448953 -OEChem-10051721113D 68 70 0 1 0 0 0 0 0999 V2000 -3.7732 0.3574 0.1891 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 1.0705 -1.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5152 0.9559 1.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 -2.4224 -1.9316 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 -0.3880 1.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 -0.1710 0.7824 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 -2.1072 -0.4012 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 -0.6356 -0.7905 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 2.4218 -0.7324 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1704 6.0684 0.7404 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.5375 -1.1988 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6461 -2.0535 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9042 -0.9819 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3535 -3.3771 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6099 -2.3067 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7169 -3.1607 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 -3.3827 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 -1.2933 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 -4.2140 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0607 -2.0851 1.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 -3.4181 1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 -0.4102 -0.6822 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3389 -0.8755 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 -1.7366 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 0.6883 -1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 -0.6067 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7628 2.0867 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 3.6496 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 4.6432 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 3.8910 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 5.8628 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 5.1295 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8922 -1.7010 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6569 -2.2726 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1989 -1.5156 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7955 -0.4284 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5382 -0.3656 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4759 -3.9342 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7286 -3.9927 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0581 -2.8600 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6114 -2.1146 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3885 -2.6712 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1654 -4.1294 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 -0.4802 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7486 -3.1535 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 -3.9529 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3677 -0.3426 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 -1.0387 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 -5.1271 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 -4.5214 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6596 -1.4959 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 -2.2746 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7810 -3.2335 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8196 -4.0027 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 -0.1657 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 -1.9539 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -0.5464 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 0.5172 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 0.6575 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -0.8689 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 2.7981 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 2.1277 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 1.7480 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 4.5094 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 3.1326 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 6.6901 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 5.4044 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 6.9715 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 4 24 2 0 0 0 0 5 26 2 0 0 0 0 6 23 1 0 0 0 0 6 44 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 24 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 8 60 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 63 1 0 0 0 0 10 31 2 0 0 0 0 10 32 1 0 0 0 0 10 68 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 64 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 M CHG 1 10 1 M END > DB07934 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KMUXFASJKPVMGU-HXUWFJFHSA-O/SDF?record_type=3d > [H][C@](CCNC1=CC=[NH+]C=C1)(NC(=O)CNS(=O)(=O)C1CCCCC1)C(=O)N1CCCCC1 > InChI=1S/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/p+1/t20-/m1/s1 > KMUXFASJKPVMGU-HXUWFJFHSA-O > C22H36N5O4S > 466.617 > 466.248800355 > 5 > 68 > 0.9813414354244336 > 51.548365608887295 > 1 > 4 > 1 > 1 > 4-{[(3R)-3-(2-cyclohexanesulfonamidoacetamido)-4-oxo-4-(piperidin-1-yl)butyl]amino}pyridin-1-ium > -0.21 > -0.28625281692702575 > -3.74 > 1 > 1 > 3 > 1 > 12.218134882734436 > 9.72750795443132 > 8.775003503633522 > 121.74999999999999 > 124.86639999999997 > 9 > 1 > 9.23e-02 g/l > biotin > 0 $$$$