19003 -OEChem-10051719273D 46 48 0 1 0 0 0 0 0999 V2000 -0.8170 1.4846 0.4083 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 -2.6709 -0.8369 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 0.3887 -0.9304 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6385 -1.1185 1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7419 -1.1316 0.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1284 -0.7533 0.4282 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -0.9372 -0.1027 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 -1.4924 -1.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 -0.1398 1.2165 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1461 -1.2845 0.7497 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9692 0.0933 -0.3938 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6183 1.5593 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 -1.7953 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -0.4940 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3916 2.1445 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7767 2.4631 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 0.8983 -1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -0.5572 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 -0.8847 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3870 -0.3012 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 2.0167 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 0.5717 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 1.9401 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -0.1107 2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 -1.9780 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 -0.1485 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 -0.7646 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0113 3.1354 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4528 2.2722 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 1.5046 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 3.4849 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 2.0910 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 2.5285 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 0.9887 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 1.0794 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 -0.4791 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9318 -1.5209 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 1.9587 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 2.9888 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 0.5354 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 0.4430 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4239 2.1452 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 2.7177 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4688 -2.4096 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 -1.2744 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1707 0.1446 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 46 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 27 1 0 0 0 0 8 14 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > DB01000 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HGBLNBBNRORJKI-WCABBAIRSA-N/SDF?record_type=3d > [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O > InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1 > HGBLNBBNRORJKI-WCABBAIRSA-N > C15H23N3O4S > 341.426 > 341.140926929 > 5 > 46 > -0.03385838250010742 > 34.89102535036092 > 1 > 3 > 0 > 0 > (2S,5R,6R)-6-(1-aminocyclohexaneamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid > 0.56 > -1.9145717180744428 > -2.26 > 0 > 0 > 3 > 0 > 12.077202392830863 > 3.304205732178044 > 8.450183681449174 > 112.72999999999999 > 84.2196 > 3 > 1 > 1.90e+00 g/l > biotin > 0 $$$$