25174099 -OEChem-10051721013D 54 58 0 1 0 0 0 0 0999 V2000 -3.9140 -2.8657 0.4918 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0302 1.5989 -0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6520 3.5609 -0.9658 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 -1.6407 1.9518 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 1.6720 -1.4206 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8192 2.3546 1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 -2.3066 0.6705 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -0.0830 0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6560 4.0559 1.2798 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -2.2292 -0.3049 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3043 0.7515 1.2424 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 0.8443 -0.5575 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4667 0.4884 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 -0.4072 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2095 -0.5407 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4332 -1.8586 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9683 -1.6114 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2061 1.7965 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 -0.5514 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 -1.8396 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 0.4382 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5242 3.2062 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 -1.4034 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 -1.7717 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 -2.6468 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 -1.5082 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 0.1352 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 -0.9194 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7553 0.6055 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 -1.0358 -1.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 0.0260 -2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5554 1.9467 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 1.7384 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 1.3395 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3404 0.0685 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0876 1.3832 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1981 -0.7404 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3857 -0.1326 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5745 -2.4364 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8424 -2.4527 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2615 1.8442 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9689 1.4595 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 0.5385 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 3.7406 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8704 5.0385 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 -2.2668 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 -3.4330 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -3.0978 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 -1.2776 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -1.4837 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 0.3954 -3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1036 0.4721 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8388 2.9974 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4371 1.3392 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 4 24 2 0 0 0 0 5 29 1 0 0 0 0 5 32 1 0 0 0 0 6 33 2 0 0 0 0 7 20 1 0 0 0 0 7 23 2 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 8 43 1 0 0 0 0 9 22 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 46 1 0 0 0 0 11 27 1 0 0 0 0 11 33 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > DB07397 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ITADELAVAWJACR-NSHDSACASA-N/SDF?record_type=3d > [H][C@@]1(CC(N)=O)CCCC2=C1C1=C(S2)N=C(NC1=O)C(=O)NCC1=CC=C2OCC(=O)NC2=C1 > InChI=1S/C22H21N5O5S/c23-15(28)7-11-2-1-3-14-17(11)18-20(30)26-19(27-22(18)33-14)21(31)24-8-10-4-5-13-12(6-10)25-16(29)9-32-13/h4-6,11H,1-3,7-9H2,(H2,23,28)(H,24,31)(H,25,29)(H,26,27,30)/t11-/m0/s1 > ITADELAVAWJACR-NSHDSACASA-N > C22H21N5O5S > 467.498 > 467.126339497 > 6 > 54 > -0.27192268674061904 > 47.153318157418965 > 1 > 4 > 0 > 1 > (13S)-13-(carbamoylmethyl)-3-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-triene-5-carboxamide > 1.35 > 0.7911442733333338 > -4.36 > 0 > 0 > 5 > 0 > 11.586491298636714 > 7.4277942423032846 > -0.9826745608260119 > 151.98000000000002 > 121.60659999999996 > 5 > 1 > 2.02e-02 g/l > biotin > 0 $$$$