21158881 -OEChem-10051720423D 50 51 0 1 0 0 0 0 0999 V2000 -4.8379 0.7095 0.7765 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7899 -0.1333 -1.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 -1.9688 1.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 -1.0711 0.4371 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 -0.3885 -0.9466 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 4.7860 1.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 -1.3589 -0.0704 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4434 -2.9609 0.6588 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7122 -2.3063 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7274 -3.9287 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5541 -0.7464 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 0.8768 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 -1.1050 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -2.9048 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 -0.4204 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 1.6833 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 1.3455 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 3.4274 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3169 -0.5023 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 -2.3022 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 2.9586 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 2.6207 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 -1.1009 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 4.7907 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -2.1989 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 -3.5767 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -2.4237 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 -1.8867 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 -0.6857 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -3.4096 2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 -4.6976 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1867 -4.4399 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1934 0.1257 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 -1.5749 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 -0.6376 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 -3.8412 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3418 -1.2733 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 1.3300 -2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 0.7548 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 3.5764 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 2.9738 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 0.4285 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -2.7685 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9566 -0.6326 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 5.4681 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 5.2131 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 0.6779 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7021 -0.2949 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 4.4998 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 5.7379 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 47 1 0 0 0 0 2 15 1 0 0 0 0 2 48 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 27 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 29 1 0 0 0 0 6 24 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 13 35 1 0 0 0 0 14 20 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > DB04778 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LPSXGZAUAOMRNU-FZKQIMNGSA-N/SDF?record_type=3d > C[C@@H](N[C@@H](NCC(O)O)NC1=CC=C(CN)C=C1)C1=CC=CC=C1 > InChI=1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1 > LPSXGZAUAOMRNU-FZKQIMNGSA-N > C18H26N4O2 > 330.4246 > 330.205576096 > 6 > 50 > 0.9993294782364273 > 36.58066688080828 > 1 > 6 > 0 > 1 > 2-{[(R)-{[4-(aminomethyl)phenyl]amino}({[(1R)-1-phenylethyl]amino})methyl]amino}ethane-1,1-diol > 0.50 > 1.6425509020000002 > -3.08 > 0 > 1 > 2 > 1 > 13.698510992161829 > 12.194487828398113 > 9.407953971951056 > 102.57 > 96.76650000000002 > 9 > 0 > 2.74e-01 g/l > biotin > 0 $$$$