71667668 -OEChem-10051722393D 83 87 0 1 0 0 0 0 0999 V2000 4.8400 -1.5057 0.2889 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2312 -5.7709 -0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 4.6324 -0.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0504 0.2051 0.1941 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 1.1847 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8372 -0.5067 -0.0981 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 -3.8221 0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 2.5463 0.3762 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 0.4880 0.3395 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9555 1.8477 -0.5342 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0182 4.4905 -0.9480 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7309 0.5426 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2806 1.9176 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 -0.5182 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 -0.1714 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 2.2573 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0499 1.1947 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4532 -1.1419 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4352 0.8402 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8380 -1.4958 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 1.5257 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1575 -0.8444 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 2.4810 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 0.9098 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 -2.0227 1.2894 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5156 -3.3382 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 -2.4264 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 -4.3459 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1873 2.8207 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 1.2495 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 2.2049 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 -4.6007 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 -0.1531 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 1.8208 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 0.5148 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -3.9634 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7953 2.4886 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2233 -0.2112 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9648 -0.5752 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 -4.6748 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 3.9258 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7659 0.5686 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2864 1.9413 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -0.6156 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9325 2.7234 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9312 -1.5048 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 2.3931 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 -0.9127 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2763 -0.2487 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5831 3.2178 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4527 -1.2340 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7928 -1.9130 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0947 1.2732 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8293 2.1890 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1175 -2.4874 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4287 0.9204 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1558 1.5765 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7935 -1.5632 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4725 -1.8318 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9077 -0.1290 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1773 -0.8498 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 2.9612 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 0.1743 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 -1.3020 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0282 -3.5808 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5998 -3.3347 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 -2.4101 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 -1.8258 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 -4.3866 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 -5.3557 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 3.5636 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 0.7663 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 3.4215 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 -2.9433 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0269 -1.1156 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8781 0.4156 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1940 0.3200 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9083 -1.0759 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3763 -1.2494 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 -4.2210 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 -5.7025 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0939 5.4885 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8499 3.9323 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 33 1 0 0 0 0 2 32 2 0 0 0 0 3 41 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 27 1 0 0 0 0 7 28 1 0 0 0 0 7 32 1 0 0 0 0 8 31 1 0 0 0 0 8 34 1 0 0 0 0 8 73 1 0 0 0 0 9 33 1 0 0 0 0 9 34 2 0 0 0 0 10 35 1 0 0 0 0 10 37 2 0 0 0 0 11 41 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 46 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 47 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 55 1 0 0 0 0 20 58 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 29 1 0 0 0 0 23 62 1 0 0 0 0 24 30 2 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 26 28 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 31 2 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 32 36 1 0 0 0 0 33 35 2 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 40 2 0 0 0 0 36 74 1 0 0 0 0 37 41 1 0 0 0 0 38 39 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 M END > DB12036 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QKDCLUARMDUUKN-XMMPIXPASA-N/SDF?record_type=3d > CCC1=C(O[C@@H]2CCN(C2)C(=O)C=C)N=C(NC2=CC=C(C=C2)N2CCC(CC2)N2CCN(C)CC2)C(=N1)C(N)=O > InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1 > QKDCLUARMDUUKN-XMMPIXPASA-N > C30H42N8O3 > 562.719 > 562.337987244 > 9 > 83 > 63.571698679218066 > 1 > 2 > 0 > 0 > 6-ethyl-3-({4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-{[(3R)-1-(prop-2-enoyl)pyrrolidin-3-yl]oxy}pyrazine-2-carboxamide > 3.18 > 3.3094704650000013 > -3.91 > 1 > 5 > 1 > 16.860349101446975 > 13.689862305154495 > 8.569243167874546 > 120.16 > 160.67979999999994 > 9 > 0 > 6.88e-02 g/l > 6-ethyl-3-({4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-{[(3R)-1-(prop-2-enoyl)pyrrolidin-3-yl]oxy}pyrazine-2-carboxamide > 0 $$$$