76958312 -OEChem-10051722593D 64 69 0 1 0 0 0 0 0999 V2000 -4.5230 3.5836 1.6718 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0569 -4.4662 0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 0.8829 0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 2.2149 -0.6853 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 -0.0289 -0.3028 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 0.8610 -0.5337 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 -2.3154 0.0835 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 -1.4839 -0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1081 -1.1615 -0.4244 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3888 -0.8539 -0.2272 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1803 0.8131 0.5293 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1719 2.5161 -0.4437 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0428 3.4259 -0.2826 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2981 3.9232 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 4.5244 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 3.5024 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3485 2.5634 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 0.9673 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 -1.2257 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 -0.3934 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8247 -3.6552 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 -2.0713 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 -0.5900 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6395 -3.2093 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8886 -4.7091 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 -1.8060 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8144 0.4356 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 -1.9965 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 0.2451 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 -0.9710 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 -0.2556 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6629 -0.2935 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8128 -1.0394 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7704 1.0050 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0362 -0.4456 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0406 1.5074 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8621 1.8093 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 3.4589 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 4.7338 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 5.4654 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0537 4.5363 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5800 3.8502 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3866 2.8084 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1141 1.6081 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 2.6389 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 4.4021 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 -3.8423 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1426 -1.1349 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4793 -3.7435 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5041 -2.0111 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5569 -3.0925 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 -4.7248 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5096 -5.7025 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9206 -3.2156 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -2.6213 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 1.3909 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 -2.9485 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 1.0854 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 -2.0733 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3956 -1.8074 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7664 -2.0550 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9413 1.6618 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9629 -0.9849 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1797 2.5147 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 31 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 5 19 2 0 0 0 0 6 18 2 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 19 1 0 0 0 0 8 20 2 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 59 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 60 1 0 0 0 0 11 35 2 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 50 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 24 54 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > DB13109 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WXUUCRLKXQMWRY-OYRHEFFESA-N/SDF?record_type=3d > O=C(NC1=CC=NC=C1)NC1=CC=C(C=C1)C1=NC(=NC(=N1)N1[C@H]2CC[C@@H]1COC2)N1CCOCC1 > InChI=1S/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-20/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34)/t20-,21+ > WXUUCRLKXQMWRY-OYRHEFFESA-N > C25H28N8O3 > 488.552 > 488.228436794 > 9 > 64 > 51.06102193303447 > 1 > 2 > 0 > 0 > 3-{4-[4-(morpholin-4-yl)-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl}-1-(pyridin-4-yl)urea > 2.19 > 3.8302689016666656 > -3.94 > 0 > 6 > 0 > 15.778813050787331 > 11.145828974437633 > 5.688351220820418 > 117.63000000000001 > 149.55019999999993 > 5 > 1 > 5.60e-02 g/l > 3-{4-[4-(morpholin-4-yl)-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl}-1-(pyridin-4-yl)urea > 0 $$$$