2801 -OEChem-10051719323D 45 47 0 0 0 0 0 0 0999 V2000 4.8378 -1.0542 -1.4359 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 -0.2626 -0.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 3.9753 0.1824 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 0.7185 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 -0.7504 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -0.7066 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 -1.5197 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 -0.5128 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.3577 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 -0.8398 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 2.0592 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 2.6787 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -0.6816 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3883 -1.0208 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -1.8831 1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 -1.2701 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -1.1872 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7017 -1.4493 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.7953 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 -1.5731 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 3.8368 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5958 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 0.3502 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 0.9535 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 -2.5460 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 -1.4143 3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 -0.5776 2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 0.5133 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 2.7583 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 1.9270 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 2.0099 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 2.7970 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2298 -0.2464 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 -0.9718 -2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 -2.3648 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 -1.3725 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 -1.6921 -2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 -2.2031 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 -1.9067 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 3.6065 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 3.0751 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 4.7875 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 5.5931 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 3.9972 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 4.7333 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > DB01242 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GDLIGKIOYRNHDA-UHFFFAOYSA-N/SDF?record_type=3d > CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2 > InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 > GDLIGKIOYRNHDA-UHFFFAOYSA-N > C19H23ClN2 > 314.852 > 314.154976453 > 2 > 45 > 0.9936864894632765 > 35.730103537501726 > 1 > 0 > 0 > 1 > (3-{14-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)dimethylamine > 5.04 > 4.882613470666667 > -4.34 > 0 > 1 > 3 > 1 > 9.19697706986717 > 6.48 > 95.41040000000001 > 4 > 1 > 1.44e-02 g/l > tetrahydrofolic acid > 1 $$$$