71457955 -OEChem-10051722013D 75 78 0 1 0 0 0 0 0999 V2000 0.0681 -1.0361 0.2251 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6828 -4.4600 0.5885 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 2.6778 1.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 4.0785 1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 4.0286 -0.7993 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7662 0.5906 1.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 0.6511 -1.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8539 -1.4509 -1.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9953 1.9432 -1.9595 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.9112 0.3733 -3.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 1.4073 1.1414 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 -0.5001 1.0957 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 1.5326 -0.1581 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6482 2.0326 1.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 -0.2776 0.1807 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5720 1.7396 2.4519 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1920 -0.6005 -1.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 -2.7882 1.8952 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2416 -3.0812 -0.2511 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7698 -1.8351 -0.5948 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 -4.7299 3.1376 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4846 -5.2138 -1.9883 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 0.0379 1.6175 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8508 0.1773 1.9509 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6595 1.6815 1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 2.0213 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 1.3167 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 -0.2087 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 1.9310 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 3.4767 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 -0.2165 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 0.6113 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 1.4274 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1102 0.5293 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9813 -1.0370 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 3.0322 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5303 -2.3463 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5442 -1.2087 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8736 1.0522 -2.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8854 -3.9575 2.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3410 -2.8271 -1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 2.4557 -2.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2003 0.0668 -3.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4102 1.1317 -2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8901 -4.2290 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 -0.0743 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 0.0104 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 -0.5743 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -0.5391 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 -1.2111 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 3.0239 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 1.6003 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 0.0701 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 3.7037 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 2.5163 2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 3.6244 2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 5.0543 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8941 -0.1884 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4661 1.3002 2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2564 2.3996 3.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 -1.5914 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0531 -2.5935 -2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4300 -2.7351 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5513 2.8573 -3.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 3.1529 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 2.4518 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6349 -0.9377 -3.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2846 0.3978 -4.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 -0.0410 -3.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7978 -4.3053 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1856 -4.4519 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 -4.4434 3.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3718 -5.6256 3.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1866 -5.0326 -2.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1346 -6.1411 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 2 40 1 0 0 0 0 3 25 2 0 0 0 0 4 30 1 0 0 0 0 4 57 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 17 1 0 0 0 0 7 39 1 0 0 0 0 8 38 2 0 0 0 0 9 44 1 0 0 0 0 10 44 2 0 0 0 0 11 23 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 24 1 0 0 0 0 12 31 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 32 2 0 0 0 0 14 33 1 0 0 0 0 14 36 1 0 0 0 0 15 34 1 0 0 0 0 15 38 1 0 0 0 0 15 58 1 0 0 0 0 16 33 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 35 2 0 0 0 0 18 37 1 0 0 0 0 18 40 2 0 0 0 0 19 37 2 0 0 0 0 20 38 1 0 0 0 0 20 41 1 0 0 0 0 20 61 1 0 0 0 0 21 40 1 0 0 0 0 21 72 1 0 0 0 0 21 73 1 0 0 0 0 22 45 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 35 37 1 0 0 0 0 36 54 1 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 39 42 1 0 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 41 45 1 0 0 0 0 41 62 1 0 0 0 0 41 63 1 0 0 0 0 42 64 1 0 0 0 0 42 65 1 0 0 0 0 42 66 1 0 0 0 0 43 67 1 0 0 0 0 43 68 1 0 0 0 0 43 69 1 0 0 0 0 45 70 1 0 0 0 0 45 71 1 0 0 0 0 M CHG 2 9 -1 13 1 M END > DB09050 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JHFNIHVVXRKLEF-DCZLAGFPSA-N/SDF?record_type=3d > CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=NSC(N)=N1)C2=O)C([O-])=O > InChI=1S/C23H30N12O8S2/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42)/b31-11-/t12-,18-/m1/s1 > JHFNIHVVXRKLEF-DCZLAGFPSA-N > C23H30N12O8S2 > 666.69 > 666.175098322 > 14 > 75 > 62.03825013958332 > 0 > 7 > 0 > 0 > 5-amino-2-{[(6R,7R)-7-[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-4-{[(2-aminoethyl)carbamoyl]amino}-1-methyl-1H-pyrazol-2-ium > -1.20 > -8.681195890170303 > -3.91 > 1 > 4 > 0 > 3.0183570652532903 > 2.4906846933396265 > 9.112085945109587 > 302.21 > 194.51190000000003 > 12 > 0 > 8.84e-02 g/l > 3-amino-1-{[(6R,7R)-7-[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-4-{[(2-aminoethyl)carbamoyl]amino}-2-methylpyrazol-1-ium > 0 $$$$