42636651 -OEChem-05201911213D 69 74 0 1 0 0 0 0 0999 V2000 -8.8228 0.2386 -0.8127 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1607 -3.7402 0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0770 -0.1222 1.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7374 2.4781 3.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 -1.3400 -1.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 1.2556 -0.8698 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 1.7225 0.9768 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 1.8810 1.0709 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9438 2.4295 2.6798 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2274 1.0618 -1.7542 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3004 -0.4016 -2.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6679 -1.4808 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 -2.6529 -1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 1.0867 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1849 2.0576 -2.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6575 -2.4737 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 -3.6175 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1518 1.6352 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 1.3840 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 0.7107 -2.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 1.3072 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 0.9319 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2421 0.6393 -2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4309 0.8454 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1788 0.0517 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 -0.7966 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6668 0.1536 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7311 -0.6620 1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 2.2782 2.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 0.0503 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7744 0.3269 2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 -1.7355 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3076 0.2726 -1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 -1.4618 2.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8829 0.0739 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -2.5249 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 -2.3874 2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6990 0.3119 -1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4878 0.2129 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1553 1.2820 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1846 -0.5373 -2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -0.6161 -2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 -0.5224 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -1.8405 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4043 -3.0570 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 -2.5649 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 1.8708 -3.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 3.0852 -2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 1.9996 -3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 -2.1099 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 -2.6255 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -4.6116 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 -3.2922 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 0.4863 -3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 1.5665 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 0.3494 -3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 1.7706 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8914 1.5256 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7663 0.4176 3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5739 1.3373 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 -1.8898 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 0.3158 -2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 -1.3715 3.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5129 -0.0148 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 -3.2525 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 -3.0050 3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1619 0.4060 -2.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6508 2.2642 1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2672 2.7108 3.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 29 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 8 29 1 0 0 0 0 8 57 1 0 0 0 0 9 29 1 0 0 0 0 9 68 1 0 0 0 0 9 69 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 17 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 32 2 0 0 0 0 27 30 2 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 34 2 0 0 0 0 30 35 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 36 1 0 0 0 0 32 61 1 0 0 0 0 33 38 2 0 0 0 0 33 62 1 0 0 0 0 34 37 1 0 0 0 0 34 63 1 0 0 0 0 35 39 2 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 M END > DB15367 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YPCLDHGBEKZGEB-RUDKWAFVSA-N/SDF?record_type=3d > C[C@H](CN1CCOCC1)N1C(NC(N)=O)=NC2=C1C=CC(\C=C1/C3=CC=CC=C3COC3=CC(F)=CC=C13)=C2 > InChI=1S/C30H30FN5O3/c1-19(17-35-10-12-38-13-11-35)36-27-9-6-20(15-26(27)33-30(36)34-29(32)37)14-25-23-5-3-2-4-21(23)18-39-28-16-22(31)7-8-24(25)28/h2-9,14-16,19H,10-13,17-18H2,1H3,(H3,32,33,34,37)/b25-14+/t19-/m1/s1 > YPCLDHGBEKZGEB-RUDKWAFVSA-N > C30H30FN5O3 > 527.6 > 527.233268009 > 5 > 69 > 55.40188437299936 > 1 > 2 > 0 > 0 > (5-{[(2E)-6-fluoro-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene]methyl}-1-[(2R)-1-(morpholin-4-yl)propan-2-yl]-1H-1,3-benzodiazol-2-yl)urea > 4.23 > 4.690590354390154 > -4.90 > 0 > 6 > 1 > 8.72442987137694 > 6.9135083544921345 > 94.64000000000001 > 158.63229999999993 > 5 > 0 > 6.66e-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 $$$$