54708673 -OEChem-10051722363D 74 78 0 1 0 0 0 0 0999 V2000 -2.6813 -1.9042 -0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -2.6822 2.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -3.3785 -2.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 4.5680 0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 -2.6191 0.8305 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 -2.2820 -1.3312 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 -1.8049 0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 -0.8301 -1.9677 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2625 -0.4890 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 -0.9761 0.2003 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6388 0.2051 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 -1.6211 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5786 -0.9796 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1643 0.1887 -1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8869 0.2181 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5456 -1.7019 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 1.2259 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 -2.4861 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 -2.9657 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6357 -2.7696 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 2.3965 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 -3.7498 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 3.5147 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 2.3628 1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 -2.8697 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6306 4.5645 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 3.4640 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 5.7809 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 3.4628 1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 -1.6120 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 5.6774 -2.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4241 2.8855 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 -1.2096 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3094 -0.4324 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 -0.2784 -1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -1.4632 2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6177 0.5904 -2.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4744 0.1818 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 1.2325 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2728 -0.3383 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0268 -2.4560 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4095 -2.0211 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5590 0.0816 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5584 1.1267 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1602 -0.6052 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2061 -1.7003 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 0.6899 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 -0.1265 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -2.4500 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5498 -1.0321 2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 0.7892 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 1.6240 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -4.3667 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 -4.4701 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0989 -2.2859 3.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 3.5597 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 1.4977 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 5.9638 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 6.6576 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 4.4905 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 2.8990 2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 5.5363 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 6.5915 -2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 4.8326 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 1.8518 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 2.8958 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 3.4673 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2173 0.0672 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1007 -2.5332 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8675 -0.9443 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 -1.1131 2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 -0.0011 -3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5049 0.9912 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 1.4243 -2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 55 1 0 0 0 0 3 20 2 0 0 0 0 4 26 2 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 25 2 0 0 0 0 6 25 1 0 0 0 0 6 30 2 0 0 0 0 7 30 1 0 0 0 0 7 33 1 0 0 0 0 8 30 1 0 0 0 0 8 35 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 19 20 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 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 24 27 2 0 0 0 0 24 57 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 37 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 M END > DB11878 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SLVAPEZTBDBAPI-GDLZYMKVSA-N/SDF?record_type=3d > CCC1=CC(CC[C@@]2(CC(O)=C(CC3=NN4C(=N3)N=C(C)C=C4C)C(=O)O2)C2CCCC2)=CC(CC)=N1 > InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1 > SLVAPEZTBDBAPI-GDLZYMKVSA-N > C29H37N5O3 > 503.6358 > 503.289640075 > 6 > 74 > 0.0627524031360595 > 56.993016460804405 > 0 > 1 > 0 > 0 > (6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-4-hydroxy-5,6-dihydro-2H-pyran-2-one > 5.13 > 5.259837182333333 > -4.68 > 1 > 0 > 5 > 0 > 8.233990978010866 > 6.128578527360545 > 102.50000000000001 > 154.90770000000003 > 8 > 0 > 1.04e-02 g/l > tetrahydrofolic acid > 0 $$$$