25171648 -OEChem-02042117373D 65 69 0 0 0 0 0 0 0999 V2000 -3.9650 -1.6544 0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9332 -0.9557 -0.5356 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3409 0.8246 -0.7539 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 -1.2626 0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 -3.6099 0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9155 -0.2523 0.3769 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 0.7037 0.4875 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 2.8202 0.8454 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8252 -0.1583 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4846 -0.8091 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2562 1.3089 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0007 -0.6028 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7798 1.4447 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3055 -0.2805 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7916 1.0077 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6287 -1.9649 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 -0.9935 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 -3.2688 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 -2.5723 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 -2.8978 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -2.3566 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6909 -1.4409 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 -2.0408 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 -4.0703 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0999 -3.5291 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 -4.3860 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 1.7952 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -0.1180 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 2.8464 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 2.0731 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1430 1.1333 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 2.4915 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 4.1880 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7379 3.4780 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 5.1746 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 4.8196 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 3.1150 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1771 -0.6939 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0670 -0.3860 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2747 -1.8850 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8216 1.8858 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8731 1.7480 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4096 -1.0364 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4415 -1.1523 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0269 2.5132 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2091 0.9964 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 0.2000 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9424 0.2220 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2051 0.5894 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2945 0.5317 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0451 2.0736 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 0.0685 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 -4.1036 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3618 -1.1282 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6428 -1.9646 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 -1.1349 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -4.7538 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -3.7864 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4835 -5.2974 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 2.9694 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9945 1.2534 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4439 1.4470 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3931 4.5116 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 6.2200 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 5.6002 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 28 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 17 2 0 0 0 0 4 19 1 0 0 0 0 5 18 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 27 2 0 0 0 0 8 37 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > DB15133 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AHYMHWXQRWRBKT-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCC(COC2=CN=C(N=C2)C2=CC(CN3N=C(C=CC3=O)C3=CC(=CC=C3)C#N)=CC=C2)CC1 > InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3 > AHYMHWXQRWRBKT-UHFFFAOYSA-N > C29H28N6O2 > 492.583 > 492.227374166 > 7 > 65 > 0.9927280154976607 > 54.70410460265933 > 1 > 0 > 0 > 0 > 3-{1-[(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}phenyl)methyl]-6-oxo-1,6-dihydropyridazin-3-yl}benzonitrile > 3.996021434000001 > 1 > 1 > 5 > 1 > 9.134353748695272 > 94.71 > 154.742 > 7 > 1 > disodium dexamethasone phosphate(2-) > 0 $$$$