4747 -OEChem-10051719383D 49 52 0 0 0 0 0 0 0999 V2000 -4.5053 -0.0460 0.1656 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4744 -0.6940 0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3411 1.1313 -0.2567 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 0.4218 -0.6222 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -5.1428 -0.0979 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -0.0923 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 1.4228 -0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9383 0.4189 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 0.0353 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 1.6094 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 1.0170 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 0.7759 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 0.6341 -1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 -0.9151 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2476 1.5727 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1934 -1.2494 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5944 1.4849 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 -1.9616 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 2.8455 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5318 -2.5756 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 2.6282 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 -3.2771 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 3.9778 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 -3.5850 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 3.8696 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -4.3064 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 -0.9684 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -0.2891 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4608 2.3482 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8068 0.6214 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6703 0.6789 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3456 0.8010 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7172 -0.9153 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6721 1.7612 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 2.5171 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 1.9473 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 0.2075 -1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 1.5868 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 -0.1233 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 -0.1822 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3855 1.5181 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5883 -1.4214 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 -1.7937 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 3.0166 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -2.8365 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3386 2.5632 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 4.9427 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 -4.6022 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 4.7466 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 2 42 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 26 3 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > DB01608 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LUALIOATIOESLM-UHFFFAOYSA-N/SDF?record_type=3d > OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1 > InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2 > LUALIOATIOESLM-UHFFFAOYSA-N > C21H23N3OS > 365.492 > 365.156183063 > 4 > 49 > 0.9594641257595968 > 40.87398681136786 > 1 > 1 > 0 > 1 > 10-[3-(4-hydroxypiperidin-1-yl)propyl]-10H-phenothiazine-2-carbonitrile > 3.78 > 3.1051113470000002 > -3.79 > 0 > 1 > 4 > 1 > 15.179288989266741 > 8.37418913324778 > 50.5 > 108.39740000000003 > 4 > 1 > 5.90e-02 g/l > biotin > 0 $$$$