9571080 -OEChem-05281813573D 52 56 0 1 0 0 0 0 0999 V2000 -0.1953 -0.7027 0.6321 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8634 -3.8800 -0.0530 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 3.6977 -0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3969 2.7842 -2.6527 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5781 3.6873 -0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 0.4924 2.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7998 1.7773 0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 1.8689 0.1055 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 1.0114 0.4624 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 0.0609 -0.1422 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.8209 0.9222 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1619 -1.7448 1.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8278 0.4335 -0.0976 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6610 -2.2315 -0.7398 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6568 -2.3172 0.5088 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0059 -4.4384 -1.5655 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2564 1.0146 1.1912 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6204 1.7315 1.0710 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8873 2.6893 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 1.7150 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 0.5738 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 -0.6526 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 0.3230 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 2.8462 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7726 0.4704 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3178 -0.9081 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5893 0.7846 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 0.2197 1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8058 -0.2259 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5737 -1.9907 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6219 -2.8539 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6916 -1.6517 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3510 -2.6883 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3215 -3.4949 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9449 2.4202 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 1.2147 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9199 2.2488 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -0.7104 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -1.5642 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 0.8896 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 1.1715 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -0.5294 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9523 1.6260 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1569 0.4160 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9819 -2.0785 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8746 -3.6531 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1709 -3.3700 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8582 1.9553 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9293 3.4694 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9289 2.3736 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8688 -4.2227 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6827 -5.3985 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 34 1 0 0 0 0 3 19 2 0 0 0 0 4 24 1 0 0 0 0 5 24 2 0 0 0 0 6 25 2 0 0 0 0 7 13 1 0 0 0 0 7 35 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 18 1 0 0 0 0 9 25 1 0 0 0 0 9 40 1 0 0 0 0 10 23 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 26 2 0 0 0 0 11 28 1 0 0 0 0 12 33 2 0 0 0 0 13 29 2 0 0 0 0 14 32 1 0 0 0 0 14 34 2 0 0 0 0 15 32 2 0 0 0 0 16 34 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 45 1 0 0 0 0 31 33 1 0 0 0 0 31 46 1 0 0 0 0 33 47 1 0 0 0 0 35 48 1 0 0 0 0 35 49 1 0 0 0 0 35 50 1 0 0 0 0 M CHG 2 4 -1 11 1 M END > DB13667 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QDUIJCOKQCCXQY-WHJQOFBOSA-N/SDF?record_type=3d > [H][C@]12SCC(C[N+]3=C4C=CC=NN4C=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=NSC(N)=N1)C([O-])=O > InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1 > QDUIJCOKQCCXQY-WHJQOFBOSA-N > C19H17N9O5S2 > 515.52 > 515.079407031 > 10 > 52 > 47.590270877929534 > 1 > 2 > 0 > 0 > 1-{[(6R,7R)-7-[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}imidazo[1,2-b]pyridazin-1-ium > -0.81 > -4.339009253805077 > -4.38 > 1 > 5 > 0 > 10.53274231407717 > 2.7427680778358168 > 0.07381397343534779 > 184.10999999999999 > 147.3731 > 7 > 0 > 2.40e-02 g/l > 1-{[(6R,7R)-7-[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}imidazo[1,2-b]pyridazin-1-ium > 0 $$$$