24864553 -OEChem-10051722523D 59 62 0 0 0 0 0 0 0999 V2000 3.8932 -3.5202 -0.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -3.2214 0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 0.2605 1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5309 -0.9484 -0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5384 -0.3025 1.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0839 2.3774 0.2303 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9214 1.3910 1.4376 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 0.6341 -1.1851 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 3.6631 1.6877 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 0.0346 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 1.1705 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 1.1756 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6659 0.1997 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 -1.2157 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 0.9021 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 -0.9146 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1485 -2.3124 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 -2.1614 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6307 0.9061 -1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 1.4528 -2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 2.4151 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 1.1834 -3.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 1.4568 -3.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 0.3367 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 0.1199 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3580 0.3736 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 -0.3383 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6283 4.8399 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5076 -0.2890 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7260 0.1691 1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9212 -0.5428 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -3.5861 -1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5777 -4.0145 2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9339 -0.5013 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9402 -1.1935 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 -1.2906 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3538 0.6951 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2696 -0.8149 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 1.6677 -2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 1.1899 -3.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 1.6725 -4.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 0.7086 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 3.7008 2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7679 0.7357 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1345 -0.5859 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 4.7071 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 5.1101 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 5.6816 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1633 0.3741 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4890 -0.9084 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7435 -4.6192 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 -2.9548 -2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8467 -3.3692 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3036 -4.8219 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5574 -3.4117 2.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5925 -4.4555 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2654 -1.5422 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4740 -0.2695 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1581 -1.9699 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 32 1 0 0 0 0 2 18 1 0 0 0 0 2 33 1 0 0 0 0 3 24 2 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 34 2 0 0 0 0 6 11 2 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 21 2 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 8 42 1 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 44 1 0 0 0 0 27 31 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 34 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > DB12776 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BBTFKAOFCSOZMB-UHFFFAOYSA-N/SDF?record_type=3d > CNC1=NC(C2=CC=CC(NC(=O)C3=CC=C(C=C3)C(=O)OC)=C2)=C2C=C(OC)C(OC)=CC2=N1 > InChI=1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30) > BBTFKAOFCSOZMB-UHFFFAOYSA-N > C26H24N4O5 > 472.501 > 472.174669889 > 7 > 59 > 50.31986159848147 > 1 > 2 > 0 > 0 > methyl 4-({3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl}carbamoyl)benzoate > 4.03 > 4.389721613666667 > -5.02 > 1 > 4 > 0 > 17.39205865610233 > 12.540852132287057 > 4.55593887227407 > 111.67 > 134.1897 > 8 > 1 > 4.49e-03 g/l > methyl 4-({3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl}carbamoyl)benzoate > 0 $$$$