71262247 -OEChem-05201910533D 56 60 0 0 0 0 0 0 0999 V2000 4.6449 0.5330 -0.3707 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 -4.3388 -0.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3276 0.6441 -1.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4132 0.3995 0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 -2.9464 1.7242 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 -0.6520 0.4441 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 1.0984 1.2728 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2578 0.2209 0.8623 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 2.5529 0.4833 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 -2.9673 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 -2.9337 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 -4.4173 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9437 -2.0029 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 2.1215 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 1.9610 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 -0.2181 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 0.4556 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 -1.1238 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -0.8745 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 1.2981 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 1.7029 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 2.7525 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 -2.2812 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 -1.7543 -1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 1.9234 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -3.1548 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9395 -2.8900 -1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4791 4.0158 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7061 3.1959 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7919 4.2431 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1070 3.4364 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1096 -5.1966 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 -2.3287 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 -2.7153 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9228 -4.6312 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -2.1748 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 -2.1978 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6250 -3.5974 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2204 -2.0330 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 -0.4690 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 2.0646 1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 3.1292 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 1.9165 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 2.8238 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -0.6679 2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2696 -0.1316 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 -2.5181 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 -1.5839 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0342 1.1185 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -4.0422 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0748 -3.5711 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 4.8522 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0834 5.2447 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 3.1592 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8145 2.8498 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3884 4.4889 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 5 10 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 40 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 17 2 0 0 0 0 8 20 1 0 0 0 0 9 20 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 32 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > DB15145 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GAAICKUTDBZCMT-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC2=C(NCC3(N)COC3)N=C(N=C2C=C1)N1CCS(=O)(=O)C2=CC=CC=C2C1 > InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26) > GAAICKUTDBZCMT-UHFFFAOYSA-N > C22H25N5O3S > 439.53 > 439.167810859 > 8 > 56 > 45.99287739159783 > 1 > 2 > 0 > 1 > 4-(4-{[(3-aminooxetan-3-yl)methyl]amino}-6-methylquinazolin-2-yl)-2,3,4,5-tetrahydro-1lambda6,4-benzothiazepine-1,1-dione > 1.41 > 2.3060469229999994 > -3.70 > 0 > 5 > 1 > 19.560215108981797 > 15.515555272937933 > 8.456077750037505 > 110.44 > 121.4583 > 4 > 1 > 8.68e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$