3634 -OEChem-06141815413D 49 51 0 0 0 0 0 0 0999 V2000 -3.6888 0.9843 0.0071 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -1.8154 -0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9703 4.2405 -1.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 -0.4126 -0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 -0.0832 -0.1056 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 -0.8553 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 0.3489 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 0.8191 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 0.4091 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 1.3660 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 -1.5594 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4605 0.3728 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 2.7246 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2216 -1.0437 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 2.1705 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 -1.5954 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 3.1245 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 -0.7841 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8065 -2.3890 -1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8869 0.8956 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 3.8162 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 -2.9928 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9793 -1.3883 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 -3.5778 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1072 -2.7749 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 -1.5334 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 -1.3949 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 1.0072 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 0.8990 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -1.0735 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1214 -1.2244 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 -2.1975 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.2804 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2751 -0.1963 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 2.5441 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 4.1754 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9052 -3.0023 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 -1.7656 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6368 -3.0848 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6202 0.1142 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1428 1.3634 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 1.6596 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5373 3.5401 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 4.6798 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 -3.6487 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8824 -0.7841 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0701 -4.6580 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0876 -3.2244 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 4.9676 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 49 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 11 19 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > DB14061 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MFZWMTSUNYWVBU-UHFFFAOYSA-N/SDF?record_type=3d > CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(CO)C=C1 > InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 > MFZWMTSUNYWVBU-UHFFFAOYSA-N > C20H24N2O2S > 356.48 > 356.155849195 > 4 > 49 > 40.56750190859393 > 1 > 2 > 0 > 1 > 1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one > 3.87 > 3.7357912926666663 > -4.33 > 1 > 3 > 1 > 17.947414029171817 > 14.787850078743098 > 8.66988196715969 > 52.57 > 107.78560000000002 > 7 > 1 > 1.68e-02 g/l > hycanthone > 0 $$$$