150610 -OEChem-09071816393D 58 61 0 1 0 0 0 0 0999 V2000 1.7875 0.4253 2.0136 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5164 1.9121 -0.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7291 -1.1486 -2.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 2.8146 -1.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 3.1755 0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 0.9804 1.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6239 0.0052 -1.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6346 -2.0371 -1.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6220 0.5074 -0.6671 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 -1.4519 -0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 -0.7403 0.4542 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 -0.9219 -0.3398 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3316 -0.6130 -0.3201 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8527 -1.1508 0.8559 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9377 0.8505 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 0.1655 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 1.0516 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2943 -1.2122 -1.3139 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5543 -1.5483 2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 -0.8487 1.4310 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6030 -2.6677 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 -0.8571 2.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 -0.6357 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 2.4500 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 -1.2679 1.1408 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7394 -0.1989 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1255 -0.0470 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2289 -0.7616 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1610 1.3321 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4011 -0.0775 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3330 2.0161 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4532 1.3113 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5689 -0.8115 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 -1.5501 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7626 -0.6853 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 -1.9541 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 -0.6400 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1997 -0.7455 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1826 -2.4306 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 -1.7901 2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -1.8353 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6933 -3.2775 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 -3.0930 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0411 -2.7602 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 -1.6009 2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 0.1057 2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -0.9829 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 0.4129 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 -2.2050 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 -1.1816 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3772 -1.5289 -3.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 3.7518 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9814 -1.7496 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1789 -1.8440 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 1.9468 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3741 3.0978 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3447 1.8838 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4062 -0.4995 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 51 1 0 0 0 0 4 24 1 0 0 0 0 4 52 1 0 0 0 0 5 24 2 0 0 0 0 6 26 2 0 0 0 0 7 33 1 0 0 0 0 7 58 1 0 0 0 0 8 33 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 23 1 0 0 0 0 10 25 1 0 0 0 0 10 50 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 16 17 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > DB00303 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JUZNIMUFDBIJCM-ANEDZVCMSA-N/SDF?record_type=3d > [H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@@]([H])(C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O > InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1 > JUZNIMUFDBIJCM-ANEDZVCMSA-N > C22H25N3O7S > 475.515 > 475.141320859 > 8 > 58 > 48.76797625863135 > 1 > 5 > 0 > 0 > (4R,5S,6S)-3-{[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid > -0.20 > -3.2253561942786275 > -3.22 > 1 > 4 > -1 > 3.9990292588679095 > 3.224131658499167 > 9.026553768642513 > 156.26999999999998 > 121.80409999999998 > 7 > 1 > 2.86e-01 g/l > ertapenem > 0 $$$$