22024915 -OEChem-10051722333D 50 53 0 0 0 0 0 0 0999 V2000 -2.5846 1.1382 1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 -1.2681 0.9768 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 2.3864 -0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9161 -0.1568 -0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 0.5430 -0.6776 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 -3.1745 -0.7069 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -1.7686 -1.0988 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -0.8211 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 0.1232 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 -1.1521 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 -2.1080 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 0.2900 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 -2.2536 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 -0.7225 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 2.3986 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5012 -2.0187 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8108 3.0479 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9061 -1.4340 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9680 2.2304 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1585 0.9257 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 0.9286 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 -2.9471 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 0.1632 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 2.0775 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 0.5469 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3944 2.4612 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2391 1.6959 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6204 -0.2366 1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3480 -0.8950 2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 1.2791 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -3.2467 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 2.2786 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7314 3.0097 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 -3.0629 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1575 -1.9586 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2773 2.9729 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7341 4.1020 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6074 -2.0747 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2357 -1.3632 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5330 2.1935 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3190 3.0937 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4628 0.8641 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1875 0.8536 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 1.2773 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -3.8106 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 -0.7267 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 2.6827 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 3.3557 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2727 2.0081 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9933 -1.4790 2.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 5 44 1 0 0 0 0 6 11 1 0 0 0 0 6 22 2 0 0 0 0 7 14 2 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 3 0 0 0 0 29 50 1 0 0 0 0 M END > DB11737 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QQLKULDARVNMAL-UHFFFAOYSA-N/SDF?record_type=3d > C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1 > InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) > QQLKULDARVNMAL-UHFFFAOYSA-N > C22H21N3O4 > 391.427 > 391.153206168 > 7 > 50 > 42.07837581579879 > 1 > 1 > 0 > 1 > N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine > 2.88 > 3.0294626429999996 > -4.49 > 0 > 4 > 0 > 16.143808147010805 > 4.624278414231561 > 74.73000000000002 > 105.81689999999999 > 2 > 1 > 1.26e-02 g/l > N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine > 0 $$$$