23729147 -OEChem-10051721063D 52 55 0 0 0 0 0 0 0999 V2000 -5.9175 2.5206 0.1811 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7185 -0.8845 -0.4081 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 -0.3116 1.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3186 0.6235 -0.2009 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 2.2716 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 1.6641 -0.1377 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8215 2.9025 0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -0.6491 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 -1.2864 2.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -0.4138 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 -0.4747 2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 0.3694 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9717 -1.5153 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3909 0.4215 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4191 0.2003 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 -1.0999 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1364 1.2796 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6539 -1.0875 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0252 -0.0708 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -2.4206 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0886 1.0710 -1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6061 -1.2962 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 -0.3529 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3235 -0.2170 -1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6749 1.2697 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 -2.7125 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7902 -1.6835 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 1.8825 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 0.3298 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5267 -1.3580 2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 -2.3110 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 -1.3755 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 0.1425 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9708 -1.0092 3.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 0.5017 2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 1.3855 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9469 0.4643 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -2.5069 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5752 -1.6408 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1890 1.4893 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8531 0.0607 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1160 -1.9448 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -3.2320 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6470 1.9112 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7912 -2.2993 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0654 -0.3796 -2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 -3.7406 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8481 -1.9385 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 1.1356 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 2.6547 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8024 2.6597 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5230 3.8633 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 23 1 0 0 0 0 4 28 2 0 0 0 0 5 25 2 0 0 0 0 5 28 1 0 0 0 0 6 25 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 28 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 24 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > DB07642 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GYKIQIOWVKCVBP-UHFFFAOYSA-N/SDF?record_type=3d > NC1=NC2=CC=CC(OCC3CCN(CC4=CC=CC=C4F)CC3)=C2C(N)=N1 > InChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26) > GYKIQIOWVKCVBP-UHFFFAOYSA-N > C21H24FN5O > 381.4466 > 381.19648862 > 6 > 52 > 1.7651801592882985 > 41.07768115000191 > 1 > 2 > 0 > 1 > 5-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine > 3.23 > 3.2373648459999997 > -3.89 > 0 > 2 > 4 > 2 > 16.544292880199816 > 8.240616380225953 > 90.29 > 110.02210000000002 > 5 > 1 > 4.88e-02 g/l > tetrahydrofolic acid > 0 $$$$