57514697 -OEChem-10061700233D 56 59 0 1 0 0 0 0 0999 V2000 0.1961 0.6861 -0.1033 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3331 -0.2238 0.9454 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -3.9095 0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 -3.9759 -0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -0.2095 2.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 -3.3665 -2.4457 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2432 0.8300 1.9541 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3540 -1.5861 1.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 0.0345 -0.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7903 3.2115 1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 -1.9005 0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 -1.1605 0.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 0.1155 -0.9444 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.0971 1.3066 2.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 -0.7989 0.9196 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3787 -1.6035 1.1182 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6308 -2.7551 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4893 -1.8604 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1153 -0.6918 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 0.6714 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 -0.5730 -1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 -0.4894 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 -3.1334 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 -0.1342 0.1327 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6456 1.2512 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0964 -0.5654 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7737 1.3894 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 1.5203 -1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 2.2625 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0904 0.0459 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7594 2.0516 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4222 1.3688 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 2.8010 -2.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 3.5432 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4251 3.8125 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4625 2.0355 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -0.6856 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 -1.8549 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 1.3929 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 1.0372 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -1.3263 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2424 -0.0106 -2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 -1.5375 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 -0.8789 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7922 -1.5921 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2230 1.8688 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6033 -4.8409 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 0.7411 -2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 2.0995 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5566 -0.5549 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9911 3.0833 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4601 3.0102 -3.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 4.3318 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3393 4.8096 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8960 0.3481 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8317 1.7468 2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 24 1 0 0 0 0 3 17 2 0 0 0 0 4 23 1 0 0 0 0 4 47 1 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 10 36 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 12 41 1 0 0 0 0 13 21 1 0 0 0 0 13 26 2 0 0 0 0 13 27 1 0 0 0 0 14 36 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 33 1 0 0 0 0 28 48 1 0 0 0 0 29 34 2 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 36 1 0 0 0 0 33 35 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 M CHG 2 7 -1 13 1 M END > DB13499 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SYLKGLMBLAAGSC-QLVMHMETSA-N/SDF?record_type=3d > NC(=O)C1=CC=[N+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](C2=CC=CC=C2)S(O)(=O)=O)C3=O)C([O-])=O)C=C1 > InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1 > SYLKGLMBLAAGSC-QLVMHMETSA-N > C22H20N4O8S2 > 532.54 > 532.072255968 > 8 > 56 > 49.57525993800371 > 1 > 3 > 0 > 0 > 4-carbamoyl-1-{[(6R,7R)-2-carboxy-8-oxo-7-[(2R)-2-phenyl-2-sulfoacetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium > -1.76 > -5.8330260445588715 > -4.50 > 1 > 4 > -1 > 2.8932635733269856 > -1.3720203977258176 > -0.6985643588080975 > 190.88 > 139.4431 > 8 > 0 > 1.86e-02 g/l > 4-carbamoyl-1-{[(6R,7R)-2-carboxy-8-oxo-7-[(2R)-2-phenyl-2-sulfoacetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium > 0 $$$$