5452 -OEChem-10051719203D 51 54 0 1 0 0 0 0 0999 V2000 -3.7686 -1.2561 -0.1060 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -4.0273 0.6462 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 2.5755 0.3773 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.0269 0.1574 -0.4924 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 1.9435 -0.5987 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1376 0.9323 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 1.2965 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 -0.0983 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 1.6114 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 0.5967 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 0.7512 -1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 3.6270 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 -1.2111 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 1.0140 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.9542 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 0.4913 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 -1.8815 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 2.4178 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 -3.3091 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5175 1.3451 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -3.2269 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0815 3.2615 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 -3.9422 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 2.7247 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 -3.8394 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 2.7343 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 1.4938 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5304 0.4349 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 2.0343 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 0.5212 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 -0.7234 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 -0.7649 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 1.0883 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 2.1400 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1897 -0.1491 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5780 1.1080 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -0.0016 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 1.5429 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 4.3382 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 4.2029 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 3.2362 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -1.3727 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 2.9165 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 -3.8867 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 0.9428 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 4.3376 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 -4.9900 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1954 3.3758 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -2.7884 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 -4.3268 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 -4.3168 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 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 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > DB00679 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KLBQZWRITKRQQV-UHFFFAOYSA-N/SDF?record_type=3d > CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1 > InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 > KLBQZWRITKRQQV-UHFFFAOYSA-N > C21H26N2S2 > 370.575 > 370.153740222 > 2 > 51 > 0.9883341058613266 > 43.257003379233794 > 1 > 0 > 0 > 1 > 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine > 5.93 > 5.469305906000001 > -5.64 > 0 > 1 > 4 > 1 > 8.927985751271665 > 6.48 > 113.52260000000001 > 4 > 0 > 8.55e-04 g/l > tetrahydrofolic acid > 1 $$$$