46834118 -OEChem-05201910333D 64 68 0 1 0 0 0 0 0999 V2000 -5.9397 -2.2685 0.5666 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6790 -4.8318 0.5292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 1.7990 0.5805 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 3.7685 0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 3.9148 0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 -1.6132 -0.9798 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 -0.6992 1.0257 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7008 0.7627 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 -1.2637 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 1.6054 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 -0.4069 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2744 1.0462 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2472 -0.8789 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 -2.6532 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -0.9848 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6262 2.9796 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3896 -1.6655 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 -0.2551 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -3.2000 1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 -2.3667 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 3.1222 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9674 -1.8281 -1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2599 -0.4178 -2.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 -1.2043 -2.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 3.6021 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0847 0.7203 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 2.0492 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 2.3591 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 -0.3250 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 4.5355 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 2.9826 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3791 4.2257 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 -2.5891 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 -3.9170 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0732 -6.1042 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2178 -1.2725 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 1.2203 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7038 0.7614 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 -3.3155 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -0.3659 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 3.5018 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 0.3560 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 -4.2744 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -2.7905 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8569 -2.4406 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 0.0660 -3.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8521 -1.3314 -3.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 4.9094 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9715 0.8246 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 0.3715 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 1.6281 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 0.0385 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -0.4391 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 5.5075 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7637 2.7527 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 -1.9505 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1556 4.9522 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7720 -2.2320 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0913 -2.7474 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 -4.3195 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3349 -3.7847 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2778 -6.5413 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9950 -6.0203 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2591 -6.7627 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 12 2 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 21 2 0 0 0 0 5 21 1 0 0 0 0 5 25 1 0 0 0 0 5 48 1 0 0 0 0 6 29 1 0 0 0 0 6 33 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 30 2 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > DB14889 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KPJDVVCDVBFRMU-AREMUKBSSA-N/SDF?record_type=3d > COCCNCCC1=CC(NC2=NC=C3C[C@@H](C4=CC=CC=C4F)C4=CC=CC=C4C3=N2)=CC=C1 > InChI=1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)/t26-/m1/s1 > KPJDVVCDVBFRMU-AREMUKBSSA-N > C29H29FN4O > 468.576 > 468.232539733 > 5 > 64 > 51.260013004507385 > 1 > 2 > 0 > 0 > (6R)-6-(2-fluorophenyl)-N-(3-{2-[(2-methoxyethyl)amino]ethyl}phenyl)-5H,6H-benzo[h]quinazolin-2-amine > 5.45 > 6.128199348666667 > -5.64 > 1 > 5 > 1 > 13.802091627597486 > 9.527734415023163 > 59.07 > 138.10539999999997 > 9 > 0 > 1.06e-03 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$