54758501 -OEChem-10051723433D 61 65 0 0 0 0 0 0 0999 V2000 6.5431 -0.6990 0.2060 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4882 -1.5720 0.7748 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8081 -3.6593 0.1859 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 1.8645 0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4310 1.3908 0.2011 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 2.5810 -0.6249 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2013 2.2652 -0.6964 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 0.5122 0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 -3.3672 -0.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 0.5876 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5265 2.6018 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5287 0.7633 1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9166 2.7131 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 2.0434 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7811 1.5039 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 3.3137 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 0.9514 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 3.4921 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 1.1298 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 2.4002 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 1.7396 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 1.4169 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 0.1259 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 -0.3159 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 1.7065 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 -1.8909 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4329 0.6452 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 -2.4676 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -2.7890 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -1.6357 2.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5112 -2.5337 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -1.9570 2.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -3.7559 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 -4.3372 -2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7427 -4.7676 -2.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1635 3.6156 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5899 2.0814 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 -0.1537 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 0.1989 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8710 3.3762 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5874 3.1815 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9091 -0.2264 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4711 1.3635 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4624 1.9390 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8111 2.1240 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1789 0.5136 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2924 4.1747 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8358 -0.0460 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 4.4864 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 0.2670 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 3.5330 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 2.6480 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5104 0.5965 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 -2.6641 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 -1.1868 3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 -2.7517 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -1.7567 3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -3.5178 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 -4.4073 -2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0568 -5.1886 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4817 -4.7164 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 33 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 51 1 0 0 0 0 7 21 2 0 0 0 0 7 22 1 0 0 0 0 8 21 1 0 0 0 0 8 24 2 0 0 0 0 9 29 1 0 0 0 0 9 33 1 0 0 0 0 9 58 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 17 48 1 0 0 0 0 18 20 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > DB13164 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FDMQDKQUTRLUBU-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CC1)C1=CC=C(NC2=NC(OC3=CC=CC(NC(=O)C=C)=C3)=C3SC=CC3=N2)C=C1 > InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30) > FDMQDKQUTRLUBU-UHFFFAOYSA-N > C26H26N6O2S > 486.59 > 486.183795275 > 6 > 61 > 53.20845497558544 > 1 > 2 > 0 > 0 > N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}thieno[3,2-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide > 5.22 > 5.474233900333334 > -4.79 > 1 > 5 > 1 > 14.45282113967486 > 13.84830371430349 > 7.958210137355572 > 82.61999999999999 > 140.66629999999998 > 7 > 0 > 7.92e-03 g/l > N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}thieno[3,2-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide > 0 $$$$