23586040 -OEChem-10051721203D 55 57 0 1 0 0 0 0 0999 V2000 -0.5943 0.2985 -0.5431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6297 -3.0508 -0.9048 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5572 -1.7543 -0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -2.3729 0.9981 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3337 -0.7492 -2.8866 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 -0.4048 0.6938 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 3.2441 -0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 -2.1618 0.9392 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2608 -3.3385 1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.9526 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 -2.7427 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 -0.5107 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 -2.5742 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 -0.1849 -1.5881 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8996 1.3248 -1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 -2.7101 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 1.8780 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7916 -1.5549 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0305 1.9383 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 2.3144 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7205 2.4494 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 2.8255 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0174 2.8929 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 0.7974 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 0.9688 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 1.8793 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 2.1906 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 3.0605 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 -1.3243 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5517 -4.0614 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -2.9713 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9691 -4.5423 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 -4.6086 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5338 -2.3300 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8074 -2.9765 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 -0.6576 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 1.5569 -2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 1.8785 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 -1.9746 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -3.5821 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -2.9936 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1011 -0.5942 -3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -0.2536 -3.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 -1.8780 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 -1.3016 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5873 1.5929 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 2.2796 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 -0.4704 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 2.5014 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 3.1733 2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5545 3.2913 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9871 0.1817 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1314 1.8012 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 2.3596 -2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1819 3.9179 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 4 39 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 6 48 1 0 0 0 0 7 27 2 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > DB08422 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GEIDRYBJURDUSW-MOPGFXCFSA-N/SDF?record_type=3d > [H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCCNC1=CC=NC=C1 > InChI=1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1 > GEIDRYBJURDUSW-MOPGFXCFSA-N > C21H27N5O2 > 381.4714 > 381.216475133 > 5 > 55 > 1.8090711790621992 > 41.156932687654546 > 1 > 3 > 0 > 1 > (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-{2-[(pyridin-4-yl)amino]ethyl}pyrrolidine-2-carboxamide > 0.99 > 0.2873216583333329 > -3.35 > 1 > 2 > 3 > 2 > 15.29488405716065 > 8.855548488637437 > 100.35000000000001 > 108.9476 > 8 > 1 > 1.72e-01 g/l > tetrahydrofolic acid > 0 $$$$