456390 -OEChem-10051720433D 41 43 0 1 0 0 0 0 0999 V2000 6.6410 -0.9384 0.7458 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 -3.2342 -0.5296 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3263 0.1412 -1.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 1.9779 1.5418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 -0.5757 -1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -0.6461 1.2477 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 1.6210 -0.5153 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 2.2821 0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 -0.0216 -0.0131 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9628 -0.3531 -0.3261 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1964 -1.8642 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6765 -2.5002 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -2.1001 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 1.4877 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 1.8278 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9373 2.0410 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7894 0.2896 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 -0.0359 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 2.5303 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 0.9738 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -1.3289 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.6665 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 -1.6180 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8296 -0.6225 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 -0.3940 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6255 0.1186 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6972 -2.3176 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2643 -2.0783 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3022 -2.1861 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7547 -3.5909 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8967 -2.5182 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 -2.5257 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 -0.2705 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 2.0017 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8762 1.9226 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7138 -0.2389 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 1.4580 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9634 3.1047 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 3.5405 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0487 -2.1067 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 1.4475 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 23 1 0 0 0 0 3 10 1 0 0 0 0 3 36 1 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 M END > DB04866 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LVASCWIMLIKXLA-CABCVRRESA-N/SDF?record_type=3d > [H][C@]1(O)CCCN[C@]1([H])CC(=O)CN1C=NC2=C(C=C(Cl)C(Br)=C2)C1=O > InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m1/s1 > LVASCWIMLIKXLA-CABCVRRESA-N > C16H17BrClN3O3 > 414.681 > 413.014181779 > 5 > 41 > 0.9954099013367819 > 37.16596914761082 > 1 > 2 > 0 > 1 > 7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}-3,4-dihydroquinazolin-4-one > 1.38 > 1.7095168736666668 > -3.56 > 0 > 1 > 3 > 1 > 18.277039605396272 > 14.585321731872638 > 9.284800969964735 > 82.0 > 95.8668 > 4 > 1 > 1.14e-01 g/l > tetrahydrofolic acid > 0 $$$$