11955855 -OEChem-10051722323D 49 51 0 1 0 0 0 0 0999 V2000 2.4062 5.2118 -0.8927 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 -2.7483 -0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 -0.5335 0.9914 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 2.2220 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -5.1614 -0.4215 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1336 0.6555 0.3565 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 0.0601 0.3239 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0874 1.2133 -0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5414 -1.1068 0.3564 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 -2.8264 0.3358 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5053 -3.8507 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 -5.0598 -0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 -1.4395 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 -4.0153 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 0.7700 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 1.3656 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 1.4820 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 2.8077 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 2.6913 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 3.4123 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0073 3.5401 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 1.0975 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5029 0.0856 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1997 -1.0543 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1431 0.0211 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4290 1.1606 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6252 -0.0007 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7241 -3.1124 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 -3.9376 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 -3.5402 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -4.7886 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 -6.0347 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 -1.1297 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 -1.4473 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 -4.3069 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 -3.8943 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 -5.4841 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 1.0093 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 3.2172 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 -0.3055 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1856 3.8598 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8560 2.9104 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 4.4117 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 -0.8209 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7262 -1.9663 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9055 2.0713 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0809 0.7507 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0320 -0.9791 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9127 0.2043 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 22 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 37 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 40 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 44 1 0 0 0 0 8 23 2 0 0 0 0 8 26 1 0 0 0 0 9 24 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 24 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > DB11662 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SYYBDNPGDKKJDU-ZDUSSCGKSA-N/SDF?record_type=3d > CC1=NC=C(NC(=O)NC2=C(OC[C@@H]3CNCCO3)C=C(C)C(Br)=C2)N=C1 > InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1 > SYYBDNPGDKKJDU-ZDUSSCGKSA-N > C18H22BrN5O3 > 436.31 > 435.090603 > 6 > 49 > 40.68010449674156 > 1 > 3 > 0 > 1 > 3-(5-bromo-4-methyl-2-{[(2S)-morpholin-2-yl]methoxy}phenyl)-1-(5-methylpyrazin-2-yl)urea > 1.43 > 2.0105039583333335 > -4.27 > 0 > 3 > 1 > 15.604580000410444 > 10.467224506033899 > 8.192244315213504 > 97.4 > 107.24029999999998 > 5 > 1 > 2.36e-02 g/l > 3-{5-bromo-4-methyl-2-[(2S)-morpholin-2-ylmethoxy]phenyl}-1-(5-methylpyrazin-2-yl)urea > 0 $$$$