46186786 -OEChem-07222300263D 73 78 0 0 0 0 0 0 0999 V2000 -4.2039 2.2249 -0.8265 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.8252 0.3512 0.7848 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8442 -1.5554 -0.7652 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8770 -1.5629 -0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4074 0.1522 -1.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6409 -0.9389 -0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1052 -0.4579 0.5648 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 0.1947 -0.3623 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 2.0434 -0.4596 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5170 -1.2784 -0.1667 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1776 0.6300 0.4792 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.1503 0.4599 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0305 -1.1185 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8450 0.0723 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0590 -1.3813 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0077 -0.6286 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1200 -0.1399 1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9380 1.0235 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8429 -0.6179 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5486 -0.4980 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6886 -0.9159 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4194 -1.8191 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7765 0.6159 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9167 -0.4008 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8982 0.5714 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5447 -1.1569 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6626 0.4973 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6321 1.5448 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2256 0.1984 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 -1.7432 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3946 -0.2325 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 0.9304 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5454 -2.1165 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4135 -0.0428 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 0.9860 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 -0.1041 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 2.1307 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 1.0950 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 -0.0498 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 2.1852 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8945 0.1619 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4909 -1.9924 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4949 -1.4619 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3036 -0.7475 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1864 0.6259 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4155 -2.0920 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7223 -2.0011 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7061 0.7038 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8438 -0.6478 2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5285 1.3727 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5175 1.9069 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4881 0.0266 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0903 -0.0001 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7757 -1.0114 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2971 -1.8407 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0220 -1.6700 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0204 -2.7690 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5083 -1.9187 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4364 0.8273 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5874 1.5132 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8586 0.4473 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8850 1.4666 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9700 0.9554 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -2.4854 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 -1.2696 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8181 -3.1636 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8394 -0.0645 -2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2512 1.5650 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 -1.0060 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7734 2.9911 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 -0.9324 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 3.0833 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2863 2.0168 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 67 1 0 0 0 0 6 41 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 24 1 0 0 0 0 8 28 1 0 0 0 0 8 31 1 0 0 0 0 9 28 2 0 0 0 0 9 32 1 0 0 0 0 10 34 2 0 0 0 0 11 34 1 0 0 0 0 11 41 1 0 0 0 0 11 68 1 0 0 0 0 12 38 1 0 0 0 0 12 41 1 0 0 0 0 12 73 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 27 2 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 2 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 29 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 27 62 1 0 0 0 0 29 63 1 0 0 0 0 30 33 2 0 0 0 0 30 64 1 0 0 0 0 31 32 2 0 0 0 0 31 65 1 0 0 0 0 32 35 1 0 0 0 0 33 66 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 39 1 0 0 0 0 36 69 1 0 0 0 0 37 40 2 0 0 0 0 37 70 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 M END > DBMET03691 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BDDKOCILLICHON-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)(CO)C1=CC(NC(=O)NC2=CC=C(C=C2)C2=CN3C(SC4=C3C=CC(OCCN3CCOCC3)=C4)=N2)=NO1 > InChI=1S/C29H32N6O5S/c1-29(2,18-36)25-16-26(33-40-25)32-27(37)30-20-5-3-19(4-6-20)22-17-35-23-8-7-21(15-24(23)41-28(35)31-22)39-14-11-34-9-12-38-13-10-34/h3-8,15-17,36H,9-14,18H2,1-2H3,(H2,30,32,33,37) > BDDKOCILLICHON-UHFFFAOYSA-N > C29H32N6O5S > 576.67 > 576.215489328 > 7 > 73 > 2.064091915934502 > 62.51394916073218 > 1 > 3 > 0 > 0 > 3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-(4-{10-[2-(morpholin-4-yl)ethoxy]-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-4-yl}phenyl)urea > 3.7319769932985745 > 1 > 0 > 6 > 0 > 14.650715961036353 > 8.276562594071411 > 6.530914149719523 > 126.39 > 170.0136 > 9 > 0 > 3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-(4-{10-[2-(morpholin-4-yl)ethoxy]-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-4-yl}phenyl)urea > 0 $$$$