3957 -OEChem-10051719153D 50 53 0 0 0 0 0 0 0999 V2000 -3.8155 -5.0246 0.1273 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 -0.7628 -0.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 1.5199 -0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 0.4133 -0.3468 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 2.4290 1.4314 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 0.3090 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 1.5838 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -0.9476 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 0.2956 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 1.6411 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -0.8347 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -1.0010 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6404 1.6187 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 -1.2108 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 -0.1847 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 1.0440 -1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 1.9818 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 -2.0566 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 0.4752 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 -2.4696 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 3.2474 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 -3.2933 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 -3.5014 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8135 4.0951 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 3.6430 1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 -0.7860 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -2.2238 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 2.5248 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 1.5934 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6215 -1.0968 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 -1.8702 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 1.7448 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 2.5142 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -1.7086 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 -0.8169 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 -0.7012 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 0.1398 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 1.5676 -2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4964 0.7562 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 -1.9161 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 -2.6365 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 3.5803 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -4.0727 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 5.0795 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 4.2655 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8979 -0.2367 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 -0.3142 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0180 -2.2788 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4803 -2.7910 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 -2.7148 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > DB00455 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JCCNYMKQOSZNPW-UHFFFAOYSA-N/SDF?record_type=3d > CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2 > InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 > JCCNYMKQOSZNPW-UHFFFAOYSA-N > C22H23ClN2O2 > 382.883 > 382.144805697 > 2 > 50 > 0.0021512051239645164 > 41.675132935182525 > 1 > 0 > 0 > 1 > ethyl 4-{13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate > 4.80 > 4.554579307 > -4.46 > 0 > 0 > 4 > 0 > 4.333617086511285 > 42.43 > 116.9769 > 2 > 1 > 1.34e-02 g/l > biotin > 0 $$$$