23497 -OEChem-10061700193D 28 28 0 1 0 0 0 0 0999 V2000 -3.2583 -1.2310 0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 -2.1770 -0.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1399 0.8895 -0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 0.1681 -0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 1.9438 -0.7596 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 0.2676 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 0.5153 -0.4390 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6026 0.2375 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 -0.9667 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 1.4147 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 0.1188 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 -0.9947 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 1.3869 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 0.1822 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -1.7551 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 -0.6845 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 1.0203 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -0.0465 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6158 -1.8808 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 2.3575 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 2.1047 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 2.2452 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.3108 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 -2.8820 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 -2.8351 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2070 -1.5675 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0069 -1.3124 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 1.0714 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 11 2 0 0 0 0 4 14 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > DB13313 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XBBDACCLCFWBSI-ZETCQYMHSA-N/SDF?record_type=3d > COC(=O)[C@@H](N)CC1=CC=C(O)C(O)=C1 > InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1 > XBBDACCLCFWBSI-ZETCQYMHSA-N > C10H13NO4 > 211.217 > 211.084457903 > 4 > 28 > 21.247740029888888 > 1 > 3 > 0 > 1 > methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate > -0.20 > 0.6163784656666667 > -1.99 > 0 > 1 > 1 > 12.735157434138372 > 9.287385164328645 > 6.971131532520737 > 92.78 > 53.8472 > 4 > 1 > 2.15e+00 g/l > melevodopa > 0 $$$$