253602 -OEChem-10051721013D 38 39 0 1 0 0 0 0 0999 V2000 -1.7335 -0.8982 -0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8712 0.6748 2.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 -2.4793 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 -0.3094 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 1.9213 -0.7843 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 1.4544 -0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6500 0.0927 0.3551 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0262 0.3232 0.9647 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6080 1.5091 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 1.4260 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 0.9632 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 1.8956 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -0.3895 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 -2.1481 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 1.4662 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 -0.8190 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 0.1090 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -3.0813 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9961 -1.7109 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 2.1435 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 -0.2074 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 -0.5206 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5212 1.2220 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 2.3493 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 1.4313 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 2.4299 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 0.7900 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 1.4566 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 2.9546 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 -1.1240 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 2.1936 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 -1.8863 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 -3.1487 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 -2.7283 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 -4.0777 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2851 -2.2719 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 -1.8645 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0383 -2.0841 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 28 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 6 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > DB07374 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YKJYKKNCCRKFSL-RDBSUJKOSA-N/SDF?record_type=3d > [H][C@]1(O)CN[C@]([H])(CC2=CC=C(OC)C=C2)[C@]1([H])OC(C)=O > InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1 > YKJYKKNCCRKFSL-RDBSUJKOSA-N > C14H19NO4 > 265.305 > 265.131408101 > 4 > 38 > 0.9940191342162531 > 28.188885542868764 > 1 > 2 > 0 > 1 > (2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl acetate > 0.97 > 0.7312822379999993 > -2.11 > 0 > 1 > 2 > 1 > 13.766854111930687 > 9.220643194596148 > 67.79 > 69.30189999999999 > 5 > 1 > 2.07e+00 g/l > biotin > 0 $$$$