6450806 -OEChem-10051722533D 80 86 0 0 0 0 0 0 0999 V2000 8.2802 4.2622 -0.3959 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 3.5568 1.6803 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1808 -0.0069 -0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 -0.8023 -1.6741 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4768 1.1666 0.2654 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5751 0.8067 -1.9157 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8636 -0.1560 0.1768 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.0379 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 -0.0451 -2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 -2.1994 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 0.3702 -1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 -1.7015 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 -0.8847 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 -0.3802 -1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8805 -1.9146 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 0.3100 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1273 0.9706 1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5105 -1.6073 1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8608 -0.2192 2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -1.5867 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1442 2.2372 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 -3.2773 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9166 -2.6685 2.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -1.1641 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1927 1.9922 -1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 -4.3062 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7103 -4.0012 2.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6671 3.3605 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 -1.0296 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 -0.9178 -2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0435 -0.6395 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 -0.5276 -1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8939 -0.3884 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8481 5.4361 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5933 0.1167 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0402 0.5122 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4379 1.5093 1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1695 0.1723 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6794 1.1803 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7840 1.8455 1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0595 -0.4882 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0482 1.4973 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4205 -0.1733 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9158 0.8208 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 0.8890 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8103 -0.5195 -3.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 -2.8501 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5455 -2.8110 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 1.0105 -2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 0.9729 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -1.2043 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -2.6114 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 0.2694 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 0.2135 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0402 0.8251 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 1.8646 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6608 -0.1961 3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9428 -0.0820 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 -2.1855 -2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -2.2646 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3678 -3.5876 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4127 -2.4520 3.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6331 2.6021 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 -5.3421 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0373 -4.7946 2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 -1.2202 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -1.0219 -3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3381 -0.5511 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0826 -0.3328 -2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 6.0223 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6336 5.1580 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2898 6.0396 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9929 0.8867 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5085 -0.8434 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7438 2.0215 2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1311 2.6293 2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6964 -1.2708 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4463 2.2737 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0902 -0.7063 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9728 1.0684 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 34 1 0 0 0 0 2 28 2 0 0 0 0 3 33 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 6 16 2 0 0 0 0 6 25 1 0 0 0 0 7 36 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 17 19 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 24 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 25 2 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 22 61 1 0 0 0 0 23 27 1 0 0 0 0 23 62 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 63 1 0 0 0 0 26 27 2 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 30 32 2 0 0 0 0 30 67 1 0 0 0 0 31 33 2 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 37 1 0 0 0 0 37 40 2 0 0 0 0 37 75 1 0 0 0 0 38 39 1 0 0 0 0 38 41 2 0 0 0 0 39 40 1 0 0 0 0 39 42 2 0 0 0 0 40 76 1 0 0 0 0 41 43 1 0 0 0 0 41 77 1 0 0 0 0 42 44 1 0 0 0 0 42 78 1 0 0 0 0 43 44 2 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 M END > DB12799 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TULGGJGJQXESOO-UHFFFAOYSA-N/SDF?record_type=3d > COC(=O)C1=CN=C2N1CCC1=CC=CC=C1C2=C1CCN(CCC2=CC=C(OCC3=CC=C4C=CC=CC4=N3)C=C2)CC1 > InChI=1S/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3 > TULGGJGJQXESOO-UHFFFAOYSA-N > C37H36N4O3 > 584.72 > 584.278741035 > 5 > 80 > 67.98924786388315 > 0 > 0 > 0 > 0 > methyl 2-[1-(2-{4-[(quinolin-2-yl)methoxy]phenyl}ethyl)piperidin-4-ylidene]-4,7-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3,5,10,12-pentaene-6-carboxylate > 6.11 > 6.281426671333334 > -6.11 > 1 > 7 > 1 > 8.11043946566361 > 69.48 > 182.16099999999992 > 8 > 0 > 4.53e-04 g/l > methyl 2-(1-{2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl}piperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3,5,10,12-pentaene-6-carboxylate > 0 $$$$