24754814 -OEChem-10051721153D 55 56 0 1 0 0 0 0 0999 V2000 -4.5637 1.2267 1.4760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -2.3718 -0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 0.1147 -1.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 3.9069 -0.6714 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 -3.5071 0.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 2.5200 1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 -1.0845 0.0755 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 2.4054 -0.3566 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 -2.3992 -0.4844 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2148 -3.2734 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -2.6631 1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 -1.1726 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 -2.9264 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 0.0800 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 1.3556 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 -2.7455 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 4.5132 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 -2.0715 -1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 2.9099 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 3.4384 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 5.1257 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 5.5952 -1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 -1.7725 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -0.5538 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9544 -2.7148 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3307 -0.2773 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1706 -2.4385 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 -1.2197 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9817 -2.3124 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -3.1654 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9759 -4.3377 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -3.0145 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 -2.9117 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 -0.6370 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 -0.7148 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -4.0168 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -2.6670 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 1.3582 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 1.4918 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.8069 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 -1.1319 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -2.7167 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 2.8128 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 2.7664 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 3.8992 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 5.8320 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 5.6730 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 4.4049 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 5.1652 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 6.3424 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 6.1075 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 0.1787 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 -3.6685 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9708 -3.1725 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3117 -1.0181 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 16 2 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > DB08152 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ONXGIEJBNQLITK-INIZCTEOSA-N/SDF?record_type=3d > [H][C@@]1(COC(=O)CC2=CC(Cl)=CC=C2)CCCN1C(=O)CNC(=O)OC(C)(C)C > InChI=1S/C20H27ClN2O5/c1-20(2,3)28-19(26)22-12-17(24)23-9-5-8-16(23)13-27-18(25)11-14-6-4-7-15(21)10-14/h4,6-7,10,16H,5,8-9,11-13H2,1-3H3,(H,22,26)/t16-/m0/s1 > ONXGIEJBNQLITK-INIZCTEOSA-N > C20H27ClN2O5 > 410.892 > 410.160849691 > 3 > 55 > -3.487325482684744e-07 > 42.88327676710736 > 1 > 1 > 0 > 1 > [(2S)-1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)pyrrolidin-2-yl]methyl 2-(3-chlorophenyl)acetate > 2.74 > 2.6400037783333334 > -4.15 > 0 > 0 > 2 > 0 > 17.46729327951094 > 13.457538755481318 > -4.050639814706322 > 84.94 > 104.67369999999998 > 9 > 1 > 2.90e-02 g/l > tetrahydrofolic acid > 0 $$$$