25230468 -OEChem-10051722473D 69 72 0 0 0 0 0 0 0999 V2000 -6.3974 0.0927 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 3.0000 0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6355 -0.1790 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 0.7612 -0.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3836 2.1958 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 0.0971 -0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9332 2.2699 0.0519 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6952 1.1372 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8372 0.5393 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8551 0.5559 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 0.4797 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 0.4965 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 1.0592 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 -4.1749 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3626 1.9273 1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3636 -0.4568 2.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3967 -0.4262 -2.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3859 1.9489 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 -3.7862 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -3.6427 -1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 -2.2732 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 -1.6187 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -0.2430 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 2.2304 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 -2.2515 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 -3.5997 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8131 -5.7078 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5439 0.8671 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 2.1238 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 1.7961 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 1.3616 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5039 1.4135 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0315 0.1226 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8389 1.8841 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9678 2.1990 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 -0.5732 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 0.9400 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 0.9691 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 -0.5560 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4433 1.9961 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8993 2.7302 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1606 2.1462 2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4595 -0.4442 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9818 -0.2329 3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0770 -1.4832 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4929 -0.4132 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1065 -1.4559 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0292 -0.1889 -3.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4640 2.0154 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1989 2.1817 -2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9144 2.7441 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 -4.1470 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 -4.2831 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 -4.2994 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 -3.6647 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.7940 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 -2.1015 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 3.2077 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -1.7593 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 -3.9315 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1291 -2.5058 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -3.9330 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 -6.1735 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 -6.0176 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -6.1159 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4881 3.0599 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 -0.1829 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3575 3.2069 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6048 -0.7937 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 30 2 0 0 0 0 3 13 2 0 0 0 0 3 23 1 0 0 0 0 4 28 1 0 0 0 0 4 30 1 0 0 0 0 4 67 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 5 68 1 0 0 0 0 6 31 2 0 0 0 0 6 33 1 0 0 0 0 7 34 3 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 28 2 0 0 0 0 24 29 2 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 69 1 0 0 0 0 M END > DB12504 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BNVPFDRNGHMRJS-UHFFFAOYSA-N/SDF?record_type=3d > CC1(C)CCC(=CC1)C1=C(NC(=O)C2=NC=C(N2)C#N)C=CC(=N1)C1CC(C)(C)OC(C)(C)C1 > InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33) > BNVPFDRNGHMRJS-UHFFFAOYSA-N > C27H35N5O2 > 461.61 > 461.279075387 > 5 > 69 > 53.55194835951487 > 1 > 2 > 0 > 0 > 5-cyano-N-[2-(4,4-dimethylcyclohex-1-en-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)pyridin-3-yl]-1H-imidazole-2-carboxamide > 5.58 > 4.530738213776087 > -4.83 > 0 > 4 > -1 > 14.779598019333076 > 5.807077822098286 > 4.19323862307559 > 103.69 > 134.61520000000002 > 4 > 1 > 6.87e-03 g/l > 4-cyano-N-[2-(4,4-dimethylcyclohex-1-en-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)pyridin-3-yl]-3H-imidazole-2-carboxamide > 0 $$$$