16115747 -OEChem-10051720533D 55 59 0 1 0 0 0 0 0999 V2000 0.5026 -2.3143 -0.7878 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8597 0.0331 -2.2729 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4001 0.4844 -0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -1.9803 0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 -1.9760 1.3805 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 0.3791 0.2492 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1545 1.9308 -0.8922 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 2.6770 0.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 4.7704 0.8477 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0591 -2.3669 1.0192 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3653 -3.8381 1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 -4.3384 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7902 -3.1449 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -2.2276 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 -0.6779 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 -1.7786 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 -0.4386 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 -0.3136 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8368 0.8755 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 1.6150 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -0.0938 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9950 1.1802 -2.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9015 -0.1562 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3526 0.1672 1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 0.0516 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1255 0.3093 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 0.3738 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 2.5898 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 4.0076 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2245 0.3075 -1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 3.8929 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1514 -1.7736 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 -3.9100 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 -4.4228 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -4.5779 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 -5.2335 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8023 -3.1825 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -3.1548 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 -1.9204 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9228 -2.3927 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2476 -2.1596 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 -1.2356 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 0.2968 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 0.0681 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1221 2.2608 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 0.7787 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8390 0.7433 -3.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 -0.3601 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9967 0.2103 2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4055 0.5769 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 1.6521 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4360 4.3751 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8542 -0.5265 -2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5529 1.2202 -2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 4.2434 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 25 1 0 0 0 0 2 30 1 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 39 1 0 0 0 0 6 15 2 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 29 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 50 1 0 0 0 0 28 31 2 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > DB06916 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LBCGUKCXRVUULK-QGZVFWFLSA-N/SDF?record_type=3d > [H][C@@]1(CCCN1C1=NC(=NC(C)=C1)N1C=CN=C1)C(=O)NCCC1=CC2=C(OCO2)C=C1 > InChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1 > LBCGUKCXRVUULK-QGZVFWFLSA-N > C22H24N6O3 > 420.4644 > 420.190988664 > 7 > 55 > 0.09121108218754768 > 44.69444461532203 > 1 > 1 > 0 > 1 > (2R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]pyrrolidine-2-carboxamide > 2.24 > 2.474395831666668 > -3.12 > 1 > 0 > 5 > 0 > 14.798348637190996 > 5.638811880723171 > 94.40000000000002 > 125.17460000000003 > 6 > 1 > 3.21e-01 g/l > biotin > 0 $$$$