208908 -OEChem-10051719333D 66 70 0 0 0 0 0 0 0999 V2000 3.3937 0.0960 2.4647 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 3.4855 0.1002 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8366 2.6763 -0.0204 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7942 1.5926 0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 3.5435 1.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 2.2061 -0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 -1.6025 0.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 4.5648 0.1823 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 -1.7001 0.7395 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 -4.6448 -0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 -3.9765 0.5586 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 3.7716 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 4.4318 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7701 3.9349 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3104 2.8228 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0149 -0.6538 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 0.7240 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 -2.3134 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7158 -0.9686 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2639 2.7492 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3382 1.3862 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2225 -3.3553 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9159 -1.6766 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0385 -2.6960 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 4.4024 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5163 -3.0116 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 -1.6703 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 -4.8854 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0863 -0.8975 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -2.4138 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 -1.6118 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 -0.8684 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 -2.3845 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9728 -1.1408 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3305 -0.5423 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4548 0.8158 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4688 -1.3439 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7172 1.3721 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7312 -0.7877 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8553 0.5704 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 2.7715 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2432 3.6402 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 5.4284 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 4.5220 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5447 3.6222 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5494 4.7022 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4673 5.4904 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0099 -0.1648 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8347 3.5733 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9796 0.9509 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9394 -1.4643 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 3.8794 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 4.4499 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 5.4035 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2410 -3.7936 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -0.9586 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 -0.3176 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -3.0141 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2952 -5.9262 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 -2.9744 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 -0.3916 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 -1.9841 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5754 1.4501 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3849 -2.4037 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6174 -1.4119 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8380 1.0038 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 38 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 7 31 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 47 1 0 0 0 0 9 24 1 0 0 0 0 9 27 1 0 0 0 0 9 56 1 0 0 0 0 10 22 1 0 0 0 0 10 28 2 0 0 0 0 11 24 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 63 1 0 0 0 0 37 39 2 0 0 0 0 37 64 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > DB01259 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BCFGMOOMADDAQU-UHFFFAOYSA-N/SDF?record_type=3d > CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1 > InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) > BCFGMOOMADDAQU-UHFFFAOYSA-N > C29H26ClFN4O4S > 581.058 > 580.134731942 > 7 > 66 > 0.6480967061058637 > 61.18680631374861 > 0 > 2 > 0 > 0 > N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)quinazolin-4-amine > 5.18 > 4.6385087983333335 > -4.42 > 1 > 1 > 5 > 1 > 16.436491865676707 > 7.262927927247154 > 106.35000000000001 > 152.41719999999998 > 11 > 0 > 2.23e-02 g/l > biotin > 0 $$$$