24889392 -OEChem-10051722543D 72 77 0 0 0 0 0 0 0999 V2000 -3.9018 2.2209 -0.8508 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.5102 0.3484 0.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5389 -1.5619 -0.7315 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1840 -1.5629 -0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9469 -0.9372 -0.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7908 -0.4587 0.6156 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 0.1953 -0.3831 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 2.0438 -0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8242 -1.2773 -0.2841 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 0.6369 0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 1.1586 0.3554 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7078 -1.1135 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5404 0.0617 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7468 -1.3840 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7952 -0.1332 1.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6310 1.0150 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3205 -0.6261 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5356 -0.6228 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8608 -0.4949 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8389 -0.4751 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0615 0.4626 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9256 -1.9938 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 -0.4016 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 0.5681 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2391 -1.1610 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 1.5439 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9220 0.1933 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8964 -1.7430 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 -0.2296 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9782 0.5035 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 0.9331 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2372 -2.1180 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7258 -0.0379 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 0.9902 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 -0.1018 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 2.1387 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 1.1030 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 -0.0453 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 2.1952 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2054 0.1673 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1648 -1.4494 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1706 -1.9916 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0023 -0.7630 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8880 0.6111 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1082 -2.1009 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4027 -1.9969 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5133 -0.6371 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3782 0.7154 2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2078 1.9026 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2285 1.3568 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1753 0.0284 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7906 -0.0118 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9297 -0.5629 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5600 0.5010 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4000 -1.2451 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1502 0.3658 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7857 0.3793 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7904 1.4710 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0169 -2.0143 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5180 -2.8286 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6743 -2.1696 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6689 0.9480 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1293 -2.4832 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8331 -1.2652 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2082 1.4749 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5083 -3.1644 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -1.0067 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 3.0005 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5693 1.5749 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 -0.9295 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 3.0959 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 2.0277 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 40 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 8 26 2 0 0 0 0 8 31 1 0 0 0 0 9 33 2 0 0 0 0 10 33 1 0 0 0 0 10 40 1 0 0 0 0 10 69 1 0 0 0 0 11 37 1 0 0 0 0 11 40 1 0 0 0 0 11 72 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 30 2 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 25 32 1 0 0 0 0 27 62 1 0 0 0 0 28 32 2 0 0 0 0 28 63 1 0 0 0 0 29 31 2 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 30 65 1 0 0 0 0 31 34 1 0 0 0 0 32 66 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 67 1 0 0 0 0 36 39 2 0 0 0 0 36 68 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 M END > DB12874 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CVWXJKQAOSCOAB-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C=C2)C2=CN3C(SC4=C3C=CC(OCCN3CCOCC3)=C4)=N2)=NO1 > InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36) > CVWXJKQAOSCOAB-UHFFFAOYSA-N > C29H32N6O4S > 560.67 > 560.220574708 > 6 > 72 > 61.50621029234888 > 0 > 2 > 0 > 0 > 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-(4-{10-[2-(morpholin-4-yl)ethoxy]-7-thia-2,5-diazatricyclo[6.4.0.0²,⁶]dodeca-1(8),3,5,9,11-pentaen-4-yl}phenyl)urea > 5.13 > 5.163252871000001 > -4.04 > 1 > 6 > 0 > 15.584600356712556 > 10.432569278455668 > 6.615482359089901 > 106.16 > 168.2389 > 8 > 0 > 5.09e-02 g/l > quizartinib > 0 $$$$