33255 -OEChem-10051719333D 43 46 0 1 0 0 0 0 0999 V2000 0.2983 -0.8199 2.4620 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 1.0226 0.4262 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2722 2.5205 0.0825 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -1.3572 -1.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 -2.1604 -2.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 0.0582 -2.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 -0.7927 -0.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -1.5216 -0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0052 -0.6840 1.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0043 1.3817 0.3412 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1994 0.8867 0.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1036 -0.0334 0.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 2.4097 -0.9723 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0340 1.5229 -0.1648 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4503 0.2454 0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -1.9952 1.1767 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1916 -1.8131 0.5747 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4483 -1.5490 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -1.2050 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 -1.0266 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4866 -1.0619 2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3733 -0.7543 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.0009 -1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 -0.2652 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 0.9207 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4023 1.0651 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0935 2.3017 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6751 1.5395 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0015 2.1656 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 -3.0396 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 -2.7416 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -2.0194 2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -0.2676 2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 -0.1742 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9347 -1.1822 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 -1.2365 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 1.7599 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 0.6572 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 -2.0690 -3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 2.8434 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7838 1.4011 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0456 2.7463 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2343 2.8284 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 18 2 0 0 0 0 5 23 1 0 0 0 0 5 39 1 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 26 2 0 0 0 0 13 14 1 0 0 0 0 13 27 2 0 0 0 0 15 28 2 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 24 25 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 27 40 1 0 0 0 0 28 29 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 M END > DB01327 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MLYYVTUWGNIJIB-BXKDBHETSA-N/SDF?record_type=3d > [H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O > InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 > MLYYVTUWGNIJIB-BXKDBHETSA-N > C14H14N8O4S3 > 454.507 > 454.030013046 > 9 > 43 > -1.000068540897671 > 41.56867593652758 > 1 > 2 > 0 > 0 > (6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > -0.40 > -1.5194100909999997 > -2.97 > 1 > -1 > 4 > -1 > 10.870217504150338 > 2.835302418715249 > 0.25799005318157675 > 156.08999999999997 > 119.8562 > 7 > 1 > 4.87e-01 g/l > biotin > 0 $$$$