9893171 -OEChem-10051722583D 66 70 0 0 0 0 0 0 0999 V2000 -5.2363 0.1718 -2.8918 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 2.5553 -0.6888 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 -3.6556 1.6063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 0.3057 -2.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6212 -0.9025 1.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4852 -2.3851 2.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 0.9432 -0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 -1.7843 0.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 0.5263 -0.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 2.9411 1.9762 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1126 1.8243 1.3313 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4755 -2.0912 0.1487 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5395 0.5268 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 0.1423 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6098 -0.9556 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 -1.3450 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 2.3678 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6619 2.7917 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4345 -2.9751 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7777 -3.4302 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 2.2416 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1228 1.6216 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 1.4242 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 1.1119 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 2.7446 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 2.4480 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 1.3477 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 -0.9900 -2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3104 -0.3371 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -2.0438 -1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 -1.1235 -3.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 -0.9845 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 2.6024 2.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5069 -1.8213 1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2855 -0.5747 -1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 -1.7910 2.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3332 -1.4476 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 1.1102 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1590 0.7089 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 0.3101 1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 0.3686 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6558 -1.2432 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1043 -1.1366 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1873 -1.9308 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 -1.5476 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4565 2.9401 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 2.6121 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 2.3259 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 3.8744 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0166 -4.4097 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7568 -3.5300 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5545 -2.7245 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 1.0551 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 3.4159 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 -1.1554 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0754 0.7300 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 -1.9778 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 -3.0529 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 -1.9017 -2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -0.3626 -3.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -0.9775 -4.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 -2.1094 -3.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8686 3.0019 3.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5450 -1.2265 3.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 -2.5927 3.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1152 -1.6631 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 19 2 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 32 1 0 0 0 0 5 36 1 0 0 0 0 6 34 1 0 0 0 0 6 36 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 27 1 0 0 0 0 9 29 1 0 0 0 0 9 56 1 0 0 0 0 10 26 1 0 0 0 0 10 33 2 0 0 0 0 11 27 2 0 0 0 0 11 33 1 0 0 0 0 12 34 2 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 55 1 0 0 0 0 29 32 2 0 0 0 0 29 35 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 33 63 1 0 0 0 0 35 37 2 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > DB13088 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MVWATCATLSSVBH-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)OC1=C2C(NC3=C(Cl)C=NC4=C3OCO4)=NC=NC2=CC(OCCN2CCN(CC2)C(C)=O)=C1 > InChI=1S/C25H29ClN6O5/c1-15(2)37-20-11-17(34-9-8-31-4-6-32(7-5-31)16(3)33)10-19-21(20)24(29-13-28-19)30-22-18(26)12-27-25-23(22)35-14-36-25/h10-13,15H,4-9,14H2,1-3H3,(H,27,28,29,30) > MVWATCATLSSVBH-UHFFFAOYSA-N > C25H29ClN6O5 > 528.99 > 528.1887958 > 10 > 66 > 54.72681047377746 > 1 > 1 > 0 > 0 > 1-[4-(2-{[4-({6-chloro-2H-[1,3]dioxolo[4,5-b]pyridin-7-yl}amino)-5-(propan-2-yloxy)quinazolin-7-yl]oxy}ethyl)piperazin-1-yl]ethan-1-one > 3.33 > 2.6142079776666662 > -3.62 > 1 > 5 > 0 > 11.818341116599985 > 6.611047948461014 > 111.17000000000002 > 136.76269999999997 > 8 > 0 > 1.28e-01 g/l > 1-[4-(2-{[4-({6-chloro-2H-[1,3]dioxolo[4,5-b]pyridin-7-yl}amino)-5-isopropoxyquinazolin-7-yl]oxy}ethyl)piperazin-1-yl]ethanone > 0 $$$$