11717074 -OEChem-10051722423D 50 52 0 1 0 0 0 0 0999 V2000 5.6914 0.8675 0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2336 -0.5561 -0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6333 0.6366 1.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 1.9717 -0.3550 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7149 1.0890 -0.4011 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2280 -0.0729 -0.8282 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4353 1.5410 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 0.2166 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0001 2.0407 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 0.7859 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 1.1762 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -1.4573 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7015 -0.5150 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 1.3879 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 -1.9404 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 -2.2199 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0418 -0.2997 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3838 0.6514 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4335 1.6678 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 3.0502 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 -3.2045 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -3.4840 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -3.9763 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 0.5599 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6609 0.0837 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 1.9152 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 -0.0885 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 0.7109 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 2.3483 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 2.1285 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 3.0464 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 -0.0150 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 0.4089 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -1.2624 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6643 2.1387 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 -1.3612 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3919 -1.8513 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 -0.9068 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6932 1.3703 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 2.5314 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 3.5156 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 3.8664 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 2.7180 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 -3.5867 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 -4.0852 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 -4.9602 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6461 0.3871 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6463 0.2863 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5505 -0.9829 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4337 -1.2756 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 50 1 0 0 0 0 3 24 2 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 22 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > DB12220 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UEBBYLJZCHTLEG-UTKZUKDTSA-N/SDF?record_type=3d > COC1=CC=C2[C@H]([C@@H](CN(C)CC(O)=O)CCC2=C1)C1=CC=CC=C1 > InChI=1S/C21H25NO3/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24)/t17-,21+/m1/s1 > UEBBYLJZCHTLEG-UTKZUKDTSA-N > C21H25NO3 > 339.435 > 339.183443669 > 4 > 50 > 37.57068935686735 > 1 > 1 > 0 > 1 > 2-({[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl}(methyl)amino)acetic acid > 3.87 > 1.0729272596348183 > -4.56 > 1 > 3 > 0 > 1.6781458900871042 > 10.590686860776584 > 49.769999999999996 > 98.8587 > 6 > 1 > 9.24e-03 g/l > ({[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl}(methyl)amino)acetic acid > 0 $$$$