107841 -OEChem-10061700273D 56 58 0 0 0 0 0 0 0999 V2000 1.0995 -3.5717 1.2182 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 0.5856 -2.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6324 0.6474 -0.5013 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 -1.2880 0.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9452 3.6411 0.7524 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -0.8370 -0.4406 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 -0.1485 -0.2644 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 2.4958 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 1.5876 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 0.4109 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -1.2923 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4645 -1.6797 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 4.2348 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 4.6429 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 -2.4694 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 -2.9121 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 -0.5452 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 -1.2468 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0607 4.7706 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 5.8124 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 -2.8448 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -0.9248 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -3.6877 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 -2.0756 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 -2.0201 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 -3.2491 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8805 -0.3610 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0446 0.5703 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7158 1.7544 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 1.9064 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 2.7947 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 1.2562 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 2.0968 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 3.4725 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 5.0160 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 4.2006 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 4.9984 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0842 0.3366 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 -0.2848 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 5.6342 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 5.1229 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 4.0154 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 6.4213 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 6.4764 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 5.4749 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -3.7540 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 -4.6465 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5564 -2.4407 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 -1.6524 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7305 -3.8567 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 0.6835 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2424 0.5879 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4321 -0.3614 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3249 2.6943 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5115 1.7609 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7982 1.7270 -0.7832 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 10 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 27 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 22 1 0 0 0 0 7 27 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 21 1 0 0 0 0 16 23 2 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 25 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > DB13645 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PQXGNJKJMFUPPM-UHFFFAOYSA-N/SDF?record_type=3d > CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN(CC)CC)C=C1 > InChI=1S/C22H27N3O3S/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27) > PQXGNJKJMFUPPM-UHFFFAOYSA-N > C22H27N3O3S > 413.54 > 413.177312915 > 4 > 56 > 44.85573956303371 > 1 > 1 > 0 > 1 > ethyl N-{10-[3-(diethylamino)propanoyl]-10H-phenothiazin-2-yl}carbamate > 4.21 > 4.004420940333333 > -4.64 > 1 > 3 > 1 > 18.474853434965905 > 12.897057341442036 > 9.701329883673191 > 61.88000000000001 > 119.3014 > 8 > 1 > 9.45e-03 g/l > ethyl N-{10-[3-(diethylamino)propanoyl]phenothiazin-2-yl}carbamate > 0 $$$$