.9396 -0.7478 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -0.9096 -0.2081 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6033 0.3728 0.3222 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7032 -0.5998 0.8341 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4916 -0.9634 0.4615 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9729 1.0989 1.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9354 0.0100 -0.5751 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2551 1.0058 0.9207 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2259 0.3386 -0.2265 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -1.2034 -1.7334 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5085 -1.7921 -1.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5113 -2.6645 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -1.7825 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 -0.7217 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8452 0.4261 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 -0.3956 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0282 -0.5194 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 0.5281 0.3985 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5488 -2.7805 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 1.9650 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2877 -0.6151 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4758 -1.5191 1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6551 -2.0656 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0029 2.6067 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 2.6499 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4168 0.2975 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9266 0.2308 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1767 0.4896 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9270 -1.1829 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 3.9332 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 3.9765 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 4.6181 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3402 -1.7862 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6227 1.7740 2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -1.5638 -2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 -2.4030 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -0.6424 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 0.3124 -2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 1.3853 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3949 0.0205 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 -1.4842 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 0.1915 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1152 0.9722 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8534 -2.3465 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8130 -0.9532 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3302 -2.6108 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2317 -2.7447 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -4.6913 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 2.0934 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 2.1634 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4346 -0.2191 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2355 -1.8196 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 4.4220 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 4.5047 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4249 -1.9271 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8648 -2.7604 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0532 -1.1390 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1194 1.0617 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5297 2.1455 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9648 2.6124 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 6.1955 -1.2386 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 27 1 0 0 0 0 2 38 1 0 0 0 0 3 22 2 0 0 0 0 4 26 2 0 0 0 0 5 29 1 0 0 0 0 5 58 1 0 0 0 0 6 29 2 0 0 0 0 7 31 2 0 0 0 0 8 36 2 0 0 0 0 9 37 2 0 0 0 0 10 42 1 0 0 0 0 10 71 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 21 1 0 0 0 0 12 26 1 0 0 0 0 12 47 1 0 0 0 0 13 28 1 0 0 0 0 13 31 1 0 0 0 0 13 53 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 36 1 0 0 0 0 15 33 1 0 0 0 0 15 37 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 38 2 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 40 1 0 0 0 0 34 59 1 0 0 0 0 35 41 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 39 43 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 40 42 2 0 0 0 0 40 63 1 0 0 0 0 41 42 1 0 0 0 0 41 64 1 0 0 0 0 43 65 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0 44 68 1 0 0 0 0 44 69 1 0 0 0 0 44 70 1 0 0 0 0 M END > DB01329 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GCFBRXLSHGKWDP-XCGNWRKASA-N/SDF?record_type=3d > [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=C(O)C=C1)C(O)=O > InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1 > GCFBRXLSHGKWDP-XCGNWRKASA-N > C25H27N9O8S2 > 645.67 > 645.142401213 > 11 > 71 > 60.97068811468259 > 0 > 4 > 0 > 0 > (6R,7R)-7-[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > -0.11 > -0.900489388 > -3.35 > 1 > 5 > -1 > 9.468711661560674 > 3.1859065257356476 > -1.6662581142823032 > 220.25999999999993 > 169.0570999999999 > 9 > 0 > 2.86e-01 g/l > cefoperazone > 0 $$$$