134436906 -OEChem-05122012083D 70 75 0 1 0 0 0 0 0999 V2000 8.5099 -3.5570 -1.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4965 -2.2985 0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6420 -4.1659 0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8838 0.9728 0.9527 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1755 1.5401 0.4557 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3277 0.9724 -0.9039 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2831 -2.6809 0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6327 1.2765 -0.5297 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3980 2.3524 -0.8584 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 4.4705 -0.7523 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 2.1288 1.6776 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5479 1.7081 -0.3052 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6477 3.0373 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 1.9114 1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 1.3904 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3236 0.8736 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 1.3092 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 -0.2945 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 1.4430 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6526 -0.1067 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7701 -1.5897 0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 1.2167 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 0.7602 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 0.8684 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1959 -1.2048 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9846 -2.4594 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3237 0.6203 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2831 1.6347 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7725 -0.6408 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1778 -0.9838 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2097 2.9792 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0699 -0.0331 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2635 -4.8209 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5340 3.3615 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2309 -3.9865 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8885 -2.5186 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5489 -4.9336 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8510 -4.3529 1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 3.8003 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 1.6006 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7229 2.3932 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 3.8277 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 3.4851 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 2.0662 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 1.1202 2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 2.8433 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 0.3642 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 0.7140 2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8834 1.7834 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 1.7119 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8036 0.8886 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2126 -1.8005 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9843 1.3160 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3565 0.4925 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7661 -1.0752 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 -1.4450 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1371 -0.1615 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 -5.0378 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7033 -4.8694 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7429 -5.5878 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2222 -2.2940 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4679 -1.9076 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9150 4.3394 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3719 -3.7081 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1547 -5.3798 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7737 -4.2684 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8489 -4.7025 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8464 -5.9728 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4577 -4.8742 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8522 -5.0934 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 33 1 0 0 0 0 2 30 1 0 0 0 0 2 36 1 0 0 0 0 3 35 1 0 0 0 0 3 70 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 32 1 0 0 0 0 9 34 2 0 0 0 0 10 39 3 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 44 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 50 1 0 0 0 0 20 25 2 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 31 2 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 31 34 1 0 0 0 0 31 39 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > DB15685 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XIIOFHFUYBLOLW-UHFFFAOYSA-N/SDF?record_type=3d > COC1=NC=C(CN2C3CC2CN(C3)C2=CC=C(C=N2)C2=CC(OCC(C)(C)O)=CN3N=CC(C#N)=C23)C=C1 > InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3 > XIIOFHFUYBLOLW-UHFFFAOYSA-N > C29H31N7O3 > 525.613 > 525.248837886 > 9 > 70 > 3.659576954659047 > 57.29953841768179 > 1 > 1 > 0 > 0 > 6-(2-hydroxy-2-methylpropoxy)-4-(6-{6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile > 3.03 > 3.1393873896666653 > -4.25 > 1 > 0 > 6 > 0 > 14.593168136278184 > 6.28170613655197 > 112.03999999999999 > 158.75269999999998 > 8 > 0 > 2.99e-02 g/l > 6-(2-hydroxy-2-methylpropoxy)-4-(6-{6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile > 0 $$$$