9815689 -OEChem-10051722393D 34 33 0 1 0 0 0 0 0999 V2000 1.2158 -0.3516 0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 -1.2460 1.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 2.6966 -1.2167 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6798 -0.7094 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 -0.5070 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7387 -1.4395 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 0.2457 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 -1.6281 -0.1926 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3949 0.5129 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 -2.3415 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2984 1.3244 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -0.3597 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 0.8816 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4434 1.0396 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 1.8820 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7756 -1.2857 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 0.2681 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 0.0477 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 -1.4829 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -2.4147 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 -0.8511 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1821 -0.3277 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 1.2021 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 -2.2143 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8823 -0.4378 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2554 1.0580 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 -2.5976 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 -1.7109 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 -3.2757 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8510 2.2960 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2648 1.5022 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4799 0.7949 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9307 0.3022 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0259 1.9235 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 15 3 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > DB12040 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CQVWXNBVRLKXPE-UHFFFAOYSA-N/SDF?record_type=3d > CCCCCCC(C)OC(=O)C(=C)C#N > InChI=1S/C12H19NO2/c1-4-5-6-7-8-11(3)15-12(14)10(2)9-13/h11H,2,4-8H2,1,3H3 > CQVWXNBVRLKXPE-UHFFFAOYSA-N > C12H19NO2 > 209.289 > 209.141578856 > 2 > 34 > 24.30304822448997 > 1 > 0 > 0 > 1 > octan-2-yl 2-cyanoprop-2-enoate > 4.10 > 3.798213338 > -3.93 > 0 > 0 > 0 > -7.19621632114319 > 50.09 > 59.20950000000001 > 8 > 1 > 2.44e-02 g/l > 2-octyl cyanoacrylate > 0 $$$$