2474 -OEChem-02042013403D 49 50 0 1 0 0 0 0 0999 V2000 -0.0084 0.0139 1.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3135 0.5416 0.1259 N 0 0 1 0 0 0 0 0 0 0 0 0 1.2097 0.4589 -0.5539 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 1.1382 -0.3928 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9730 2.6364 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 1.2544 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 3.3965 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 2.7426 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 -0.8810 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 0.4673 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7059 -1.4707 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8545 -2.9478 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 -0.0823 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 -3.5514 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 0.7182 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -1.4039 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7093 0.1851 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 -1.9372 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 2.1440 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 -2.2802 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9903 -1.1427 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 0.9959 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 3.0647 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 2.7882 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 0.9055 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5905 1.1293 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 3.3988 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 4.4415 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 2.8730 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 3.2421 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5837 -1.4591 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 -1.0171 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6094 -0.9925 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -1.3553 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 -3.5080 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8965 -3.0603 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 0.9933 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1905 -4.6085 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0812 -3.4824 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0064 -3.0384 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 0.7894 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 -2.9699 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 2.2038 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 2.6446 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 2.7062 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -2.4625 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -1.8180 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -3.2542 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9704 -1.5580 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > DB00297 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LEBVLXFERQHONN-UHFFFAOYSA-N/SDF?record_type=3d > CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C > InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) > LEBVLXFERQHONN-UHFFFAOYSA-N > C18H28N2O > 288.4277 > 288.220163528 > 2 > 49 > 0.9097361875100665 > 34.19720497494675 > 1 > 1 > 0 > 1 > 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide > 3.31 > 4.515518884333334 > -3.47 > 0 > 1 > 2 > 1 > 13.623539229353204 > 8.003403055870814 > 32.34 > 90.19330000000001 > 5 > 1 > 9.77e-02 g/l > 3-(piperazin-1-yl)-1,2-benzothiazole > 1 $$$$