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1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 -1.3107 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9750 1.6514 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 -0.4378 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -2.4676 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -0.7217 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -2.7513 1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1451 -1.8784 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 2.6935 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5564 2.8664 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 4.0495 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 3.8294 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8160 4.9490 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 0.4476 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 -1.4883 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 1.8756 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8913 -0.2784 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7959 -2.2143 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1406 0.3793 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8539 -3.6647 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9328 1.0215 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0880 -1.6189 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1976 -0.1045 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5285 0.9689 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 0.3548 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7630 -1.1158 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 -1.4272 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1118 -2.5573 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 -1.9326 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 -0.4937 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9363 0.8480 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5264 -0.2008 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2384 -1.2555 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8761 -0.6165 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8822 0.2533 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8855 1.6743 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5256 2.3082 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2944 1.2913 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7248 2.6752 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7128 1.2552 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4665 1.6899 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 -3.1794 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 -0.0285 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 -3.6583 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 2.2178 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8074 4.5495 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 3.9270 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 1.9110 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5674 3.2882 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6220 3.4147 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4332 4.0203 2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 5.9498 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8356 4.5718 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6879 2.3109 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7209 -3.0004 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5177 2.6857 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 1.7275 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 2.1588 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9175 1.1170 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7793 -0.3710 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2266 0.2684 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8467 1.4775 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3739 1.7979 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1401 -5.2988 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8503 -3.7678 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 35 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 39 2 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 28 1 0 0 0 0 7 33 1 0 0 0 0 7 73 1 0 0 0 0 8 27 1 0 0 0 0 8 34 1 0 0 0 0 8 74 1 0 0 0 0 9 33 1 0 0 0 0 9 34 2 0 0 0 0 10 36 1 0 0 0 0 10 37 2 0 0 0 0 11 39 1 0 0 0 0 11 83 1 0 0 0 0 11 84 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 53 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 61 1 0 0 0 0 25 27 2 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 36 2 0 0 0 0 34 37 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 M END > DB12141 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GYQYAJJFPNQOOW-UHFFFAOYSA-N/SDF?record_type=3d > CCC1=C(NC2CCOCC2)N=C(NC2=CC=C(N3CCC(CC3)N3CCN(C)CC3)C(OC)=C2)C(=N1)C(N)=O > InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34) > GYQYAJJFPNQOOW-UHFFFAOYSA-N > C29H44N8O3 > 552.724 > 552.353637309 > 10 > 84 > 62.9205878508428 > 1 > 3 > 0 > 0 > 6-ethyl-3-({3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-[(oxan-4-yl)amino]pyrazine-2-carboxamide > 3.51 > 2.793400956000003 > -4.39 > 1 > 5 > 1 > 16.886004825059935 > 14.212237369142478 > 8.473379851691913 > 121.11 > 159.84449999999993 > 9 > 0 > 2.23e-02 g/l > 6-ethyl-3-({3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-(oxan-4-ylamino)pyrazine-2-carboxamide > 0 $$$$