2081 -OEChem-10061700173D 35 35 0 1 0 0 0 0 0999 V2000 5.8949 -0.4031 -0.0641 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 0.8097 0.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -1.4644 0.0902 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 -1.3016 -0.4311 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 0.6748 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 0.1218 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 2.0760 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 -0.2255 1.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4354 -0.0099 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 -0.3519 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2889 -0.0418 -0.1548 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2399 1.0554 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 -1.1935 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 0.9335 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3612 -1.3154 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 0.8877 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 -0.2519 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 0.7697 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 -0.8541 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 2.5469 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 2.7328 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7959 2.0685 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 -1.2909 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 0.0293 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 -0.1116 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 0.4090 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8158 1.9809 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3435 -2.0291 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2555 1.7698 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -2.2454 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 0.4761 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4675 1.0655 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 1.8619 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6114 -1.7151 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9636 -1.1181 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 4 11 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 17 2 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > DB13233 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FZSPJBYOKQPKCD-UHFFFAOYSA-N/SDF?record_type=3d > CC(N)C(=O)OC(C)(C)CC1=CC=C(Cl)C=C1 > InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3 > FZSPJBYOKQPKCD-UHFFFAOYSA-N > C13H18ClNO2 > 255.74 > 255.1026065 > 2 > 35 > 26.988806307759866 > 1 > 1 > 0 > 1 > 1-(4-chlorophenyl)-2-methylpropan-2-yl 2-aminopropanoate > 2.82 > 2.8815134330000003 > -3.83 > 0 > 1 > 1 > 7.3387504704717115 > 52.32000000000001 > 68.4958 > 5 > 1 > 3.77e-02 g/l > alaproclate > 0 $$$$