5413 -OEChem-02042013433D 29 28 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8788 -0.1960 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8785 0.1960 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 -1.2272 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 1.2271 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 -1.4168 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7493 1.4170 -1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 -1.0267 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 1.0266 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 -0.4101 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 0.7127 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 0.4100 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4435 -0.7126 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -1.4488 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 -2.0872 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 1.4484 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 2.0871 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 -1.5289 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -1.3362 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -2.3571 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 1.5292 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 1.3368 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 2.3573 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 -1.9216 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 -0.9532 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 -0.1977 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 1.9214 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 0.9533 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 0.1974 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 M CHG 1 1 1 M END > DB08837 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CBXCPBUEXACCNR-UHFFFAOYSA-N/SDF?record_type=3d > CC[N+](CC)(CC)CC > InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 > CBXCPBUEXACCNR-UHFFFAOYSA-N > C8H20N > 130.2511 > 130.159574645 > 0 > 29 > 1.0 > 17.315848567113353 > 1 > 0 > 1 > 0 > tetraethylazanium > -1.24 > -2.5449353321384125 > -4.78 > 0 > 1 > 0 > 1 > 0.0 > 54.8961 > 4 > 1 > 2.77e-03 g/l > 3-(piperazin-1-yl)-1,2-benzothiazole > 1 $$$$